Descriptor,Type,Program,Program_version,Sf_ID,Entry_ID,Comp_ID
InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,INCHI,na,na,7,bmse000001,1
InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,INCHI,ALATIS,3.003,7,bmse000001,1
"InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1",INCHI,na,na,30,bmse000002,1
"InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1",INCHI,ALATIS,3.003,30,bmse000002,1
"InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1",INCHI,na,na,55,bmse000003,1
"InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1",INCHI,ALATIS,3.003,55,bmse000003,1
"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",INCHI,na,na,76,bmse000004,1
"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",INCHI,ALATIS,3.003,76,bmse000004,1
"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",INCHI,na,na,104,bmse000005,1
"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",INCHI,ALATIS,3.003,104,bmse000005,1
"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",INCHI,na,na,129,bmse000006,1
"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",INCHI,ALATIS,3.003,129,bmse000006,1
"InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1",INCHI,na,na,155,bmse000007,1
"InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1",INCHI,ALATIS,3.003,155,bmse000007,1
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1",INCHI,na,na,177,bmse000008,1
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1",INCHI,ALATIS,3.003,177,bmse000008,1
"InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1",INCHI,na,na,199,bmse000010,1
"InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1",INCHI,ALATIS,3.003,199,bmse000010,1
"InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1",INCHI,na,na,223,bmse000011,1
"InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1",INCHI,ALATIS,3.003,223,bmse000011,1
"InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1",INCHI,na,na,244,bmse000012,1
"InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1",INCHI,ALATIS,3.003,244,bmse000012,1
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1",INCHI,na,na,271,bmse000013,1
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1",INCHI,ALATIS,3.003,271,bmse000013,1
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1",INCHI,na,na,294,bmse000015,1
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1",INCHI,ALATIS,3.003,294,bmse000015,1
"InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1",INCHI,na,na,319,bmse000016,1
"InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1",INCHI,ALATIS,3.003,319,bmse000016,1
"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1",INCHI,na,na,341,bmse000017,1
"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1",INCHI,ALATIS,3.003,341,bmse000017,1
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1",INCHI,na,na,365,bmse000018,1
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1",INCHI,ALATIS,3.003,365,bmse000018,1
"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1",INCHI,na,na,388,bmse000019,1
"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1",INCHI,ALATIS,3.003,388,bmse000019,1
"InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1",INCHI,na,na,412,bmse000020,1
"InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m1/s1",INCHI,ALATIS,3.003,412,bmse000020,1
"InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1",INCHI,na,na,434,bmse000022,1
"InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1",INCHI,ALATIS,3.003,434,bmse000022,1
"InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1",INCHI,na,na,457,bmse000023,1
"InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1",INCHI,ALATIS,3.003,457,bmse000023,1
"InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1",INCHI,na,na,481,bmse000025,1
"InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m1/s1",INCHI,ALATIS,3.003,481,bmse000025,1
"InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1",INCHI,na,na,503,bmse000026,1
"InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1",INCHI,ALATIS,3.003,503,bmse000026,1
"InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5?/m1/s1",INCHI,na,na,527,bmse000027,1
"InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5+/m1/s1",INCHI,ALATIS,3.003,527,bmse000027,1
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",INCHI,na,na,548,bmse000028,1
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",INCHI,ALATIS,3.003,548,bmse000028,1
"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",INCHI,na,na,571,bmse000029,1
"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",INCHI,ALATIS,3.003,571,bmse000029,1
"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",INCHI,na,na,596,bmse000030,1
"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",INCHI,ALATIS,3.003,596,bmse000030,1
"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",INCHI,na,na,621,bmse000031,1
"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",INCHI,ALATIS,3.003,621,bmse000031,1
"InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1",INCHI,na,na,644,bmse000032,1
"InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1",INCHI,ALATIS,3.003,644,bmse000032,1
"InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1",INCHI,na,na,669,bmse000033,1
"InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+/m0/s1",INCHI,ALATIS,3.003,669,bmse000033,1
"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",INCHI,na,na,691,bmse000034,1
"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",INCHI,ALATIS,3.003,691,bmse000034,1
"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",INCHI,na,na,715,bmse000035,1
"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",INCHI,ALATIS,3.003,715,bmse000035,1
"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1",INCHI,na,na,742,bmse000036,1
"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m0/s1",INCHI,ALATIS,3.003,742,bmse000036,1
"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)",INCHI,na,na,764,bmse000037,1
"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",INCHI,ALATIS,3.003,764,bmse000037,1
"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",INCHI,na,na,789,bmse000038,1
"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",INCHI,ALATIS,3.003,789,bmse000038,1
"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",INCHI,na,na,812,bmse000039,1
"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",INCHI,ALATIS,3.003,812,bmse000039,1
"InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1",INCHI,na,na,833,bmse000040,1
"InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1",INCHI,ALATIS,3.003,833,bmse000040,1
"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",INCHI,na,na,855,bmse000041,1
"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",INCHI,ALATIS,3.003,855,bmse000041,1
"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",INCHI,na,na,878,bmse000042,1
"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",INCHI,ALATIS,3.003,878,bmse000042,1
"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",INCHI,na,na,902,bmse000043,1
"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",INCHI,ALATIS,3.003,902,bmse000043,1
"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",INCHI,na,na,926,bmse000044,1
"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",INCHI,ALATIS,3.003,926,bmse000044,1
"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",INCHI,na,na,951,bmse000045,1
"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",INCHI,ALATIS,3.003,951,bmse000045,1
"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",INCHI,na,na,976,bmse000046,1
"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1",INCHI,ALATIS,3.003,976,bmse000046,1
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",INCHI,na,na,1000,bmse000047,1
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",INCHI,ALATIS,3.003,1000,bmse000047,1
"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",INCHI,na,na,1024,bmse000048,1
"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",INCHI,ALATIS,3.003,1024,bmse000048,1
"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",INCHI,na,na,1045,bmse000049,1
"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",INCHI,ALATIS,3.003,1045,bmse000049,1
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",INCHI,na,na,1066,bmse000050,1
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",INCHI,ALATIS,3.003,1066,bmse000050,1
"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",INCHI,na,na,1086,bmse000051,1
"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",INCHI,ALATIS,3.003,1086,bmse000051,1
"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",INCHI,na,na,1114,bmse000052,1
"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",INCHI,ALATIS,3.003,1114,bmse000052,1
"InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",INCHI,na,na,1135,bmse000053,1
"InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",INCHI,ALATIS,3.003,1135,bmse000053,1
"InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",INCHI,na,na,1161,bmse000054,1
"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",INCHI,ALATIS,3.003,1723,bmse000078,1
"InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",INCHI,ALATIS,3.003,1161,bmse000054,1
"InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",INCHI,na,na,1189,bmse000055,1
"InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",INCHI,ALATIS,3.003,1189,bmse000055,1
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1",INCHI,na,na,1216,bmse000056,1
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8+/m1/s1",INCHI,ALATIS,3.003,1216,bmse000056,1
"InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1",INCHI,na,na,1238,bmse000057,1
"InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1",INCHI,ALATIS,3.003,1238,bmse000057,1
"InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1",INCHI,na,na,1260,bmse000058,1
"InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1",INCHI,ALATIS,3.003,1260,bmse000058,1
"InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1",INCHI,na,na,1282,bmse000059,1
"InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27+/m0/s1",INCHI,ALATIS,3.003,1282,bmse000059,1
"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",INCHI,na,na,1303,bmse000060,1
"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",INCHI,ALATIS,3.003,1303,bmse000060,1
"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",INCHI,na,na,1330,bmse000061,1
"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",INCHI,ALATIS,3.003,1330,bmse000061,1
"InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5?",INCHI,na,na,1356,bmse000062,1
"InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+",INCHI,ALATIS,3.003,1356,bmse000062,1
"InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)",INCHI,na,na,1379,bmse000063,1
"InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)",INCHI,ALATIS,3.003,1379,bmse000063,1
"InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)",INCHI,na,na,1403,bmse000064,1
"InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)",INCHI,ALATIS,3.003,1403,bmse000064,1
"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1",INCHI,na,na,1428,bmse000065,1
"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1",INCHI,ALATIS,3.003,1428,bmse000065,1
"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",INCHI,na,na,1452,bmse000066,1
"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",INCHI,ALATIS,3.003,1452,bmse000066,1
"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",INCHI,na,na,1475,bmse000067,1
"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",INCHI,ALATIS,3.003,1475,bmse000067,1
"InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1",INCHI,na,na,1498,bmse000068,1
"InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1",INCHI,ALATIS,3.003,1498,bmse000068,1
"InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3",INCHI,na,na,1520,bmse000069,1
"InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3",INCHI,ALATIS,3.003,1520,bmse000069,1
"InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1",INCHI,na,na,1544,bmse000070,1
"InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1",INCHI,ALATIS,3.003,1544,bmse000070,1
"InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",INCHI,na,na,1566,bmse000071,1
"InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",INCHI,ALATIS,3.003,1566,bmse000071,1
InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2,INCHI,na,na,1588,bmse000072,1
InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2,INCHI,ALATIS,3.003,1588,bmse000072,1
"InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1",INCHI,na,na,1608,bmse000073,1
"InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1",INCHI,ALATIS,3.003,1608,bmse000073,1
"InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1",INCHI,na,na,1631,bmse000074,1
"InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1",INCHI,ALATIS,3.003,1631,bmse000074,1
"InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1",INCHI,na,na,1655,bmse000075,1
"InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1",INCHI,ALATIS,3.003,1655,bmse000075,1
"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",INCHI,na,na,1677,bmse000076,1
"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",INCHI,ALATIS,3.003,1677,bmse000076,1
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,INCHI,na,na,1701,bmse000077,1
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,INCHI,ALATIS,3.003,1701,bmse000077,1
"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",INCHI,na,na,1723,bmse000078,1
"InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)",INCHI,na,na,1747,bmse000079,1
"InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)",INCHI,ALATIS,3.003,1747,bmse000079,1
"InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)",INCHI,na,na,1768,bmse000080,1
"InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)/t4-/m0/s1",INCHI,ALATIS,3.003,1768,bmse000080,1
"InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+",INCHI,na,na,1790,bmse000083,1
"InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+",INCHI,ALATIS,3.003,1790,bmse000083,1
"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1",INCHI,na,na,1812,bmse000084,1
"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1",INCHI,ALATIS,3.003,1812,bmse000084,1
"InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1",INCHI,na,na,1834,bmse000086,1
"InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1",INCHI,ALATIS,3.003,1834,bmse000086,1
"InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1",INCHI,na,na,1856,bmse000087,1
"InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1",INCHI,ALATIS,3.003,1856,bmse000087,1
"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",INCHI,na,na,1878,bmse000089,1
"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",INCHI,ALATIS,3.003,1878,bmse000089,1
"InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)",INCHI,na,na,1901,bmse000090,1
"InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)",INCHI,ALATIS,3.003,1901,bmse000090,1
"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",INCHI,na,na,1923,bmse000091,1
"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",INCHI,ALATIS,3.003,1923,bmse000091,1
"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",INCHI,na,na,1950,bmse000092,1
"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",INCHI,ALATIS,3.003,1950,bmse000092,1
"InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+",INCHI,na,na,1971,bmse000093,1
"InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+",INCHI,ALATIS,3.003,1971,bmse000093,1
"InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",INCHI,na,na,1993,bmse000094,1
"InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",INCHI,ALATIS,3.003,1993,bmse000094,1
"InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2",INCHI,na,na,2015,bmse000095,1
"InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+",INCHI,ALATIS,3.003,2015,bmse000095,1
"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",INCHI,na,na,2037,bmse000096,1
"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",INCHI,ALATIS,3.003,2037,bmse000096,1
"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",INCHI,na,na,2059,bmse000097,1
"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",INCHI,ALATIS,3.003,2059,bmse000097,1
"InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1",INCHI,na,na,2081,bmse000098,1
"InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1",INCHI,ALATIS,3.003,2081,bmse000098,1
"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1",INCHI,na,na,2106,bmse000099,1
"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1",INCHI,ALATIS,3.003,2106,bmse000099,1
"InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2",INCHI,na,na,2128,bmse000100,1
"InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+",INCHI,ALATIS,3.003,2128,bmse000100,1
"InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)",INCHI,na,na,2150,bmse000101,1
"InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)",INCHI,ALATIS,3.003,2150,bmse000101,1
"InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5+,6+",INCHI,na,na,2172,bmse000102,1
"InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5+,6+",INCHI,ALATIS,3.003,2172,bmse000102,1
"InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-",INCHI,na,na,2194,bmse000103,1
"InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-",INCHI,ALATIS,3.003,2194,bmse000103,1
"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",INCHI,na,na,2217,bmse000104,1
"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",INCHI,ALATIS,3.003,2217,bmse000104,1
"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",INCHI,na,na,2239,bmse000105,1
"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",INCHI,ALATIS,3.003,2239,bmse000105,1
"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",INCHI,na,na,2261,bmse000106,1
"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",INCHI,ALATIS,3.003,2261,bmse000106,1
"InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)",INCHI,na,na,2279,bmse000107,1
"InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)",INCHI,ALATIS,3.003,2279,bmse000107,1
"InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)",INCHI,na,na,2300,bmse000108,1
"InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-,10+",INCHI,ALATIS,3.003,2300,bmse000108,1
InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,INCHI,na,na,2321,bmse000109,1
InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,INCHI,ALATIS,3.003,2321,bmse000109,1
"InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3",INCHI,na,na,2343,bmse000110,1
"InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3",INCHI,ALATIS,3.003,2343,bmse000110,1
"InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)",INCHI,na,na,2365,bmse000111,1
"InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)",INCHI,ALATIS,3.003,2365,bmse000111,1
"InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)",INCHI,na,na,2386,bmse000112,1
"InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)",INCHI,ALATIS,3.003,2386,bmse000112,1
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H,INCHI,na,na,2409,bmse000113,1
"InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-",INCHI,ALATIS,3.003,2409,bmse000113,1
"InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1",INCHI,na,na,2431,bmse000114,1
"InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1",INCHI,ALATIS,3.003,2431,bmse000114,1
"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1",INCHI,na,na,2454,bmse000115,1
"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1",INCHI,ALATIS,3.003,2454,bmse000115,1
"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",INCHI,na,na,2476,bmse000116,1
"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",INCHI,ALATIS,3.003,2476,bmse000116,1
"InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2",INCHI,na,na,2497,bmse000117,1
"InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2",INCHI,ALATIS,3.003,2497,bmse000117,1
"InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/f/h5,7H",INCHI,na,na,2515,bmse000118,1
"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",INCHI,ALATIS,3.003,2515,bmse000118,1
"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",INCHI,na,na,2534,bmse000119,1
"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",INCHI,ALATIS,3.003,2534,bmse000119,1
"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",INCHI,na,na,2556,bmse000120,1
"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",INCHI,ALATIS,3.003,2556,bmse000120,1
"InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2",INCHI,na,na,2578,bmse000121,1
"InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+",INCHI,ALATIS,3.003,2578,bmse000121,1
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",INCHI,na,na,2600,bmse000123,1
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",INCHI,ALATIS,3.003,2600,bmse000123,1
"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+",INCHI,na,na,2626,bmse000124,1
"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+",INCHI,ALATIS,3.003,2626,bmse000124,1
"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",INCHI,na,na,2648,bmse000125,1
"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",INCHI,ALATIS,3.003,2648,bmse000125,1
"InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)",INCHI,na,na,2671,bmse000126,1
"InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)",INCHI,ALATIS,3.003,2671,bmse000126,1
"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",INCHI,na,na,2688,bmse000127,1
"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",INCHI,ALATIS,3.003,2688,bmse000127,1
"InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1",INCHI,na,na,2711,bmse000128,1
"InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1",INCHI,ALATIS,3.003,2711,bmse000128,1
"InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5?",INCHI,na,na,2732,bmse000129,1
"InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-",INCHI,ALATIS,3.003,2732,bmse000129,1
"InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3",INCHI,na,na,2755,bmse000130,1
"InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3",INCHI,ALATIS,3.003,2755,bmse000130,1
"InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)",INCHI,na,na,2777,bmse000131,1
"InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)",INCHI,ALATIS,3.003,2777,bmse000131,1
"InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)",INCHI,na,na,2799,bmse000132,1
"InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)",INCHI,ALATIS,3.003,2799,bmse000132,1
"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",INCHI,na,na,2821,bmse000133,1
"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",INCHI,ALATIS,3.003,2821,bmse000133,1
"InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)",INCHI,na,na,2843,bmse000134,1
"InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)",INCHI,ALATIS,3.003,2843,bmse000134,1
"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)",INCHI,na,na,2865,bmse000135,1
"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)",INCHI,ALATIS,3.003,2865,bmse000135,1
"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",INCHI,na,na,2883,bmse000137,1
"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",INCHI,ALATIS,3.003,2883,bmse000137,1
"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1",INCHI,na,na,2904,bmse000138,1
"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1",INCHI,ALATIS,3.003,2904,bmse000138,1
"InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1",INCHI,na,na,2928,bmse000139,1
"InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1",INCHI,ALATIS,3.003,2928,bmse000139,1
"InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1",INCHI,na,na,2950,bmse000140,1
"InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6+/m0/s1",INCHI,ALATIS,3.003,2950,bmse000140,1
"InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5-/m1/s1",INCHI,na,na,2972,bmse000141,1
"InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5-/m1/s1",INCHI,ALATIS,3.003,2972,bmse000141,1
"InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3",INCHI,na,na,2994,bmse000142,1
"InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m0/s1",INCHI,ALATIS,3.003,2994,bmse000142,1
"InChI=1S/C8H9ClN2O/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3,(H,11,12)",INCHI,na,na,3016,bmse000143,1
"InChI=1S/C8H9ClN2O/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3,(H,11,12)",INCHI,ALATIS,3.003,3016,bmse000143,1
"InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2",INCHI,na,na,3037,bmse000144,1
"InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2",INCHI,ALATIS,3.003,3037,bmse000144,1
"InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)",INCHI,na,na,3058,bmse000145,1
"InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1",INCHI,ALATIS,3.003,3058,bmse000145,1
"InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)",INCHI,na,na,3083,bmse000146,1
"InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)",INCHI,ALATIS,3.003,3083,bmse000146,1
"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",INCHI,na,na,3103,bmse000147,1
"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",INCHI,ALATIS,3.003,3103,bmse000147,1
"InChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h3-5H2,1-2H3",INCHI,na,na,3124,bmse000148,1
"InChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h3-5H2,1-2H3",INCHI,ALATIS,3.003,3124,bmse000148,1
"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",INCHI,na,na,3144,bmse000150,1
"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",INCHI,ALATIS,3.003,3144,bmse000150,1
"InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1",INCHI,na,na,3165,bmse000151,1
"InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1",INCHI,ALATIS,3.003,3165,bmse000151,1
"InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3",INCHI,na,na,3187,bmse000152,1
"InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",INCHI,ALATIS,3.003,3187,bmse000152,1
"InChI=1S/C6H13NO2S.HI/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H",INCHI,na,na,3209,bmse000153,1
"InChI=1S/C6H13NO2S.HI/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1",INCHI,ALATIS,3.003,3209,bmse000153,1
InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2,INCHI,na,na,3231,bmse000154,1
InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2,INCHI,ALATIS,3.003,3231,bmse000154,1
"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",INCHI,na,na,3252,bmse000155,1
"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",INCHI,ALATIS,3.003,3252,bmse000155,1
"InChI=1S/C5H11O5P/c1-8-5(6)4-11(7,9-2)10-3/h4H2,1-3H3",INCHI,na,na,3276,bmse000156,1
"InChI=1S/C5H11O5P/c1-8-5(6)4-11(7,9-2)10-3/h4H2,1-3H3",INCHI,ALATIS,3.003,3276,bmse000156,1
"InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)",INCHI,na,na,3297,bmse000157,1
"InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1",INCHI,ALATIS,3.003,3297,bmse000157,1
"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",INCHI,na,na,3319,bmse000158,1
"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",INCHI,ALATIS,3.003,3319,bmse000158,1
"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",INCHI,na,na,3342,bmse000159,1
"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",INCHI,ALATIS,3.003,3342,bmse000159,1
"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",INCHI,na,na,3366,bmse000160,1
"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",INCHI,ALATIS,3.003,3366,bmse000160,1
"InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)",INCHI,na,na,3387,bmse000161,1
"InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1",INCHI,ALATIS,3.003,3387,bmse000161,1
"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",INCHI,na,na,3412,bmse000162,1
"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",INCHI,ALATIS,3.003,3412,bmse000162,1
"InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8?/m1/s1",INCHI,na,na,3433,bmse000163,1
"InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1",INCHI,ALATIS,3.003,3433,bmse000163,1
"InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)",INCHI,na,na,3455,bmse000166,1
"InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3+,4+/m1/s1",INCHI,ALATIS,3.003,3455,bmse000166,1
"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",INCHI,na,na,3477,bmse000167,1
"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2+",INCHI,ALATIS,3.003,3477,bmse000167,1
"InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1",INCHI,na,na,3499,bmse000168,1
"InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1",INCHI,ALATIS,3.003,3499,bmse000168,1
"InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",INCHI,na,na,3520,bmse000169,1
"InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",INCHI,ALATIS,3.003,3520,bmse000169,1
"InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1",INCHI,na,na,3542,bmse000170,1
"InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1",INCHI,ALATIS,3.003,3542,bmse000170,1
"InChI=1S/C7H10NO3P/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,7H,8H2,(H2,9,10,11)",INCHI,na,na,3565,bmse000171,1
"InChI=1S/C7H10NO3P/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,7H,8H2,(H2,9,10,11)/t7-/m1/s1",INCHI,ALATIS,3.003,3565,bmse000171,1
"InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1",INCHI,na,na,3586,bmse000172,1
"InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1",INCHI,ALATIS,3.003,3586,bmse000172,1
"InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2",INCHI,na,na,3608,bmse000173,1
"InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2",INCHI,ALATIS,3.003,3608,bmse000173,1
"InChI=1S/C9H8N2O5/c1-5(12)10-6-2-3-8(11(15)16)7(4-6)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14)",INCHI,na,na,3629,bmse000174,1
"InChI=1S/C9H8N2O5/c1-5(12)10-6-2-3-8(11(15)16)7(4-6)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14)",INCHI,ALATIS,3.003,3629,bmse000174,1
"InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",INCHI,na,na,3650,bmse000175,1
"InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",INCHI,ALATIS,3.003,3650,bmse000175,1
"InChI=1S/C4H7N3S/c1-2-3-6-7-4(5)8-3/h2H2,1H3,(H2,5,7)",INCHI,na,na,3672,bmse000176,1
"InChI=1S/C4H7N3S/c1-2-3-6-7-4(5)8-3/h2H2,1H3,(H2,5,7)",INCHI,ALATIS,3.003,3672,bmse000176,1
"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",INCHI,na,na,3692,bmse000177,1
"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",INCHI,ALATIS,3.003,3692,bmse000177,1
"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",INCHI,na,na,3714,bmse000178,1
"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",INCHI,ALATIS,3.003,3714,bmse000178,1
"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",INCHI,na,na,3735,bmse000179,1
"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",INCHI,ALATIS,3.003,3735,bmse000179,1
"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",INCHI,na,na,3756,bmse000180,1
"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",INCHI,ALATIS,3.003,3756,bmse000180,1
"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m0/s1",INCHI,na,na,3777,bmse000182,1
"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m0/s1",INCHI,ALATIS,3.003,3777,bmse000182,1
"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",INCHI,na,na,3799,bmse000183,1
"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",INCHI,ALATIS,3.003,3799,bmse000183,1
"InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2",INCHI,na,na,3822,bmse000184,1
"InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2",INCHI,ALATIS,3.003,3822,bmse000184,1
"InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1",INCHI,na,na,3845,bmse000185,1
"InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1",INCHI,ALATIS,3.003,3845,bmse000185,1
"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",INCHI,na,na,3871,bmse000187,1
"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",INCHI,ALATIS,3.003,3871,bmse000187,1
"InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16+/m1/s1",INCHI,na,na,3891,bmse000188,1
"InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16+/m1/s1",INCHI,ALATIS,3.003,3891,bmse000188,1
"InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1",INCHI,na,na,3911,bmse000189,1
"InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1",INCHI,ALATIS,3.003,3911,bmse000189,1
"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",INCHI,na,na,3933,bmse000190,1
"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",INCHI,ALATIS,3.003,3933,bmse000190,1
"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",INCHI,na,na,3958,bmse000191,1
"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",INCHI,ALATIS,3.003,3958,bmse000191,1
"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",INCHI,na,na,3983,bmse000193,1
"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m0/s1",INCHI,ALATIS,3.003,3983,bmse000193,1
"InChI=1S/C6H14N4O2.C5H9NO4/c7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2,6H2,(H,7,8)(H,9,10)",INCHI,na,na,4005,bmse000194,1
"InChI=1S/C6H14N4O2.C5H9NO4/c7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2,6H2,(H,7,8)(H,9,10)/t4-;3-/m01/s1",INCHI,ALATIS,3.003,4005,bmse000194,1
"InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1",INCHI,na,na,4027,bmse000195,1
"InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1",INCHI,ALATIS,3.003,4027,bmse000195,1
"InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9+/m1/s1",INCHI,na,na,4049,bmse000196,1
"InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9+/m1/s1",INCHI,ALATIS,3.003,4049,bmse000196,1
"InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1",INCHI,na,na,4071,bmse000198,1
"InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1",INCHI,ALATIS,3.003,4071,bmse000198,1
"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-",INCHI,na,na,4093,bmse000199,1
"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-",INCHI,ALATIS,3.003,4093,bmse000199,1
"InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",INCHI,na,na,4115,bmse000200,1
"InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",INCHI,ALATIS,3.003,4115,bmse000200,1
"InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1",INCHI,ALATIS,3.003,4660,bmse000230,1
"InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1",INCHI,na,na,4137,bmse000201,1
"InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7+,8-,9+,10-,11+,12+,13-,14-,15+,16-,17+,18-/m1/s1",INCHI,ALATIS,3.003,4137,bmse000201,1
"InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)",INCHI,na,na,4160,bmse000202,1
"InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)",INCHI,ALATIS,3.003,4160,bmse000202,1
"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",INCHI,na,na,4182,bmse000203,1
"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",INCHI,ALATIS,3.003,4182,bmse000203,1
"InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1",INCHI,na,na,4204,bmse000204,1
"InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1",INCHI,ALATIS,3.003,4204,bmse000204,1
"InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-2/t4-,5-,6-,7-,8?/m1/s1",INCHI,na,na,4225,bmse000205,1
"InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5+,6-,7+,8+/m1/s1",INCHI,ALATIS,3.003,4225,bmse000205,1
"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",INCHI,na,na,4247,bmse000206,1
"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",INCHI,ALATIS,3.003,4247,bmse000206,1
"InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2",INCHI,na,na,4269,bmse000207,1
"InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2",INCHI,ALATIS,3.003,4269,bmse000207,1
"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1",INCHI,na,na,4291,bmse000208,1
"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1",INCHI,ALATIS,3.003,4291,bmse000208,1
"InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)",INCHI,na,na,4313,bmse000209,1
"InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1",INCHI,ALATIS,3.003,4313,bmse000209,1
"InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1",INCHI,na,na,4334,bmse000210,1
"InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1",INCHI,ALATIS,3.003,4334,bmse000210,1
"InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1",INCHI,na,na,4355,bmse000211,1
"InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1",INCHI,ALATIS,3.003,4355,bmse000211,1
"InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-",INCHI,na,na,4376,bmse000212,1
"InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-",INCHI,ALATIS,3.003,4376,bmse000212,1
"InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m0/s1",INCHI,na,na,4399,bmse000213,1
"InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m0/s1",INCHI,ALATIS,3.003,4399,bmse000213,1
"InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1",INCHI,na,na,4421,bmse000216,1
"InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6+/m0/s1",INCHI,ALATIS,3.003,4421,bmse000216,1
"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",INCHI,na,na,4443,bmse000219,1
"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",INCHI,ALATIS,3.003,4443,bmse000219,1
"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",INCHI,na,na,4465,bmse000220,1
"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",INCHI,ALATIS,3.003,4465,bmse000220,1
"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",INCHI,na,na,4487,bmse000221,1
"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",INCHI,ALATIS,3.003,4487,bmse000221,1
"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)",INCHI,na,na,4509,bmse000222,1
"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",INCHI,ALATIS,3.003,4509,bmse000222,1
"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",INCHI,na,na,4531,bmse000223,1
"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",INCHI,ALATIS,3.003,4531,bmse000223,1
InChI=1S/C3H9N/c1-4(2)3/h1-3H3,INCHI,na,na,4552,bmse000224,1
InChI=1S/C3H9N/c1-4(2)3/h1-3H3,INCHI,ALATIS,3.003,4552,bmse000224,1
"InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2",INCHI,na,na,4573,bmse000225,1
"InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1",INCHI,ALATIS,3.003,4573,bmse000225,1
"InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16-,19-,20-,21-,26-/m1/s1",INCHI,na,na,4594,bmse000226,1
"InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16-,19-,20-,21-,26-/m1/s1",INCHI,ALATIS,3.003,4594,bmse000226,1
"InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1",INCHI,na,na,4615,bmse000227,1
"InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1",INCHI,ALATIS,3.003,4615,bmse000227,1
"InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1",INCHI,na,na,4638,bmse000228,1
"InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1",INCHI,ALATIS,3.003,4638,bmse000228,1
"InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1",INCHI,na,na,4660,bmse000230,1
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",INCHI,na,na,4682,bmse000231,1
"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",INCHI,ALATIS,3.003,4682,bmse000231,1
"InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1",INCHI,na,na,4704,bmse000232,1
"InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1",INCHI,ALATIS,3.003,4704,bmse000232,1
"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1",INCHI,na,na,4725,bmse000233,1
"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1",INCHI,ALATIS,3.003,4725,bmse000233,1
"InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1",INCHI,na,na,4746,bmse000235,1
"InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1",INCHI,ALATIS,3.003,4746,bmse000235,1
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",INCHI,na,na,4768,bmse000236,1
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",INCHI,ALATIS,3.003,4768,bmse000236,1
"InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1",INCHI,na,na,4789,bmse000237,1
"InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1",INCHI,ALATIS,3.003,4789,bmse000237,1
"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1",INCHI,na,na,4811,bmse000238,1
"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1",INCHI,ALATIS,3.003,4811,bmse000238,1
"InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1",INCHI,na,na,4833,bmse000239,1
"InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1",INCHI,ALATIS,3.003,4833,bmse000239,1
"InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1",INCHI,na,na,4855,bmse000240,1
"InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1",INCHI,ALATIS,3.003,4855,bmse000240,1
"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",INCHI,na,na,4877,bmse000241,1
"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",INCHI,ALATIS,3.003,4877,bmse000241,1
"InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)",INCHI,na,na,4898,bmse000242,1
"InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)",INCHI,ALATIS,3.003,4898,bmse000242,1
"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",INCHI,na,na,4919,bmse000243,1
"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",INCHI,ALATIS,3.003,4919,bmse000243,1
"InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1",INCHI,na,na,4942,bmse000244,1
"InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1",INCHI,ALATIS,3.003,4942,bmse000244,1
"InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)",INCHI,na,na,4964,bmse000245,1
"InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)",INCHI,ALATIS,3.003,4964,bmse000245,1
"InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1",INCHI,na,na,4985,bmse000246,1
"InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1",INCHI,ALATIS,3.003,4985,bmse000246,1
"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1",INCHI,na,na,5007,bmse000247,1
"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1",INCHI,ALATIS,3.003,5007,bmse000247,1
"InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)",INCHI,na,na,5028,bmse000248,1
"InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)",INCHI,ALATIS,3.003,5028,bmse000248,1
"InChI=1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3",INCHI,na,na,5051,bmse000249,1
"InChI=1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3",INCHI,ALATIS,3.003,5051,bmse000249,1
"InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1",INCHI,na,na,5072,bmse000250,1
"InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1",INCHI,ALATIS,3.003,5072,bmse000250,1
"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",INCHI,na,na,5094,bmse000252,1
"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",INCHI,ALATIS,3.003,5094,bmse000252,1
"InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1",INCHI,na,na,5115,bmse000253,1
"InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1",INCHI,ALATIS,3.003,5115,bmse000253,1
"InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1",INCHI,na,na,5133,bmse000254,1
"InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1",INCHI,ALATIS,3.003,5133,bmse000254,1
"InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",INCHI,na,na,5155,bmse000255,1
"InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",INCHI,ALATIS,3.003,5155,bmse000255,1
InChI=1S/CH2O/c1-2/h1H2,INCHI,na,na,5176,bmse000256,1
InChI=1S/CH2O/c1-2/h1H2,INCHI,ALATIS,3.003,5176,bmse000256,1
"InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)",INCHI,na,na,5199,bmse000257,1
"InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1",INCHI,ALATIS,3.003,5199,bmse000257,1
"InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2",INCHI,na,na,5220,bmse000258,1
"InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2",INCHI,ALATIS,3.003,5220,bmse000258,1
"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",INCHI,na,na,5241,bmse000259,1
"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",INCHI,ALATIS,3.003,5241,bmse000259,1
"InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1",INCHI,na,na,5263,bmse000260,1
"InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1",INCHI,ALATIS,3.003,5263,bmse000260,1
"InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)",INCHI,na,na,5283,bmse000261,1
"InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)",INCHI,ALATIS,3.003,5283,bmse000261,1
"InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)",INCHI,na,na,5304,bmse000262,1
"InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)",INCHI,ALATIS,3.003,5304,bmse000262,1
"InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",INCHI,na,na,5324,bmse000263,1
"InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",INCHI,ALATIS,3.003,5324,bmse000263,1
"InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)",INCHI,na,na,5345,bmse000264,1
"InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)",INCHI,ALATIS,3.003,5345,bmse000264,1
"InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H",INCHI,na,na,5367,bmse000265,1
"InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H",INCHI,ALATIS,3.003,5367,bmse000265,1
"InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",INCHI,na,na,5389,bmse000266,1
"InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",INCHI,ALATIS,3.003,5389,bmse000266,1
"InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)",INCHI,na,na,5410,bmse000267,1
"InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)",INCHI,ALATIS,3.003,5410,bmse000267,1
"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1",INCHI,na,na,5433,bmse000269,1
"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1",INCHI,ALATIS,3.003,5433,bmse000269,1
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",INCHI,na,na,5454,bmse000270,1
"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",INCHI,ALATIS,3.003,5454,bmse000270,1
"InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16?,20-/m1/s1",INCHI,na,na,5475,bmse000271,1
"InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16-,20-/m1/s1",INCHI,ALATIS,3.003,5475,bmse000271,1
"InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",INCHI,na,na,5494,bmse000272,1
"InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",INCHI,ALATIS,3.003,5494,bmse000272,1
"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1",INCHI,na,na,5516,bmse000273,1
"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1",INCHI,ALATIS,3.003,5516,bmse000273,1
"InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1",INCHI,na,na,5538,bmse000274,1
"InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1",INCHI,ALATIS,3.003,5538,bmse000274,1
"InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1",INCHI,na,na,5559,bmse000275,1
"InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1",INCHI,ALATIS,3.003,5559,bmse000275,1
"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",INCHI,na,na,5581,bmse000276,1
"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",INCHI,ALATIS,3.003,5581,bmse000276,1
"InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",INCHI,na,na,5604,bmse000277,1
"InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",INCHI,ALATIS,3.003,5604,bmse000277,1
"InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1",INCHI,na,na,5626,bmse000278,1
"InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1",INCHI,ALATIS,3.003,5626,bmse000278,1
"InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+",INCHI,na,na,5647,bmse000279,1
"InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+",INCHI,ALATIS,3.003,5647,bmse000279,1
"InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",INCHI,na,na,5668,bmse000280,1
"InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",INCHI,ALATIS,3.003,5668,bmse000280,1
"InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)",INCHI,na,na,5689,bmse000281,1
"InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)",INCHI,ALATIS,3.003,5689,bmse000281,1
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",INCHI,na,na,5710,bmse000282,1
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",INCHI,ALATIS,3.003,5710,bmse000282,1
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",INCHI,ALATIS,3.003,5710,bmse000282,1
"InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)",INCHI,na,na,5730,bmse000283,1
"InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)",INCHI,ALATIS,3.003,5730,bmse000283,1
InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,INCHI,na,na,5751,bmse000284,1
InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,INCHI,ALATIS,3.003,5751,bmse000284,1
"InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1",INCHI,na,na,5773,bmse000285,1
"InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1",INCHI,ALATIS,3.003,5773,bmse000285,1
"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",INCHI,na,na,5797,bmse000286,1
"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",INCHI,ALATIS,3.003,5797,bmse000286,1
"InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1",INCHI,na,na,5819,bmse000287,1
"InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1",INCHI,ALATIS,3.003,5819,bmse000287,1
"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",INCHI,na,na,5840,bmse000288,1
"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",INCHI,ALATIS,3.003,5840,bmse000288,1
"InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1",INCHI,na,na,5861,bmse000289,1
"InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1",INCHI,ALATIS,3.003,5861,bmse000289,1
"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",INCHI,na,na,5883,bmse000290,1
"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",INCHI,ALATIS,3.003,5883,bmse000290,1
"InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)",INCHI,na,na,5906,bmse000291,1
"InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1",INCHI,ALATIS,3.003,5906,bmse000291,1
"InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1",INCHI,na,na,5927,bmse000292,1
"InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1",INCHI,ALATIS,3.003,5927,bmse000292,1
"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",INCHI,na,na,5948,bmse000293,1
"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",INCHI,ALATIS,3.003,5948,bmse000293,1
"InChI=1S/CH4O/c1-2/h2H,1H3",INCHI,na,na,5971,bmse000294,1
"InChI=1S/CH4O/c1-2/h2H,1H3",INCHI,ALATIS,3.003,5971,bmse000294,1
"InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",INCHI,na,na,5993,bmse000295,1
"InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",INCHI,ALATIS,3.003,5993,bmse000295,1
"InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",INCHI,na,na,6014,bmse000296,1
"InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",INCHI,ALATIS,3.003,6014,bmse000296,1
"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",INCHI,na,na,6034,bmse000297,1
"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",INCHI,ALATIS,3.003,6034,bmse000297,1
"InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1",INCHI,na,na,6056,bmse000298,1
"InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1",INCHI,ALATIS,3.003,6056,bmse000298,1
"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",INCHI,na,na,6078,bmse000299,1
"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m1/s1",INCHI,ALATIS,3.003,6078,bmse000299,1
"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",INCHI,na,na,6103,bmse000300,1
"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",INCHI,ALATIS,3.003,6103,bmse000300,1
"InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3",INCHI,na,na,6125,bmse000302,1
"InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1",INCHI,ALATIS,3.003,6125,bmse000302,1
"InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2",INCHI,na,na,6147,bmse000303,1
"InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2",INCHI,ALATIS,3.003,6147,bmse000303,1
InChI=1/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H,INCHI,na,na,6166,bmse000304,1
InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H,INCHI,ALATIS,3.003,6166,bmse000304,1
"InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3",INCHI,na,na,6188,bmse000305,1
"InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m0/s1",INCHI,ALATIS,3.003,6188,bmse000305,1
"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1",INCHI,ALATIS,3.003,6210,bmse000306,1
"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1",INCHI,na,na,6210,bmse000306,1
"InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2",INCHI,na,na,6232,bmse000307,1
"InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/t8-/m1/s1",INCHI,ALATIS,3.003,6232,bmse000307,1
"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",INCHI,na,na,6255,bmse000308,1
"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",INCHI,ALATIS,3.003,6255,bmse000308,1
"InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)",INCHI,na,na,6276,bmse000309,1
"InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)",INCHI,ALATIS,3.003,6276,bmse000309,1
"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",INCHI,na,na,6297,bmse000310,1
"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",INCHI,ALATIS,3.003,6297,bmse000310,1
"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",INCHI,na,na,6319,bmse000311,1
"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",INCHI,ALATIS,3.003,6319,bmse000311,1
"InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1",INCHI,na,na,6341,bmse000312,1
"InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1",INCHI,ALATIS,3.003,6341,bmse000312,1
"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12-/m1/s1",INCHI,na,na,6363,bmse000313,1
"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",INCHI,ALATIS,3.003,6363,bmse000313,1
"InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1",INCHI,na,na,6385,bmse000314,1
"InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1",INCHI,ALATIS,3.003,6385,bmse000314,1
"InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1",INCHI,na,na,6407,bmse000315,1
"InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1",INCHI,ALATIS,3.003,6407,bmse000315,1
"InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1",INCHI,na,na,6429,bmse000316,1
"InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1",INCHI,ALATIS,3.003,6429,bmse000316,1
"InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1",INCHI,na,na,6451,bmse000317,1
"InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1",INCHI,ALATIS,3.003,6451,bmse000317,1
"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",INCHI,na,na,6473,bmse000318,1
"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",INCHI,ALATIS,3.003,6473,bmse000318,1
"InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)",INCHI,na,na,6495,bmse000319,1
"InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m1/s1",INCHI,ALATIS,3.003,6495,bmse000319,1
"InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1",INCHI,na,na,6517,bmse000320,1
"InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1",INCHI,ALATIS,3.003,6517,bmse000320,1
"InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",INCHI,na,na,6537,bmse000321,1
"InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",INCHI,ALATIS,3.003,6537,bmse000321,1
"InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1",INCHI,ALATIS,3.003,6559,bmse000322,1
"InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1",INCHI,na,na,6559,bmse000322,1
"InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)",INCHI,na,na,6581,bmse000323,1
"InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m1/s1",INCHI,ALATIS,3.003,6581,bmse000323,1
"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",INCHI,na,na,6604,bmse000324,1
"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",INCHI,ALATIS,3.003,6604,bmse000324,1
"InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)",INCHI,na,na,6626,bmse000325,1
"InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)",INCHI,ALATIS,3.003,6626,bmse000325,1
"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",INCHI,ALATIS,3.003,6647,bmse000326,1
"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",INCHI,na,na,6647,bmse000326,1
"InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",INCHI,ALATIS,3.003,6670,bmse000327,1
"InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",INCHI,na,na,6670,bmse000327,1
"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",INCHI,ALATIS,3.003,6692,bmse000328,1
"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",INCHI,na,na,6692,bmse000328,1
"InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",INCHI,ALATIS,3.003,6714,bmse000329,1
"InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",INCHI,na,na,6714,bmse000329,1
"InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",INCHI,na,na,6736,bmse000330,1
"InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",INCHI,ALATIS,3.003,6736,bmse000330,1
"InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)",INCHI,na,na,6758,bmse000331,1
"InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)",INCHI,ALATIS,3.003,6758,bmse000331,1
"InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",INCHI,na,na,6780,bmse000332,1
"InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",INCHI,ALATIS,3.003,6780,bmse000332,1
"InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)",INCHI,na,na,6802,bmse000333,1
"InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)",INCHI,ALATIS,3.003,6802,bmse000333,1
"InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3",INCHI,na,na,6824,bmse000334,1
"InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3",INCHI,ALATIS,3.003,6824,bmse000334,1
"InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",INCHI,na,na,6847,bmse000335,1
"InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",INCHI,ALATIS,3.003,6847,bmse000335,1
"InChI=1S/C6H4Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H",INCHI,ALATIS,3.003,6868,bmse000336,1
"InChI=1S/C6H4Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H",INCHI,na,na,6868,bmse000336,1
"InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1",INCHI,na,na,6890,bmse000337,1
"InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1",INCHI,ALATIS,3.003,6890,bmse000337,1
"InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)",INCHI,na,na,6913,bmse000338,1
"InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1",INCHI,ALATIS,3.003,6913,bmse000338,1
"InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",INCHI,na,na,6935,bmse000339,1
"InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",INCHI,ALATIS,3.003,6935,bmse000339,1
"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",INCHI,na,na,6957,bmse000340,1
"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",INCHI,ALATIS,3.003,6957,bmse000340,1
"InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)",INCHI,na,na,6978,bmse000341,1
"InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)",INCHI,ALATIS,3.003,6978,bmse000341,1
"InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1",INCHI,na,na,7000,bmse000342,1
"InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1",INCHI,ALATIS,3.003,7000,bmse000342,1
"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",INCHI,na,na,7023,bmse000343,1
"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",INCHI,ALATIS,3.003,7023,bmse000343,1
"InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)",INCHI,na,na,7046,bmse000344,1
"InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)",INCHI,ALATIS,3.003,7046,bmse000344,1
"InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)",INCHI,na,na,7068,bmse000345,1
"InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)",INCHI,ALATIS,3.003,7068,bmse000345,1
"InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)",INCHI,na,na,7089,bmse000346,1
"InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)",INCHI,ALATIS,3.003,7089,bmse000346,1
"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",INCHI,na,na,7110,bmse000347,1
"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",INCHI,ALATIS,3.003,7110,bmse000347,1
"InChI=1/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h6H",INCHI,na,na,7129,bmse000348,1
"InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1",INCHI,ALATIS,3.003,7129,bmse000348,1
"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",INCHI,na,na,7144,bmse000349,1
"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",INCHI,ALATIS,3.003,7144,bmse000349,1
"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",INCHI,na,na,7166,bmse000350,1
"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",INCHI,ALATIS,3.003,7166,bmse000350,1
"InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)",INCHI,na,na,7189,bmse000351,1
"InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)",INCHI,ALATIS,3.003,7189,bmse000351,1
"InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)",INCHI,na,na,7210,bmse000352,1
"InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3+/m0/s1",INCHI,ALATIS,3.003,7210,bmse000352,1
"InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",INCHI,na,na,7232,bmse000353,1
"InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",INCHI,ALATIS,3.003,7232,bmse000353,1
"InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)",INCHI,na,na,7255,bmse000354,1
"InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)",INCHI,ALATIS,3.003,7255,bmse000354,1
"InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3",INCHI,na,na,7276,bmse000355,1
"InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3",INCHI,ALATIS,3.003,7276,bmse000355,1
"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",INCHI,na,na,7298,bmse000356,1
"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",INCHI,ALATIS,3.003,7298,bmse000356,1
"InChI=1/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1/f/h21H",INCHI,na,na,7317,bmse000357,1
"InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1",INCHI,ALATIS,3.003,7317,bmse000357,1
"InChI=1S/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H",INCHI,na,na,7332,bmse000358,1
"InChI=1S/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H",INCHI,ALATIS,3.003,7332,bmse000358,1
"InChI=1/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1/f/h11H",INCHI,na,na,7351,bmse000359,1
"InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1",INCHI,ALATIS,3.003,7351,bmse000359,1
"InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2",INCHI,na,na,7366,bmse000360,1
"InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2",INCHI,ALATIS,3.003,7366,bmse000360,1
"InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1",INCHI,na,na,7387,bmse000361,1
"InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1",INCHI,ALATIS,3.003,7387,bmse000361,1
"InChI=1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2",INCHI,na,na,7409,bmse000362,1
"InChI=1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2",INCHI,ALATIS,3.003,7409,bmse000362,1
"InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2",INCHI,na,na,7430,bmse000363,1
"InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2",INCHI,ALATIS,3.003,7430,bmse000363,1
"InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)",INCHI,na,na,7451,bmse000364,1
"InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)",INCHI,ALATIS,3.003,7451,bmse000364,1
"InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1",INCHI,na,na,7474,bmse000365,1
"InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1",INCHI,ALATIS,3.003,7474,bmse000365,1
"InChI=1/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+",INCHI,na,na,7493,bmse000366,1
"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+",INCHI,ALATIS,3.003,7493,bmse000366,1
"InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)",INCHI,na,na,7508,bmse000367,1
"InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)",INCHI,ALATIS,3.003,7508,bmse000367,1
"InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1-",INCHI,na,na,7529,bmse000368,1
"InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1-",INCHI,ALATIS,3.003,7529,bmse000368,1
"InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-",INCHI,na,na,7551,bmse000369,1
"InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-",INCHI,ALATIS,3.003,7551,bmse000369,1
"InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)",INCHI,na,na,7573,bmse000370,1
"InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)",INCHI,ALATIS,3.003,7573,bmse000370,1
"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",INCHI,na,na,7594,bmse000371,1
"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",INCHI,ALATIS,3.003,7594,bmse000371,1
"InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)",INCHI,na,na,7615,bmse000372,1
"InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)",INCHI,ALATIS,3.003,7615,bmse000372,1
"InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)",INCHI,na,na,7636,bmse000373,1
"InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)",INCHI,ALATIS,3.003,7636,bmse000373,1
"InChI=1/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1",INCHI,na,na,7656,bmse000374,1
"InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1",INCHI,ALATIS,3.003,7656,bmse000374,1
"InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1",INCHI,na,na,7671,bmse000375,1
"InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1",INCHI,ALATIS,3.003,7671,bmse000375,1
"InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)",INCHI,na,na,7693,bmse000376,1
"InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1",INCHI,ALATIS,3.003,7693,bmse000376,1
"InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2",INCHI,na,na,7715,bmse000377,1
"InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2",INCHI,ALATIS,3.003,7715,bmse000377,1
"InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)",INCHI,na,na,7737,bmse000378,1
"InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)",INCHI,ALATIS,3.003,7737,bmse000378,1
"InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2",INCHI,na,na,7758,bmse000379,1
"InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2",INCHI,ALATIS,3.003,7758,bmse000379,1
"InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1",INCHI,na,na,7779,bmse000380,1
"InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1",INCHI,ALATIS,3.003,7779,bmse000380,1
"InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1",INCHI,na,na,7801,bmse000381,1
"InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1",INCHI,ALATIS,3.003,7801,bmse000381,1
"InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1",INCHI,na,na,7823,bmse000382,1
"InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1",INCHI,ALATIS,3.003,7823,bmse000382,1
"InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)",INCHI,na,na,7846,bmse000383,1
"InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)",INCHI,ALATIS,3.003,7846,bmse000383,1
"InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)",INCHI,na,na,7868,bmse000384,1
"InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)",INCHI,ALATIS,3.003,7868,bmse000384,1
"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",INCHI,na,na,7889,bmse000385,1
"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",INCHI,ALATIS,3.003,7889,bmse000385,1
"InChI=1/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/f/h4,6H",INCHI,na,na,7909,bmse000386,1
"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",INCHI,ALATIS,3.003,7909,bmse000386,1
"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",INCHI,na,na,7924,bmse000387,1
"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",INCHI,ALATIS,3.003,7924,bmse000387,1
"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",INCHI,na,na,7947,bmse000388,1
"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",INCHI,ALATIS,3.003,7947,bmse000388,1
"InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",INCHI,na,na,7968,bmse000389,1
"InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",INCHI,ALATIS,3.003,7968,bmse000389,1
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",INCHI,na,na,7990,bmse000390,1
"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1",INCHI,ALATIS,3.003,7990,bmse000390,1
"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",INCHI,na,na,8012,bmse000391,1
"InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)",INCHI,na,na,9362,bmse000454,1
"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",INCHI,ALATIS,3.003,8012,bmse000391,1
"InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)",INCHI,na,na,8035,bmse000392,1
"InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)",INCHI,ALATIS,3.003,8035,bmse000392,1
"InChI=1/C6H6O8.Na/c7-2(5(11)12)1(4(9)10)3(8)6(13)14;/h1-2,7H,(H,9,10)(H,11,12)(H,13,14);/f/h9,11,13H;",INCHI,na,na,8054,bmse000393,1
"InChI=1S/C6H6O8.Na/c7-2(5(11)12)1(4(9)10)3(8)6(13)14;/h1-2,7H,(H,9,10)(H,11,12)(H,13,14);/t1-,2-;/m1./s1",INCHI,ALATIS,3.003,8054,bmse000393,1
"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",INCHI,na,na,8069,bmse000394,1
"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",INCHI,ALATIS,3.003,8069,bmse000394,1
"InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",INCHI,na,na,8091,bmse000395,1
"InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",INCHI,ALATIS,3.003,8091,bmse000395,1
"InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3",INCHI,na,na,8113,bmse000396,1
"InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3/t9-/m0/s1",INCHI,ALATIS,3.003,8113,bmse000396,1
"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)",INCHI,na,na,8136,bmse000397,1
"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1",INCHI,ALATIS,3.003,8136,bmse000397,1
"InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)",INCHI,na,na,8158,bmse000398,1
"InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)",INCHI,ALATIS,3.003,8158,bmse000398,1
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",INCHI,na,na,8180,bmse000399,1
"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",INCHI,ALATIS,3.003,8180,bmse000399,1
"InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)",INCHI,na,na,8223,bmse000401,1
"InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+",INCHI,ALATIS,3.003,8223,bmse000401,1
"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)",INCHI,na,na,8245,bmse000402,1
"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)",INCHI,ALATIS,3.003,8245,bmse000402,1
"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",INCHI,na,na,8266,bmse000403,1
"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",INCHI,ALATIS,3.003,8266,bmse000403,1
"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1",INCHI,na,na,8289,bmse000404,1
"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1",INCHI,ALATIS,3.003,8289,bmse000404,1
InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,INCHI,na,na,8311,bmse000405,1
InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,INCHI,ALATIS,3.003,8311,bmse000405,1
"InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",INCHI,na,na,8332,bmse000406,1
"InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",INCHI,ALATIS,3.003,8332,bmse000406,1
"InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",INCHI,na,na,8353,bmse000407,1
"InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",INCHI,ALATIS,3.003,8353,bmse000407,1
"InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)",INCHI,na,na,8375,bmse000408,1
"InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)",INCHI,ALATIS,3.003,8375,bmse000408,1
"InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)",INCHI,na,na,8398,bmse000409,1
"InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m0/s1",INCHI,ALATIS,3.003,8398,bmse000409,1
"InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)",INCHI,na,na,8420,bmse000410,1
"InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)",INCHI,ALATIS,3.003,8420,bmse000410,1
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",INCHI,na,na,8443,bmse000411,1
"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",INCHI,ALATIS,3.003,8443,bmse000411,1
"InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2",INCHI,na,na,8465,bmse000412,1
"InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2",INCHI,ALATIS,3.003,8465,bmse000412,1
"InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)",INCHI,na,na,8488,bmse000413,1
"InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1",INCHI,ALATIS,3.003,8488,bmse000413,1
"InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)",INCHI,na,na,8510,bmse000414,1
"InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)",INCHI,ALATIS,3.003,8510,bmse000414,1
"InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H",INCHI,na,na,8532,bmse000415,1
"InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H",INCHI,ALATIS,3.003,8532,bmse000415,1
"InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)",INCHI,na,na,8554,bmse000416,1
"InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)",INCHI,ALATIS,3.003,8554,bmse000416,1
"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",INCHI,na,na,8572,bmse000417,1
"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",INCHI,ALATIS,3.003,8572,bmse000417,1
"InChI=1/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/f/h3,5-6H",INCHI,na,na,8591,bmse000418,1
"InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)",INCHI,ALATIS,3.003,8591,bmse000418,1
"InChI=1/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)/f/h7H",INCHI,na,na,8606,bmse000419,1
"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",INCHI,ALATIS,3.003,8606,bmse000419,1
"InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H",INCHI,na,na,8622,bmse000420,1
"InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H",INCHI,ALATIS,3.003,8622,bmse000420,1
"InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)",INCHI,na,na,8645,bmse000421,1
"InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)",INCHI,ALATIS,3.003,8645,bmse000421,1
"InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+",INCHI,na,na,8668,bmse000422,1
"InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+",INCHI,ALATIS,3.003,8668,bmse000422,1
"InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1",INCHI,na,na,8691,bmse000423,1
"InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1",INCHI,ALATIS,3.003,8691,bmse000423,1
"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",INCHI,na,na,8714,bmse000424,1
"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",INCHI,ALATIS,3.003,8714,bmse000424,1
"InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)",INCHI,na,na,8735,bmse000425,1
"InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)",INCHI,ALATIS,3.003,8735,bmse000425,1
"InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3",INCHI,na,na,8756,bmse000426,1
"InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3",INCHI,ALATIS,3.003,8756,bmse000426,1
"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",INCHI,na,na,8777,bmse000427,1
"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",INCHI,ALATIS,3.003,8777,bmse000427,1
"InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1",INCHI,na,na,8792,bmse000428,1
"InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1",INCHI,ALATIS,3.003,8792,bmse000428,1
"InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)",INCHI,na,na,8813,bmse000429,1
"InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1",INCHI,ALATIS,3.003,8813,bmse000429,1
"InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)",INCHI,na,na,8836,bmse000430,1
"InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/s1",INCHI,ALATIS,3.003,8836,bmse000430,1
"InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2",INCHI,na,na,8858,bmse000431,1
"InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2",INCHI,ALATIS,3.003,8858,bmse000431,1
InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,INCHI,na,na,8880,bmse000432,1
InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,INCHI,ALATIS,3.003,8880,bmse000432,1
"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",INCHI,na,na,8902,bmse000433,1
"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",INCHI,ALATIS,3.003,8902,bmse000433,1
"InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1",INCHI,na,na,8924,bmse000434,1
"InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1",INCHI,ALATIS,3.003,8924,bmse000434,1
"InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+",INCHI,na,na,8945,bmse000435,1
"InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+",INCHI,ALATIS,3.003,8945,bmse000435,1
"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3",INCHI,na,na,8967,bmse000436,1
"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3",INCHI,ALATIS,3.003,8967,bmse000436,1
"InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)",INCHI,na,na,8989,bmse000437,1
"InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m1/s1",INCHI,ALATIS,3.003,8989,bmse000437,1
"InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",INCHI,na,na,9011,bmse000438,1
"InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",INCHI,ALATIS,3.003,9011,bmse000438,1
"InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)",INCHI,na,na,9034,bmse000439,1
"InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)",INCHI,ALATIS,3.003,9034,bmse000439,1
"InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1",INCHI,na,na,9056,bmse000440,1
"InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1",INCHI,ALATIS,3.003,9056,bmse000440,1
"InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2",INCHI,na,na,9078,bmse000441,1
"InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2",INCHI,ALATIS,3.003,9078,bmse000441,1
"InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1",INCHI,na,na,9100,bmse000442,1
"InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1",INCHI,ALATIS,3.003,9100,bmse000442,1
"InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)",INCHI,na,na,9122,bmse000443,1
"InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)",INCHI,ALATIS,3.003,9122,bmse000443,1
"InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3",INCHI,na,na,9145,bmse000444,1
"InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3",INCHI,ALATIS,3.003,9145,bmse000444,1
"InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1",INCHI,na,na,9164,bmse000445,1
"InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1",INCHI,ALATIS,3.003,9164,bmse000445,1
"InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",INCHI,na,na,9186,bmse000446,1
"InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",INCHI,ALATIS,3.003,9186,bmse000446,1
"InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",INCHI,na,na,9207,bmse000447,1
"InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",INCHI,ALATIS,3.003,9207,bmse000447,1
"InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1",INCHI,na,na,9228,bmse000448,1
"InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1",INCHI,ALATIS,3.003,9228,bmse000448,1
"InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1",INCHI,na,na,9251,bmse000449,1
"InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1",INCHI,ALATIS,3.003,9251,bmse000449,1
"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1",INCHI,na,na,9274,bmse000450,1
"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1",INCHI,ALATIS,3.003,9274,bmse000450,1
"InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2",INCHI,na,na,9297,bmse000451,1
"InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2",INCHI,ALATIS,3.003,9297,bmse000451,1
"InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)",INCHI,na,na,9319,bmse000452,1
"InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)",INCHI,ALATIS,3.003,9319,bmse000452,1
"InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)",INCHI,na,na,9340,bmse000453,1
"InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m1/s1",INCHI,ALATIS,3.003,9340,bmse000453,1
"InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)",INCHI,ALATIS,3.003,9362,bmse000454,1
"InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",INCHI,na,na,9384,bmse000455,1
"InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",INCHI,ALATIS,3.003,9384,bmse000455,1
"InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1",INCHI,na,na,9407,bmse000457,1
"InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1",INCHI,ALATIS,3.003,9407,bmse000457,1
"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",INCHI,na,na,9430,bmse000458,1
"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",INCHI,ALATIS,3.003,9430,bmse000458,1
"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",INCHI,na,na,9453,bmse000459,1
"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",INCHI,ALATIS,3.003,9453,bmse000459,1
"InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1-",INCHI,na,na,9476,bmse000460,1
"InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1-",INCHI,ALATIS,3.003,9476,bmse000460,1
"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",INCHI,na,na,9498,bmse000461,1
"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",INCHI,ALATIS,3.003,9498,bmse000461,1
"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",INCHI,na,na,9520,bmse000462,1
"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",INCHI,ALATIS,3.003,9520,bmse000462,1
"InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+",INCHI,na,na,9542,bmse000463,1
"InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+",INCHI,ALATIS,3.003,9542,bmse000463,1
"InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1",INCHI,na,na,9564,bmse000464,1
"InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1",INCHI,ALATIS,3.003,9564,bmse000464,1
"InChI=1S/2C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7;9-5-6-3-1-2-4-7(6)8(10)11/h1-4,7,9H;1-5H,(H,10,11)",INCHI,na,na,9586,bmse000465,1
"InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)",INCHI,ALATIS,3.003,9586,bmse000465,1
"InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)",INCHI,na,na,9608,bmse000466,1
"InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1",INCHI,ALATIS,3.003,9608,bmse000466,1
"InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+",INCHI,na,na,9630,bmse000467,1
"InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+",INCHI,ALATIS,3.003,9630,bmse000467,1
"InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)",INCHI,na,na,9652,bmse000468,1
"InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)",INCHI,ALATIS,3.003,9652,bmse000468,1
"InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+",INCHI,ALATIS,3.003,9673,bmse000469,1
"InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+",INCHI,na,na,9673,bmse000469,1
"InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)",INCHI,na,na,9695,bmse000470,1
"InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)",INCHI,ALATIS,3.003,9695,bmse000470,1
"InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1",INCHI,na,na,9735,bmse000472,1
"InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1",INCHI,ALATIS,3.003,9735,bmse000472,1
"InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2",INCHI,na,na,9758,bmse000473,1
"InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2",INCHI,ALATIS,3.003,9758,bmse000473,1
"InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3",INCHI,na,na,9781,bmse000474,1
"InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3",INCHI,ALATIS,3.003,9781,bmse000474,1
"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3",INCHI,na,na,9802,bmse000475,1
"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3",INCHI,ALATIS,3.003,9802,bmse000475,1
"InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1",INCHI,na,na,9825,bmse000476,1
"InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1",INCHI,ALATIS,3.003,9825,bmse000476,1
"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",INCHI,na,na,9848,bmse000477,1
"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",INCHI,ALATIS,3.003,9848,bmse000477,1
"InChI=1/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1",INCHI,na,na,9867,bmse000478,1
"InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1",INCHI,ALATIS,3.003,9867,bmse000478,1
"InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m1/s1",INCHI,na,na,9882,bmse000479,1
"InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m1/s1",INCHI,ALATIS,3.003,9882,bmse000479,1
"InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",INCHI,na,na,9905,bmse000480,1
"InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",INCHI,ALATIS,3.003,9905,bmse000480,1
"InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3",INCHI,na,na,9927,bmse000481,1
"InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3",INCHI,ALATIS,3.003,9927,bmse000481,1
"InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1",INCHI,na,na,9949,bmse000482,1
"InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1",INCHI,ALATIS,3.003,9949,bmse000482,1
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1",INCHI,na,na,9972,bmse000483,1
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1",INCHI,ALATIS,3.003,9972,bmse000483,1
"InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18?,29-23?,30-24?",INCHI,na,na,9994,bmse000484,1
"InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+",INCHI,ALATIS,3.003,9994,bmse000484,1
"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)",INCHI,na,na,10016,bmse000485,1
"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)",INCHI,ALATIS,3.003,10016,bmse000485,1
"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",INCHI,na,na,10037,bmse000486,1
"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",INCHI,ALATIS,3.003,10037,bmse000486,1
"InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3",INCHI,na,na,10060,bmse000487,1
"InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3",INCHI,ALATIS,3.003,10060,bmse000487,1
"InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2",INCHI,na,na,10081,bmse000488,1
"InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2",INCHI,ALATIS,3.003,10081,bmse000488,1
"InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1",INCHI,na,na,10104,bmse000489,1
"InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1",INCHI,ALATIS,3.003,10104,bmse000489,1
"InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1",INCHI,ALATIS,3.003,10126,bmse000490,1
"InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1",INCHI,na,na,10126,bmse000490,1
"InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3",INCHI,na,na,10148,bmse000491,1
"InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3/t6-,7-,8+,10-/m0/s1",INCHI,ALATIS,3.003,10148,bmse000491,1
"InChI=1/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",INCHI,na,na,10168,bmse000492,1
"InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",INCHI,ALATIS,3.003,10168,bmse000492,1
InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2,INCHI,na,na,10185,bmse000493,1
InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2,INCHI,ALATIS,3.003,10185,bmse000493,1
"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1",INCHI,na,na,10206,bmse000494,1
"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1",INCHI,ALATIS,3.003,10206,bmse000494,1
"InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1",INCHI,na,na,10229,bmse000495,1
"InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1",INCHI,ALATIS,3.003,10229,bmse000495,1
"InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2",INCHI,na,na,10251,bmse000496,1
"InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2",INCHI,ALATIS,3.003,10251,bmse000496,1
"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",INCHI,na,na,10275,bmse000497,1
"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",INCHI,ALATIS,3.003,10275,bmse000497,1
"InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1",INCHI,ALATIS,3.003,10298,bmse000498,1
"InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1",INCHI,na,na,10298,bmse000498,1
"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",INCHI,na,na,10320,bmse000499,1
"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",INCHI,ALATIS,3.003,10320,bmse000499,1
"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1",INCHI,na,na,10342,bmse000500,1
"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1",INCHI,ALATIS,3.003,10342,bmse000500,1
"InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+",INCHI,na,na,10365,bmse000501,1
"InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+",INCHI,ALATIS,3.003,10365,bmse000501,1
"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",INCHI,na,na,10388,bmse000502,1
"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",INCHI,ALATIS,3.003,10388,bmse000502,1
"InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3",INCHI,na,na,10409,bmse000503,1
"InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3",INCHI,ALATIS,3.003,10409,bmse000503,1
"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3",INCHI,na,na,10431,bmse000504,1
"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3",INCHI,ALATIS,3.003,10431,bmse000504,1
"InChI=1/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3",INCHI,na,na,10451,bmse000505,1
"InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3",INCHI,ALATIS,3.003,10451,bmse000505,1
InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H,INCHI,na,na,10466,bmse000506,1
InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H,INCHI,ALATIS,3.003,10466,bmse000506,1
"InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1",INCHI,na,na,10488,bmse000507,1
InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,INCHI,ALATIS,3.003,11047,bmse000532,1
"InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1",INCHI,ALATIS,3.003,10488,bmse000507,1
"InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3",INCHI,na,na,10511,bmse000508,1
"InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3",INCHI,ALATIS,3.003,10511,bmse000508,1
"InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)",INCHI,na,na,10533,bmse000509,1
"InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)",INCHI,ALATIS,3.003,10533,bmse000509,1
"InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1",INCHI,na,na,10554,bmse000510,1
"InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1",INCHI,ALATIS,3.003,10554,bmse000510,1
"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1",INCHI,na,na,10577,bmse000511,1
"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1",INCHI,ALATIS,3.003,10577,bmse000511,1
"InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15?,16?,17?,19?,20-,21?/m0/s1",INCHI,na,na,10600,bmse000512,1
"InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17-,19+,20+,21+/m1/s1",INCHI,ALATIS,3.003,10600,bmse000512,1
InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2,INCHI,ALATIS,3.003,10623,bmse000513,1
InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2,INCHI,na,na,10623,bmse000513,1
"InChI=1S/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2",INCHI,na,na,10644,bmse000514,1
"InChI=1S/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2",INCHI,ALATIS,3.003,10644,bmse000514,1
"InChI=1S/C8H10O/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3",INCHI,na,na,10666,bmse000515,1
"InChI=1S/C8H10O/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3",INCHI,ALATIS,3.003,10666,bmse000515,1
"InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3",INCHI,na,na,10688,bmse000516,1
"InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3",INCHI,ALATIS,3.003,10688,bmse000516,1
InChI=1S/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H,INCHI,ALATIS,3.003,10710,bmse000517,1
InChI=1S/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H,INCHI,na,na,10710,bmse000517,1
"InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3",INCHI,na,na,10733,bmse000518,1
"InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3",INCHI,ALATIS,3.003,10733,bmse000518,1
"InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1",INCHI,na,na,10756,bmse000519,1
"InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1",INCHI,ALATIS,3.003,10756,bmse000519,1
"InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3",INCHI,na,na,10778,bmse000520,1
"InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3",INCHI,ALATIS,3.003,10778,bmse000520,1
InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H,INCHI,na,na,10800,bmse000521,1
InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H,INCHI,ALATIS,3.003,10800,bmse000521,1
"InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1",INCHI,na,na,10823,bmse000522,1
"InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1",INCHI,ALATIS,3.003,10823,bmse000522,1
"InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3",INCHI,na,na,10845,bmse000523,1
"InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+",INCHI,ALATIS,3.003,10845,bmse000523,1
"InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2",INCHI,na,na,10868,bmse000524,1
"InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2",INCHI,ALATIS,3.003,10868,bmse000524,1
"InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1",INCHI,na,na,10891,bmse000525,1
"InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1",INCHI,ALATIS,3.003,10891,bmse000525,1
"InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3",INCHI,na,na,10913,bmse000526,1
"InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3",INCHI,ALATIS,3.003,10913,bmse000526,1
"InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3",INCHI,na,na,10936,bmse000527,1
"InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3",INCHI,ALATIS,3.003,10936,bmse000527,1
"InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1",INCHI,na,na,10959,bmse000528,1
"InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1",INCHI,ALATIS,3.003,10959,bmse000528,1
"InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1",INCHI,na,na,10981,bmse000529,1
"InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1",INCHI,ALATIS,3.003,10981,bmse000529,1
"InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2",INCHI,ALATIS,3.003,11003,bmse000530,1
"InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2",INCHI,na,na,11003,bmse000530,1
"InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3",INCHI,na,na,11025,bmse000531,1
"InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3",INCHI,ALATIS,3.003,11025,bmse000531,1
InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,INCHI,na,na,11047,bmse000532,1
"InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1",INCHI,ALATIS,3.003,11069,bmse000533,1
"InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1",INCHI,na,na,11069,bmse000533,1
"InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3",INCHI,na,na,11091,bmse000534,1
"InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3/t8-,9-/m1/s1",INCHI,ALATIS,3.003,11091,bmse000534,1
"InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1",INCHI,na,na,11112,bmse000535,1
"InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1",INCHI,ALATIS,3.003,11112,bmse000535,1
"InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+",INCHI,na,na,11134,bmse000536,1
"InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+",INCHI,ALATIS,3.003,11134,bmse000536,1
"InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3",INCHI,na,na,11156,bmse000537,1
"InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3",INCHI,ALATIS,3.003,11156,bmse000537,1
"InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3",INCHI,na,na,11176,bmse000538,1
"InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3",INCHI,ALATIS,3.003,11176,bmse000538,1
"InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2",INCHI,na,na,11196,bmse000539,1
"InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2",INCHI,ALATIS,3.003,11196,bmse000539,1
"InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3",INCHI,na,na,11216,bmse000540,1
"InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3",INCHI,ALATIS,3.003,11216,bmse000540,1
"InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1",INCHI,na,na,11239,bmse000541,1
"InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1",INCHI,ALATIS,3.003,11239,bmse000541,1
"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)",INCHI,na,na,11261,bmse000542,1
"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1",INCHI,ALATIS,3.003,11261,bmse000542,1
"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1",INCHI,na,na,11283,bmse000543,1
"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1",INCHI,ALATIS,3.003,11283,bmse000543,1
"InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1",INCHI,na,na,11306,bmse000544,1
"InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1",INCHI,ALATIS,3.003,11306,bmse000544,1
InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2,INCHI,na,na,11329,bmse000545,1
InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2,INCHI,ALATIS,3.003,11329,bmse000545,1
"InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)",InChI,ALATIS,na,11353,bmse000546,BMET000546
NZNMSOFKMUBTKW-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,11353,bmse000546,BMET000546
O=C(O)C1CCCCC1,SMILES,RDKit,2017.09.3,11353,bmse000546,BMET000546
O=C(O)C1CCCCC1,SMILES_CANONICAL,RDKit,2017.09.3,11353,bmse000546,BMET000546
O=C(O)C1CCCCC1,SMILES_ISOMERIC,RDKit,2017.09.3,11353,bmse000546,BMET000546
OC(=O)C1CCCCC1,SMILES,OpenBabel,2.3.2,11353,bmse000546,BMET000546
OC(=O)C1CCCCC1,SMILES_CANONICAL,OpenBabel,2.3.2,11353,bmse000546,BMET000546
"InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1",INCHI,na,na,11374,bmse000547,1
"InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1",INCHI,ALATIS,3.003,11374,bmse000547,1
InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H,INCHI,na,na,11396,bmse000548,1
InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H,INCHI,ALATIS,3.003,11396,bmse000548,1
"InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1",INCHI,na,na,11418,bmse000549,1
"InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1",INCHI,ALATIS,3.003,11418,bmse000549,1
"InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3",INCHI,na,na,11440,bmse000550,1
"InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3",INCHI,ALATIS,3.003,11440,bmse000550,1
"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3",INCHI,na,na,11461,bmse000551,1
"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+/t10-,11-/m1/s1",INCHI,ALATIS,3.003,11461,bmse000551,1
"InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3",INCHI,na,na,11483,bmse000552,1
"InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3",INCHI,ALATIS,3.003,11483,bmse000552,1
"InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)",INCHI,na,na,11506,bmse000553,1
"InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)",INCHI,ALATIS,3.003,11506,bmse000553,1
"InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3",INCHI,na,na,11529,bmse000554,1
"InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3",INCHI,ALATIS,3.003,11529,bmse000554,1
"InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3",INCHI,na,na,11551,bmse000555,1
"InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3/t8-,9-/m1/s1",INCHI,ALATIS,3.003,11551,bmse000555,1
"InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3",INCHI,na,na,11573,bmse000556,1
"InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3",INCHI,ALATIS,3.003,11573,bmse000556,1
"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",INCHI,na,na,11596,bmse000557,1
"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",INCHI,ALATIS,3.003,11596,bmse000557,1
"InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)",INCHI,na,na,11619,bmse000558,1
"InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)",INCHI,ALATIS,3.003,11619,bmse000558,1
"InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1",INCHI,na,na,11640,bmse000559,1
"InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1",INCHI,ALATIS,3.003,11640,bmse000559,1
InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H,INCHI,na,na,11662,bmse000560,1
InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H,INCHI,ALATIS,3.003,11662,bmse000560,1
"InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3/t7?,8?,9-/m1/s1",INCHI,na,na,11684,bmse000561,1
"InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3/t7-,8+,9+/m0/s1",INCHI,ALATIS,3.003,11684,bmse000561,1
"InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+",INCHI,na,na,11706,bmse000562,1
"InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+",INCHI,ALATIS,3.003,11706,bmse000562,1
"InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)",INCHI,na,na,11728,bmse000563,1
"InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)",INCHI,ALATIS,3.003,11728,bmse000563,1
"InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H",INCHI,na,na,11749,bmse000564,1
"InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H",INCHI,ALATIS,3.003,11749,bmse000564,1
"InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)/b8-7-",INCHI,na,na,11771,bmse000565,1
"InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)/b8-7-",INCHI,ALATIS,3.003,11771,bmse000565,1
"InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3",INCHI,na,na,11793,bmse000566,1
"InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3",INCHI,ALATIS,3.003,11793,bmse000566,1
"InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3",INCHI,na,na,11815,bmse000567,1
"InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3",INCHI,ALATIS,3.003,11815,bmse000567,1
InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2,INCHI,ALATIS,3.003,11838,bmse000568,1
InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2,INCHI,na,na,11838,bmse000568,1
"InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1",INCHI,ALATIS,3.003,11859,bmse000569,1
"InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1",INCHI,na,na,11859,bmse000569,1
"InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m0/s1",INCHI,na,na,11880,bmse000570,1
"InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m0/s1",INCHI,ALATIS,3.003,11880,bmse000570,1
"InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)",INCHI,na,na,11901,bmse000571,1
"InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m0/s1",INCHI,ALATIS,3.003,11901,bmse000571,1
"InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)",INCHI,na,na,11922,bmse000572,1
"InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/s1",INCHI,ALATIS,3.003,11922,bmse000572,1
"InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)",INCHI,na,na,11944,bmse000573,1
"InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m1/s1",INCHI,ALATIS,3.003,11944,bmse000573,1
"InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)",INCHI,na,na,11966,bmse000574,1
"InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m1/s1",INCHI,ALATIS,3.003,11966,bmse000574,1
"InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)",INCHI,na,na,11987,bmse000575,1
"InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)",INCHI,ALATIS,3.003,11987,bmse000575,1
"InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3",INCHI,na,na,12009,bmse000576,1
"InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3",INCHI,ALATIS,3.003,12009,bmse000576,1
"InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1",INCHI,na,na,12032,bmse000577,1
"InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1",INCHI,ALATIS,3.003,12032,bmse000577,1
"InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)",INCHI,na,na,12054,bmse000578,1
"InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)",INCHI,ALATIS,3.003,12054,bmse000578,1
"InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)",INCHI,na,na,12076,bmse000579,1
"InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)",INCHI,ALATIS,3.003,12076,bmse000579,1
"InChI=1/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8)/f/h7H",INCHI,na,na,12096,bmse000580,1
"InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8)",INCHI,ALATIS,3.003,12096,bmse000580,1
"InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)",INCHI,na,na,12111,bmse000581,1
"InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)",INCHI,ALATIS,3.003,12111,bmse000581,1
"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",INCHI,na,na,12133,bmse000582,1
"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",INCHI,ALATIS,3.003,12133,bmse000582,1
"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",INCHI,na,na,12156,bmse000583,1
"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",INCHI,ALATIS,3.003,12156,bmse000583,1
"InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3",INCHI,na,na,12179,bmse000584,1
"InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3",INCHI,ALATIS,3.003,12179,bmse000584,1
"InChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3",INCHI,na,na,12202,bmse000585,1
"InChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3",INCHI,ALATIS,3.003,12202,bmse000585,1
"InChI=1S/C11H16O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h6-7,12-13H,3-5H2,1-2H3",INCHI,na,na,12225,bmse000586,1
"InChI=1S/C11H16O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h6-7,12-13H,3-5H2,1-2H3",INCHI,ALATIS,3.003,12225,bmse000586,1
"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",INCHI,na,na,12248,bmse000587,1
"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",INCHI,ALATIS,3.003,12248,bmse000587,1
"InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)",INCHI,na,na,12271,bmse000588,1
"InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1",INCHI,ALATIS,3.003,12271,bmse000588,1
"InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3/b5-4+",INCHI,na,na,12293,bmse000589,1
"InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3/b5-4+",INCHI,ALATIS,3.003,12293,bmse000589,1
"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",INCHI,na,na,12315,bmse000590,1
"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",INCHI,ALATIS,3.003,12315,bmse000590,1
"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",INCHI,na,na,12336,bmse000591,1
"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",INCHI,ALATIS,3.003,12336,bmse000591,1
"InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+",INCHI,na,na,12359,bmse000592,1
"InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+",INCHI,ALATIS,3.003,12359,bmse000592,1
"InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3",INCHI,na,na,12381,bmse000593,1
"InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3",INCHI,ALATIS,3.003,12381,bmse000593,1
"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",INCHI,na,na,12404,bmse000594,1
"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",INCHI,ALATIS,3.003,12404,bmse000594,1
"InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3",INCHI,na,na,12427,bmse000595,1
"InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3",INCHI,ALATIS,3.003,12427,bmse000595,1
"InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+",INCHI,na,na,12450,bmse000596,1
"InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+",INCHI,ALATIS,3.003,12450,bmse000596,1
"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",INCHI,na,na,12472,bmse000597,1
"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",INCHI,ALATIS,3.003,12472,bmse000597,1
"InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1",INCHI,na,na,12495,bmse000598,1
"InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1",INCHI,ALATIS,3.003,12495,bmse000598,1
"InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3",INCHI,na,na,12518,bmse000599,1
"InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3",INCHI,ALATIS,3.003,12518,bmse000599,1
"InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",INCHI,na,na,12539,bmse000600,1
"InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",INCHI,ALATIS,3.003,12539,bmse000600,1
"InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+",INCHI,na,na,12560,bmse000601,1
"InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+",INCHI,ALATIS,3.003,12560,bmse000601,1
"InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+",INCHI,na,na,12583,bmse000602,1
"InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+",INCHI,ALATIS,3.003,12583,bmse000602,1
"InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)",INCHI,na,na,12606,bmse000603,1
"InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)",INCHI,ALATIS,3.003,12606,bmse000603,1
"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",INCHI,na,na,12627,bmse000604,1
"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",INCHI,ALATIS,3.003,12627,bmse000604,1
"InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+",INCHI,na,na,12649,bmse000605,1
"InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+",INCHI,ALATIS,3.003,12649,bmse000605,1
"InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+",INCHI,na,na,12672,bmse000606,1
"InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+",INCHI,ALATIS,3.003,12672,bmse000606,1
"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",INCHI,na,na,12695,bmse000607,1
"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",INCHI,ALATIS,3.003,12695,bmse000607,1
"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",INCHI,na,na,12718,bmse000608,1
"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",INCHI,ALATIS,3.003,12718,bmse000608,1
"InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+",INCHI,na,na,12739,bmse000609,1
"InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+",INCHI,ALATIS,3.003,12739,bmse000609,1
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",INCHI,na,na,12761,bmse000610,1
"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",INCHI,ALATIS,3.003,12761,bmse000610,1
"InChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1+",INCHI,na,na,12781,bmse000611,1
"InChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1+",INCHI,ALATIS,3.003,12781,bmse000611,1
"InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+",INCHI,na,na,12803,bmse000612,1
"InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+",INCHI,ALATIS,3.003,12803,bmse000612,1
"InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)",INCHI,na,na,13394,bmse000640,1
"InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1",INCHI,na,na,12824,bmse000613,1
"InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1",INCHI,ALATIS,3.003,12824,bmse000613,1
"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",INCHI,na,na,12845,bmse000614,1
"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",INCHI,ALATIS,3.003,12845,bmse000614,1
"InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10)",INCHI,na,na,12867,bmse000615,1
"InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10)",INCHI,ALATIS,3.003,12867,bmse000615,1
"InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+",INCHI,na,na,12889,bmse000616,1
"InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+",INCHI,ALATIS,3.003,12889,bmse000616,1
"InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)",INCHI,na,na,12912,bmse000617,1
"InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)/t9-/m0/s1",INCHI,ALATIS,3.003,12912,bmse000617,1
"InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",INCHI,na,na,12934,bmse000618,1
"InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",INCHI,ALATIS,3.003,12934,bmse000618,1
"InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m1/s1",INCHI,na,na,12957,bmse000619,1
"InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m1/s1",INCHI,ALATIS,3.003,12957,bmse000619,1
"InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)",INCHI,na,na,12980,bmse000620,1
"InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)",INCHI,ALATIS,3.003,12980,bmse000620,1
"InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+",INCHI,na,na,13003,bmse000621,1
"InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+",INCHI,ALATIS,3.003,13003,bmse000621,1
"InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H",INCHI,na,na,13025,bmse000622,1
"InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H",INCHI,ALATIS,3.003,13025,bmse000622,1
"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",INCHI,na,na,13047,bmse000623,1
"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",INCHI,ALATIS,3.003,13047,bmse000623,1
"InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)",INCHI,na,na,13069,bmse000624,1
"InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)",INCHI,ALATIS,3.003,13069,bmse000624,1
"InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)",INCHI,na,na,13092,bmse000625,1
"InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)",INCHI,ALATIS,3.003,13092,bmse000625,1
"InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3",INCHI,na,na,13115,bmse000626,1
"InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3",INCHI,ALATIS,3.003,13115,bmse000626,1
"InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-",INCHI,na,na,13138,bmse000627,1
"InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-",INCHI,ALATIS,3.003,13138,bmse000627,1
"InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3",INCHI,na,na,13161,bmse000628,1
"InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15-,16-,17+/m0/s1",INCHI,ALATIS,3.003,13161,bmse000628,1
"InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1",INCHI,na,na,13184,bmse000629,1
"InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1",INCHI,ALATIS,3.003,13184,bmse000629,1
"InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)",INCHI,na,na,13207,bmse000630,1
"InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)",INCHI,ALATIS,3.003,13207,bmse000630,1
"InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)",INCHI,na,na,13230,bmse000631,1
"InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",INCHI,ALATIS,3.003,13230,bmse000631,1
"InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)",INCHI,na,na,13252,bmse000632,1
"InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)",INCHI,ALATIS,3.003,13252,bmse000632,1
InChI=1S/C2Cl4/c3-1(4)2(5)6,INCHI,na,na,13273,bmse000633,1
InChI=1S/C2Cl4/c3-1(4)2(5)6,INCHI,ALATIS,3.003,13273,bmse000633,1
"InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H",INCHI,ALATIS,3.003,13290,bmse000634,1
"InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H",INCHI,na,na,13290,bmse000634,1
"InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",INCHI,na,na,13309,bmse000635,1
"InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",INCHI,ALATIS,3.003,13309,bmse000635,1
"InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)",INCHI,na,na,13322,bmse000636,1
"InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)",INCHI,ALATIS,3.003,13322,bmse000636,1
"InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)",INCHI,na,na,13335,bmse000637,1
"InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)",INCHI,ALATIS,3.003,13335,bmse000637,1
"InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3/t10-/m1/s1",INCHI,na,na,13350,bmse000638,1
"InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3/t10-/m1/s1",INCHI,ALATIS,3.003,13350,bmse000638,1
"InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1",INCHI,na,na,13372,bmse000639,1
"InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1",INCHI,ALATIS,3.003,13372,bmse000639,1
"InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)",INCHI,ALATIS,3.003,13394,bmse000640,1
"InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)",INCHI,na,na,13416,bmse000641,1
"InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)",INCHI,ALATIS,3.003,13416,bmse000641,1
"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1",INCHI,na,na,13438,bmse000642,1
"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1",INCHI,ALATIS,3.003,13438,bmse000642,1
"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+",INCHI,na,na,13460,bmse000643,1
"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+",INCHI,ALATIS,3.003,13460,bmse000643,1
"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",INCHI,na,na,13504,bmse000645,1
"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",INCHI,ALATIS,3.003,13504,bmse000645,1
"InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)",INCHI,na,na,13527,bmse000646,1
"InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)",INCHI,ALATIS,3.003,13527,bmse000646,1
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",INCHI,na,na,13549,bmse000647,1
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",INCHI,ALATIS,3.003,13549,bmse000647,1
"InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1",INCHI,na,na,13570,bmse000648,1
"InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1",INCHI,ALATIS,3.003,13570,bmse000648,1
"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16?",INCHI,na,na,13592,bmse000649,1
"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16-/m0/s1",INCHI,ALATIS,3.003,13592,bmse000649,1
"InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1",INCHI,na,na,13614,bmse000650,1
"InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1",INCHI,ALATIS,3.003,13614,bmse000650,1
"InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1",INCHI,na,na,13636,bmse000651,1
"InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1",INCHI,ALATIS,3.003,13636,bmse000651,1
"InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12+/m1/s1",INCHI,na,na,13659,bmse000652,1
"InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12+/m1/s1",INCHI,ALATIS,3.003,13659,bmse000652,1
"InChI=1S/C4H11O3PS.K/c1-3-6-8(5,9)7-4-2;/h3-4H2,1-2H3,(H,5,9);/q;+1/p-1",INCHI,ALATIS,3.003,13681,bmse000653,1
"InChI=1S/C4H11O3PS.K/c1-3-6-8(5,9)7-4-2;/h3-4H2,1-2H3,(H,5,9);/q;+1/p-1",INCHI,na,na,13681,bmse000653,1
"InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)",INCHI,na,na,13702,bmse000654,1
"InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1",INCHI,ALATIS,3.003,13702,bmse000654,1
"InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1",INCHI,na,na,13725,bmse000655,1
"InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1",INCHI,ALATIS,3.003,13725,bmse000655,1
InChI=1S/CH2N2/c2-1-3/h2H2,INCHI,na,na,13748,bmse000656,1
InChI=1S/CH2N2/c2-1-3/h2H2,INCHI,ALATIS,3.003,13748,bmse000656,1
"InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)",INCHI,na,na,13766,bmse000657,1
"InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)",INCHI,ALATIS,3.003,13766,bmse000657,1
"InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)",INCHI,na,na,13788,bmse000658,1
"InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)",INCHI,ALATIS,3.003,13788,bmse000658,1
"InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2",INCHI,na,na,13811,bmse000659,1
"InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2",INCHI,ALATIS,3.003,13811,bmse000659,1
"InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)",INCHI,na,na,13833,bmse000660,1
"InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)",INCHI,ALATIS,3.003,13833,bmse000660,1
"InChI=1S/C6H4Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H",INCHI,ALATIS,3.003,13854,bmse000661,1
"InChI=1S/C6H4Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H",INCHI,na,na,13854,bmse000661,1
"InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)",INCHI,na,na,13876,bmse000662,1
"InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)",INCHI,ALATIS,3.003,13876,bmse000662,1
"InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1",INCHI,na,na,13899,bmse000663,1
"InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1",INCHI,ALATIS,3.003,13899,bmse000663,1
"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21?,22-,23+,24+,25-,26+,28-,29?,30?,31+,32?,34?,35-,36-,37-/m1/s1",INCHI,na,na,13922,bmse000664,1
"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29-,30-,31+,32-,34-,35-,36-,37-/m1/s1",INCHI,ALATIS,3.003,13922,bmse000664,1
"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1",INCHI,na,na,13943,bmse000665,1
"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1",INCHI,ALATIS,3.003,13943,bmse000665,1
"InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H",INCHI,na,na,13964,bmse000666,1
"InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H",INCHI,ALATIS,3.003,13964,bmse000666,1
"InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1",INCHI,na,na,13985,bmse000667,1
"InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1",INCHI,ALATIS,3.003,13985,bmse000667,1
"InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)",INCHI,na,na,14006,bmse000668,1
"InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)",INCHI,ALATIS,3.003,14006,bmse000668,1
"InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1",INCHI,na,na,14027,bmse000669,1
"InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1",INCHI,ALATIS,3.003,14027,bmse000669,1
"InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3",INCHI,na,na,14049,bmse000670,1
"InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3",INCHI,ALATIS,3.003,14049,bmse000670,1
"InChI=1S/C14H12Cl2O/c15-12-5-1-10(2-6-12)14(9-17)11-3-7-13(16)8-4-11/h1-8,14,17H,9H2",INCHI,na,na,14070,bmse000671,1
"InChI=1S/C14H12Cl2O/c15-12-5-1-10(2-6-12)14(9-17)11-3-7-13(16)8-4-11/h1-8,14,17H,9H2",INCHI,ALATIS,3.003,14070,bmse000671,1
"InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)",INCHI,na,na,14092,bmse000672,1
"InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)",INCHI,ALATIS,3.003,14092,bmse000672,1
"InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H",INCHI,na,na,14113,bmse000673,1
"InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H",INCHI,ALATIS,3.003,14113,bmse000673,1
"InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H",INCHI,na,na,14135,bmse000674,1
"InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H",INCHI,ALATIS,3.003,14135,bmse000674,1
"InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)",INCHI,na,na,14156,bmse000675,1
"InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)",INCHI,ALATIS,3.003,14156,bmse000675,1
InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,INCHI,na,na,14177,bmse000676,1
InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,INCHI,ALATIS,3.003,14177,bmse000676,1
"InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H",INCHI,na,na,14198,bmse000677,1
"InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H",INCHI,ALATIS,3.003,14198,bmse000677,1
"InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H",INCHI,ALATIS,3.003,14219,bmse000678,1
"InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H",INCHI,na,na,14219,bmse000678,1
InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H,INCHI,na,na,14240,bmse000679,1
InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H,INCHI,ALATIS,3.003,14240,bmse000679,1
"InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)",INCHI,ALATIS,3.003,14261,bmse000680,1
"InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)",INCHI,na,na,14261,bmse000680,1
"InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3",INCHI,na,na,14283,bmse000681,1
"InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3",INCHI,ALATIS,3.003,14283,bmse000681,1
"InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)",INCHI,na,na,14305,bmse000682,1
"InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)",INCHI,ALATIS,3.003,14305,bmse000682,1
"InChI=1S/C11H10O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2",INCHI,na,na,14326,bmse000683,1
"InChI=1S/C11H10O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2",INCHI,ALATIS,3.003,14326,bmse000683,1
"InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)",INCHI,na,na,14348,bmse000684,1
"InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)/t7-/m1/s1",INCHI,ALATIS,3.003,14348,bmse000684,1
"InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)",INCHI,na,na,14369,bmse000685,1
"InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)",INCHI,ALATIS,3.003,14369,bmse000685,1
"InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1",INCHI,na,na,14389,bmse000686,1
"InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1",INCHI,ALATIS,3.003,14389,bmse000686,1
"InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1",INCHI,na,na,14410,bmse000687,1
"InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1",INCHI,ALATIS,3.003,14410,bmse000687,1
"InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)",INCHI,ALATIS,3.003,14431,bmse000688,1
"InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)",INCHI,na,na,14431,bmse000688,1
"InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)",INCHI,na,na,14451,bmse000689,1
"InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)",INCHI,ALATIS,3.003,14451,bmse000689,1
"InChI=1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2",INCHI,na,na,14472,bmse000690,1
"InChI=1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2",INCHI,ALATIS,3.003,14472,bmse000690,1
"InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H",INCHI,ALATIS,3.003,14492,bmse000691,1
"InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H",INCHI,na,na,14492,bmse000691,1
"InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)",INCHI,na,na,14512,bmse000692,1
"InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)",INCHI,ALATIS,3.003,14512,bmse000692,1
"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",INCHI,na,na,14532,bmse000693,1
"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",INCHI,ALATIS,3.003,14532,bmse000693,1
"InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)",INCHI,na,na,14552,bmse000694,1
"InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)",INCHI,ALATIS,3.003,14552,bmse000694,1
"InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)",INCHI,na,na,14573,bmse000695,1
"InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1",INCHI,ALATIS,3.003,14573,bmse000695,1
"InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)",INCHI,na,na,14595,bmse000696,1
"InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)",INCHI,ALATIS,3.003,14595,bmse000696,1
InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,INCHI,na,na,14616,bmse000697,1
InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,INCHI,ALATIS,3.003,14616,bmse000697,1
"InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/t8-/m1/s1",INCHI,na,na,14633,bmse000698,1
"InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/t8-/m1/s1",INCHI,ALATIS,3.003,14633,bmse000698,1
"InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1",INCHI,na,na,14655,bmse000699,1
"InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1",INCHI,ALATIS,3.003,14655,bmse000699,1
"InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)",INCHI,na,na,14677,bmse000700,1
"InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)",INCHI,ALATIS,3.003,14677,bmse000700,1
"InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)",INCHI,na,na,14697,bmse000701,1
"InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)",INCHI,ALATIS,3.003,14697,bmse000701,1
"InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15?,16?,17?,18?,19?,20?,21?,23?,24-/m1/s1",INCHI,na,na,14719,bmse000702,1
"InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,21+,23-,24-/m1/s1",INCHI,ALATIS,3.003,14719,bmse000702,1
"InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)",INCHI,na,na,14740,bmse000703,1
"InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m1/s1",INCHI,ALATIS,3.003,14740,bmse000703,1
InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+,INCHI,na,na,14761,bmse000704,1
InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+,INCHI,ALATIS,3.003,14761,bmse000704,1
"InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-",INCHI,na,na,14782,bmse000705,1
"InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-",INCHI,ALATIS,3.003,14782,bmse000705,1
"InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1",INCHI,na,na,14803,bmse000706,1
"InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1",INCHI,ALATIS,3.003,14803,bmse000706,1
"InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)",INCHI,na,na,14824,bmse000707,1
"InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1",INCHI,ALATIS,3.003,14824,bmse000707,1
"InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)",INCHI,na,na,14845,bmse000708,1
"InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)",INCHI,ALATIS,3.003,14845,bmse000708,1
"InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3",INCHI,ALATIS,3.003,14866,bmse000709,1
"InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3",INCHI,na,na,14866,bmse000709,1
"InChI=1S/C5H9NO4.ClH/c1-3(7)10-2-4(6)5(8)9;/h4H,2,6H2,1H3,(H,8,9);1H",INCHI,na,na,14884,bmse000710,1
"InChI=1S/C5H9NO4.ClH/c1-3(7)10-2-4(6)5(8)9;/h4H,2,6H2,1H3,(H,8,9);1H/t4-;/m0./s1",INCHI,ALATIS,3.003,14884,bmse000710,1
"InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1/f/h11H,8-9H2",INCHI,na,na,14898,bmse000711,1
"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",INCHI,ALATIS,3.003,14898,bmse000711,1
"InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1",INCHI,ALATIS,3.003,14918,bmse000712,1
"InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1",INCHI,na,na,14918,bmse000712,1
"InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)",INCHI,na,na,14938,bmse000713,1
"InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",INCHI,ALATIS,3.003,14938,bmse000713,1
"InChI=1S/C7H15N/c1-2-7-5-3-4-6-8-7/h7-8H,2-6H2,1H3",INCHI,na,na,14958,bmse000714,1
"InChI=1S/C7H15N/c1-2-7-5-3-4-6-8-7/h7-8H,2-6H2,1H3/t7-/m1/s1",INCHI,ALATIS,3.003,14958,bmse000714,1
"InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",INCHI,na,na,14978,bmse000715,1
"InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",INCHI,ALATIS,3.003,14978,bmse000715,1
"InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)",INCHI,na,na,14998,bmse000716,1
"InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)",INCHI,ALATIS,3.003,14998,bmse000716,1
"InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1-",INCHI,ALATIS,3.003,15035,bmse000718,1
"InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1-",INCHI,na,na,15035,bmse000718,1
"InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2",INCHI,na,na,15055,bmse000719,1
"InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2",INCHI,ALATIS,3.003,15055,bmse000719,1
"InChI=1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)",INCHI,na,na,15095,bmse000721,1
"InChI=1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)",INCHI,ALATIS,3.003,15095,bmse000721,1
"InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2",INCHI,na,na,15116,bmse000722,1
"InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m1/s1",INCHI,ALATIS,3.003,15116,bmse000722,1
"InChI=1S/C8H9NO4/c1-12-7(10)5-9-8(11)6-3-2-4-13-6/h2-4H,5H2,1H3,(H,9,11)",INCHI,na,na,15137,bmse000723,1
"InChI=1S/C8H9NO4/c1-12-7(10)5-9-8(11)6-3-2-4-13-6/h2-4H,5H2,1H3,(H,9,11)",INCHI,ALATIS,3.003,15137,bmse000723,1
"InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",INCHI,na,na,15158,bmse000724,1
"InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",INCHI,ALATIS,3.003,15158,bmse000724,1
"InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3",INCHI,na,na,15179,bmse000725,1
"InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m0/s1",INCHI,ALATIS,3.003,15179,bmse000725,1
"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",INCHI,na,na,15200,bmse000726,1
"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",INCHI,ALATIS,3.003,15200,bmse000726,1
"InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+",INCHI,ALATIS,3.003,15221,bmse000727,1
"InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+",INCHI,na,na,15221,bmse000727,1
"InChI=1S/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10)",INCHI,na,na,15242,bmse000728,1
"InChI=1S/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10)",INCHI,ALATIS,3.003,15242,bmse000728,1
"InChI=1S/C7H6F2O/c8-6-3-1-2-5(4-10)7(6)9/h1-3,10H,4H2",INCHI,ALATIS,3.003,15262,bmse000729,1
"InChI=1S/C7H6F2O/c8-6-3-1-2-5(4-10)7(6)9/h1-3,10H,4H2",INCHI,na,na,15262,bmse000729,1
"InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)",INCHI,ALATIS,3.003,15283,bmse000730,1
"InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)",INCHI,na,na,15283,bmse000730,1
"InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-2,6,8-10,12,15-16H,3-4H2",INCHI,na,na,15303,bmse000731,1
"InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-2,6,8-10,12,15-16H,3-4H2/t6-,8-,9-,10-/m1/s1",INCHI,ALATIS,3.003,15303,bmse000731,1
"InChI=1S/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)",INCHI,na,na,15324,bmse000732,1
"InChI=1S/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)",INCHI,ALATIS,3.003,15324,bmse000732,1
"InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-16,18,20-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,20+,21+,23+,24-/m1/s1",INCHI,na,na,15346,bmse000733,1
"InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-16,18,20-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,20+,21+,23+,24-/m1/s1",INCHI,ALATIS,3.003,15346,bmse000733,1
"InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3",INCHI,na,na,15367,bmse000734,1
"InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3",INCHI,ALATIS,3.003,15367,bmse000734,1
"InChI=1S/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3",INCHI,na,na,15410,bmse000736,1
"InChI=1S/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3",INCHI,ALATIS,3.003,15410,bmse000736,1
"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",INCHI,na,na,15424,bmse000737,1
"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",INCHI,ALATIS,3.003,15424,bmse000737,1
"InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)",INCHI,na,na,15444,bmse000738,1
"InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)",INCHI,ALATIS,3.003,15444,bmse000738,1
"InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",INCHI,na,na,15463,bmse000739,1
"InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",INCHI,ALATIS,3.003,15463,bmse000739,1
"InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4+,5+,6-,7?",INCHI,na,na,15483,bmse000740,1
"InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5+,6-,7-",INCHI,ALATIS,3.003,15483,bmse000740,1
"InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",INCHI,na,na,15505,bmse000741,1
"InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",INCHI,ALATIS,3.003,15505,bmse000741,1
"InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",INCHI,na,na,15526,bmse000742,1
"InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",INCHI,ALATIS,3.003,15526,bmse000742,1
"InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)",INCHI,na,na,15547,bmse000743,1
"InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)",INCHI,ALATIS,3.003,15547,bmse000743,1
"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",INCHI,na,na,15569,bmse000744,1
"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",INCHI,ALATIS,3.003,15569,bmse000744,1
"InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1",INCHI,na,na,15589,bmse000745,1
"InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1",INCHI,ALATIS,3.003,15589,bmse000745,1
"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+",INCHI,na,na,15609,bmse000746,1
"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+",INCHI,ALATIS,3.003,15609,bmse000746,1
"InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18?/m1/s1",INCHI,na,na,15627,bmse000747,1
"InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18+/m1/s1",INCHI,ALATIS,3.003,15627,bmse000747,1
"InChI=1S/C3H2N2O3/c6-1-2(7)5-3(8)4-1/h(H2,4,5,6,7,8)",INCHI,na,na,15641,bmse000748,1
"InChI=1S/C3H2N2O3/c6-1-2(7)5-3(8)4-1/h(H2,4,5,6,7,8)",INCHI,ALATIS,3.003,15641,bmse000748,1
"InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3",INCHI,na,na,15657,bmse000749,1
"InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15-,16+,17-,18+,20-,21+/m1/s1",INCHI,ALATIS,3.003,15657,bmse000749,1
"InChI=1S/C9H10O4/c10-5-6-13-9(12)7-3-1-2-4-8(7)11/h1-4,10-11H,5-6H2",INCHI,na,na,15677,bmse000750,1
"InChI=1S/C9H10O4/c10-5-6-13-9(12)7-3-1-2-4-8(7)11/h1-4,10-11H,5-6H2",INCHI,ALATIS,3.003,15677,bmse000750,1
"InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3",INCHI,na,na,15697,bmse000751,1
"InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3",INCHI,ALATIS,3.003,15697,bmse000751,1
"InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2",INCHI,na,na,15718,bmse000752,1
"InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2",INCHI,ALATIS,3.003,15718,bmse000752,1
"InChI=1S/C14H30O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h15H,2-14H2,1H3",INCHI,na,na,15738,bmse000753,1
"InChI=1S/C14H30O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h15H,2-14H2,1H3",INCHI,ALATIS,3.003,15738,bmse000753,1
"InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3",INCHI,na,na,15756,bmse000754,1
"InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3",INCHI,ALATIS,3.003,15756,bmse000754,1
"InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2",INCHI,na,na,15777,bmse000755,1
"InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/t19-/m1/s1",INCHI,ALATIS,3.003,15777,bmse000755,1
InChI=1S/C16H9NO2/c18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H,INCHI,na,na,15797,bmse000756,1
InChI=1S/C16H9NO2/c18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H,INCHI,ALATIS,3.003,15797,bmse000756,1
"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",INCHI,na,na,15817,bmse000757,1
"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",INCHI,ALATIS,3.003,15817,bmse000757,1
"InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3",INCHI,na,na,15838,bmse000758,1
"InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3",INCHI,ALATIS,3.003,15838,bmse000758,1
"InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1",INCHI,na,na,15859,bmse000759,1
"InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1",INCHI,ALATIS,3.003,15859,bmse000759,1
"InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1",INCHI,na,na,15878,bmse000760,1
"InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1",INCHI,ALATIS,3.003,15878,bmse000760,1
"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+",INCHI,na,na,15890,bmse000761,1
"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+",INCHI,ALATIS,3.003,15890,bmse000761,1
"InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-",INCHI,na,na,15924,bmse000763,1
"InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-",INCHI,ALATIS,3.003,15924,bmse000763,1
"InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3",INCHI,na,na,15945,bmse000764,1
"InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3",INCHI,ALATIS,3.003,15945,bmse000764,1
"InChI=1S/C8H24O4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1-8H3",INCHI,na,na,15964,bmse000765,1
"InChI=1S/C8H24O4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1-8H3",INCHI,ALATIS,3.003,15964,bmse000765,1
"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",INCHI,na,na,15983,bmse000766,1
"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",INCHI,ALATIS,3.003,15983,bmse000766,1
"InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)",INCHI,na,na,16001,bmse000767,1
"InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)",INCHI,ALATIS,3.003,16001,bmse000767,1
"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2",INCHI,na,na,16014,bmse000768,1
"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2",INCHI,ALATIS,3.003,16014,bmse000768,1
"InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)",INCHI,na,na,16035,bmse000769,1
"InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)/t7-/m0/s1",INCHI,ALATIS,3.003,16035,bmse000769,1
"InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1",INCHI,na,na,16054,bmse000770,1
"InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1",INCHI,ALATIS,3.003,16054,bmse000770,1
"InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",INCHI,na,na,16073,bmse000771,1
"InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",INCHI,ALATIS,3.003,16073,bmse000771,1
"InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)",INCHI,na,na,16092,bmse000772,1
"InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)",INCHI,ALATIS,3.003,16092,bmse000772,1
"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",INCHI,na,na,16111,bmse000773,1
"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",INCHI,ALATIS,3.003,16111,bmse000773,1
"InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3",INCHI,na,na,16129,bmse000774,1
"InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3",INCHI,ALATIS,3.003,16129,bmse000774,1
"InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)",INCHI,na,na,16147,bmse000775,1
"InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)",INCHI,ALATIS,3.003,16147,bmse000775,1
"InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)",INCHI,na,na,16167,bmse000776,1
"InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1",INCHI,ALATIS,3.003,16167,bmse000776,1
"InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3",INCHI,na,na,16188,bmse000777,1
"InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3",INCHI,ALATIS,3.003,16188,bmse000777,1
"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3",INCHI,na,na,16207,bmse000778,1
"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3",INCHI,ALATIS,3.003,16207,bmse000778,1
"InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)",INCHI,na,na,16227,bmse000779,1
"InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)",INCHI,ALATIS,3.003,16227,bmse000779,1
"InChI=1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1",INCHI,na,na,16246,bmse000780,1
"InChI=1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1",INCHI,ALATIS,3.003,16246,bmse000780,1
"InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)",INCHI,na,na,16264,bmse000781,1
"InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)",INCHI,ALATIS,3.003,16264,bmse000781,1
"InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)",INCHI,na,na,16282,bmse000786,1
"InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)",INCHI,ALATIS,3.003,16282,bmse000786,1
"InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)",INCHI,na,na,16303,bmse000787,1
"InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)",INCHI,ALATIS,3.003,16303,bmse000787,1
"InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)",INCHI,na,na,16324,bmse000788,1
"InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)",INCHI,ALATIS,3.003,16324,bmse000788,1
"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",INCHI,na,na,16345,bmse000789,1
"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",INCHI,ALATIS,3.003,16345,bmse000789,1
"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",INCHI,na,na,16362,bmse000790,1
"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",INCHI,ALATIS,3.003,16362,bmse000790,1
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1",INCHI,na,na,16379,bmse000791,1
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1",INCHI,ALATIS,3.003,16379,bmse000791,1
"InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)",INCHI,na,na,16396,bmse000792,1
"InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)",INCHI,ALATIS,3.003,16396,bmse000792,1
"InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+/m1/s1",INCHI,ALATIS,3.003,16411,bmse000793,1
"InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9?,10+/m1/s1",INCHI,na,na,16411,bmse000793,1
"InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1",INCHI,na,na,16430,bmse000794,1
"InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1",INCHI,ALATIS,3.003,16430,bmse000794,1
"InChI=1S/C6H16O3SSi.Na/c1-11(2,3)6-4-5-10(7,8)9;/h4-6H2,1-3H3,(H,7,8,9);/q;+1/p-1",INCHI,na,na,16448,bmse000795,1
"InChI=1S/C6H16O3SSi.Na/c1-11(2,3)6-4-5-10(7,8)9;/h4-6H2,1-3H3,(H,7,8,9);/q;+1/p-1",INCHI,ALATIS,3.003,16448,bmse000795,1
InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,INCHI,na,na,16466,bmse000796,1
InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,INCHI,ALATIS,3.003,16466,bmse000796,1
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1",INCHI,na,na,16480,bmse000797,1
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1",INCHI,ALATIS,3.003,16480,bmse000797,1
"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1",INCHI,na,na,16494,bmse000798,1
"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1",INCHI,ALATIS,3.003,16494,bmse000798,1
"InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1",INCHI,na,na,16508,bmse000799,1
"InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m1/s1",INCHI,ALATIS,3.003,16508,bmse000799,1
"InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1",INCHI,na,na,16522,bmse000800,1
"InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1",INCHI,ALATIS,3.003,16522,bmse000800,1
"InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)",INCHI,na,na,16536,bmse000801,1
"InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)",INCHI,ALATIS,3.003,16536,bmse000801,1
"InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1",INCHI,na,na,16550,bmse000802,1
"InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1",INCHI,ALATIS,3.003,16550,bmse000802,1
"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1",INCHI,na,na,16564,bmse000803,1
"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1",INCHI,ALATIS,3.003,16564,bmse000803,1
"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",INCHI,na,na,16578,bmse000804,1
"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",INCHI,ALATIS,3.003,16578,bmse000804,1
"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",INCHI,na,na,16592,bmse000805,1
"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",INCHI,ALATIS,3.003,16592,bmse000805,1
"InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1",INCHI,na,na,16606,bmse000806,1
"InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1",INCHI,ALATIS,3.003,16606,bmse000806,1
"InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2",INCHI,na,na,16620,bmse000807,1
"InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2",INCHI,ALATIS,3.003,16620,bmse000807,1
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1",INCHI,na,na,16634,bmse000808,1
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1",INCHI,ALATIS,3.003,16634,bmse000808,1
"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",INCHI,na,na,16648,bmse000809,1
"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",INCHI,ALATIS,3.003,16648,bmse000809,1
"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",INCHI,na,na,16662,bmse000810,1
"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",INCHI,ALATIS,3.003,16662,bmse000810,1
"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",INCHI,na,na,16676,bmse000811,1
"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",INCHI,ALATIS,3.003,16676,bmse000811,1
"InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)",INCHI,na,na,16690,bmse000812,1
"InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)",INCHI,ALATIS,3.003,16690,bmse000812,1
"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1",INCHI,na,na,16704,bmse000813,1
"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1",INCHI,ALATIS,3.003,16704,bmse000813,1
InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,INCHI,na,na,16718,bmse000814,1
InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,INCHI,ALATIS,3.003,16718,bmse000814,1
"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",INCHI,na,na,16732,bmse000815,1
"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",INCHI,ALATIS,3.003,16732,bmse000815,1
"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",INCHI,na,na,16746,bmse000816,1
"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",INCHI,ALATIS,3.003,16746,bmse000816,1
"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",INCHI,na,na,16760,bmse000817,1
"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",INCHI,ALATIS,3.003,16760,bmse000817,1
"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1",INCHI,na,na,16774,bmse000818,1
"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1",INCHI,ALATIS,3.003,16774,bmse000818,1
"InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)",INCHI,na,na,16788,bmse000819,1
"InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)",INCHI,ALATIS,3.003,16788,bmse000819,1
"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",INCHI,na,na,16802,bmse000820,1
"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",INCHI,ALATIS,3.003,16802,bmse000820,1
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1",INCHI,na,na,16816,bmse000821,1
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1",INCHI,ALATIS,3.003,16816,bmse000821,1
"InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)",INCHI,na,na,16830,bmse000822,1
"InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)",INCHI,ALATIS,3.003,16830,bmse000822,1
"InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+/m1/s1",INCHI,ALATIS,3.003,16844,bmse000823,1
"InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9?,10+/m1/s1",INCHI,na,na,16844,bmse000823,1
"InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1",INCHI,na,na,16858,bmse000824,1
"InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1",INCHI,ALATIS,3.003,16858,bmse000824,1
"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",INCHI,na,na,16884,bmse000825,1
"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",INCHI,ALATIS,3.003,16884,bmse000825,1
InChI=1S/C2H3N/c1-2-3/h1H3,INCHI,na,na,16902,bmse000826,1
InChI=1S/C2H3N/c1-2-3/h1H3,INCHI,ALATIS,3.003,16902,bmse000826,1
"InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)",INCHI,na,na,16920,bmse000827,1
"InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/t7-/m1/s1",INCHI,ALATIS,3.003,16920,bmse000827,1
"InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",INCHI,na,na,16939,bmse000828,1
"InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1",INCHI,ALATIS,3.003,16939,bmse000828,1
"InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5?,6-,7+,8?,9-/m0/s1",INCHI,na,na,16958,bmse000829,1
"InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6-,7+,8+,9-/m0/s1",INCHI,ALATIS,3.003,16958,bmse000829,1
"InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",INCHI,na,na,16978,bmse000830,1
"InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",INCHI,ALATIS,3.003,16978,bmse000830,1
"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H",INCHI,ALATIS,3.003,16998,bmse000831,1
"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H",INCHI,na,na,16998,bmse000831,1
"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+",INCHI,na,na,17018,bmse000832,1
"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+",INCHI,ALATIS,3.003,17018,bmse000832,1
"InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1",INCHI,na,na,17037,bmse000833,1
"InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1",INCHI,ALATIS,3.003,17037,bmse000833,1
"InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3",INCHI,na,na,17058,bmse000834,1
"InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3",INCHI,ALATIS,3.003,17058,bmse000834,1
"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",INCHI,na,na,17077,bmse000835,1
"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",INCHI,ALATIS,3.003,17077,bmse000835,1
"InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",INCHI,na,na,17099,bmse000836,1
"InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",INCHI,ALATIS,3.003,17099,bmse000836,1
"InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+",INCHI,ALATIS,3.003,17116,bmse000837,1
"InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+",INCHI,na,na,17116,bmse000837,1
"InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)",INCHI,na,na,17135,bmse000838,1
"InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m1/s1",INCHI,ALATIS,3.003,17135,bmse000838,1
"InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1",INCHI,na,na,17155,bmse000839,1
"InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1",INCHI,ALATIS,3.003,17155,bmse000839,1
"InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)",INCHI,na,na,17177,bmse000840,1
"InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)",INCHI,ALATIS,3.003,17177,bmse000840,1
InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H,INCHI,ALATIS,3.003,17195,bmse000841,1
InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H,INCHI,na,na,17195,bmse000841,1
"InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)",INCHI,na,na,17214,bmse000842,1
"InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)",INCHI,ALATIS,3.003,17214,bmse000842,1
"InChI=1S/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3",INCHI,na,na,17233,bmse000843,1
"InChI=1S/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3",INCHI,ALATIS,3.003,17233,bmse000843,1
"InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",INCHI,na,na,17253,bmse000844,1
"InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",INCHI,ALATIS,3.003,17253,bmse000844,1
"InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H",INCHI,ALATIS,3.003,17273,bmse000845,1
"InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H",INCHI,na,na,17273,bmse000845,1
"InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3",INCHI,na,na,17293,bmse000846,1
"InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3",INCHI,ALATIS,3.003,17293,bmse000846,1
"InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15)",INCHI,na,na,17315,bmse000847,1
"InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15)",INCHI,ALATIS,3.003,17315,bmse000847,1
"InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",INCHI,na,na,17333,bmse000848,1
"InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",INCHI,ALATIS,3.003,17333,bmse000848,1
"InChI=1S/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1",INCHI,na,na,17351,bmse000849,1
"InChI=1S/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1",INCHI,ALATIS,3.003,17351,bmse000849,1
"InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1",INCHI,na,na,17371,bmse000850,1
"InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1",INCHI,ALATIS,3.003,17371,bmse000850,1
"InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3",INCHI,na,na,17390,bmse000851,1
"InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3",INCHI,ALATIS,3.003,17390,bmse000851,1
"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-",INCHI,na,na,17409,bmse000852,1
"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-",INCHI,ALATIS,3.003,17409,bmse000852,1
"InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1",INCHI,na,na,17429,bmse000853,1
"InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1",INCHI,ALATIS,3.003,17429,bmse000853,1
"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",INCHI,na,na,17444,bmse000854,1
"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",INCHI,ALATIS,3.003,17444,bmse000854,1
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1",INCHI,na,na,17459,bmse000855,1
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1",INCHI,ALATIS,3.003,17459,bmse000855,1
"InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2",INCHI,na,na,17474,bmse000856,1
"InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2",INCHI,ALATIS,3.003,17474,bmse000856,1
"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",INCHI,na,na,17489,bmse000857,1
"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",INCHI,ALATIS,3.003,17489,bmse000857,1
"InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1",INCHI,na,na,17504,bmse000858,1
"InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1",INCHI,ALATIS,3.003,17504,bmse000858,1
"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",INCHI,na,na,17519,bmse000859,1
"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",INCHI,ALATIS,3.003,17519,bmse000859,1
"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",INCHI,na,na,17534,bmse000860,1
"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",INCHI,ALATIS,3.003,17534,bmse000860,1
"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",INCHI,na,na,17549,bmse000861,1
"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",INCHI,ALATIS,3.003,17549,bmse000861,1
InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,INCHI,na,na,17565,bmse000862,1
InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,INCHI,ALATIS,3.003,17565,bmse000862,1
"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",INCHI,na,na,17580,bmse000863,1
"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",INCHI,ALATIS,3.003,17580,bmse000863,1
"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",INCHI,na,na,17594,bmse000864,1
"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",INCHI,ALATIS,3.003,17594,bmse000864,1
"InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1",INCHI,na,na,17609,bmse000865,1
"InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1",INCHI,ALATIS,3.003,17609,bmse000865,1
"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",INCHI,na,na,17624,bmse000866,1
"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",INCHI,ALATIS,3.003,17624,bmse000866,1
"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",INCHI,na,na,17639,bmse000867,1
"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",INCHI,ALATIS,3.003,17639,bmse000867,1
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",INCHI,na,na,17654,bmse000868,1
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",INCHI,ALATIS,3.003,17654,bmse000868,1
"InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1",INCHI,na,na,17669,bmse000869,1
"InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1",INCHI,ALATIS,3.003,17669,bmse000869,1
"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",INCHI,na,na,17684,bmse000870,1
"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",INCHI,ALATIS,3.003,17684,bmse000870,1
"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",INCHI,na,na,17699,bmse000871,1
"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",INCHI,ALATIS,3.003,17699,bmse000871,1
InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,INCHI,na,na,17714,bmse000872,1
InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,INCHI,ALATIS,3.003,17714,bmse000872,1
"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",INCHI,na,na,17729,bmse000873,1
"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",INCHI,ALATIS,3.003,17729,bmse000873,1
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1",INCHI,na,na,17743,bmse000874,1
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1",INCHI,ALATIS,3.003,17743,bmse000874,1
"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",INCHI,na,na,17757,bmse000875,1
"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",INCHI,ALATIS,3.003,17757,bmse000875,1
"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",INCHI,na,na,17772,bmse000876,1
"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",INCHI,ALATIS,3.003,17772,bmse000876,1
"InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)",INCHI,na,na,17787,bmse000877,1
"InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)",INCHI,ALATIS,3.003,17787,bmse000877,1
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1",INCHI,na,na,17802,bmse000878,1
"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1",INCHI,ALATIS,3.003,17802,bmse000878,1
"InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1",INCHI,na,na,17817,bmse000879,1
"InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1",INCHI,ALATIS,3.003,17817,bmse000879,1
"InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15)",INCHI,na,na,17833,bmse000880,1
"InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15)",INCHI,ALATIS,3.003,17833,bmse000880,1
"InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)",INCHI,ALATIS,3.003,17847,bmse000881,1
"InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)",INCHI,na,na,17847,bmse000881,1
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1",INCHI,na,na,17861,bmse000882,1
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1",INCHI,ALATIS,3.003,17861,bmse000882,1
"InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1",INCHI,na,na,17875,bmse000883,1
"InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1",INCHI,ALATIS,3.003,17875,bmse000883,1
"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",INCHI,na,na,17889,bmse000884,1
"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",INCHI,ALATIS,3.003,17889,bmse000884,1
"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",INCHI,na,na,17903,bmse000885,1
"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",INCHI,ALATIS,3.003,17903,bmse000885,1
"InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5?",INCHI,na,na,17917,bmse000886,1
"InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+",INCHI,ALATIS,3.003,17917,bmse000886,1
"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",INCHI,na,na,17931,bmse000887,1
"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",INCHI,ALATIS,3.003,17931,bmse000887,1
"InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1",INCHI,na,na,17945,bmse000888,1
"InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1",INCHI,ALATIS,3.003,17945,bmse000888,1
"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1",INCHI,na,na,17959,bmse000889,1
"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1",INCHI,ALATIS,3.003,17959,bmse000889,1
"InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)",INCHI,na,na,17973,bmse000890,1
"InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)",INCHI,ALATIS,3.003,17973,bmse000890,1
"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",INCHI,na,na,17987,bmse000891,1
"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",INCHI,ALATIS,3.003,17987,bmse000891,1
"InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)",INCHI,na,na,18001,bmse000892,1
"InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)",INCHI,ALATIS,3.003,18001,bmse000892,1
"InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)",INCHI,na,na,18015,bmse000893,1
"InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)",INCHI,ALATIS,3.003,18015,bmse000893,1
"InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1",INCHI,na,na,18029,bmse000894,1
"InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1",INCHI,ALATIS,3.003,18029,bmse000894,1
"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",INCHI,na,na,18043,bmse000895,1
"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",INCHI,ALATIS,3.003,18043,bmse000895,1
InChI=1S/C2H3N/c1-2-3/h1H3,INCHI,na,na,18057,bmse000896,1
InChI=1S/C2H3N/c1-2-3/h1H3,INCHI,ALATIS,3.003,18057,bmse000896,1
"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1",INCHI,na,na,18071,bmse000897,1
"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1",INCHI,ALATIS,3.003,18071,bmse000897,1
"InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1",INCHI,na,na,18086,bmse000898,1
"InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1",INCHI,ALATIS,3.003,18086,bmse000898,1
"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",INCHI,na,na,18101,bmse000899,1
"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",INCHI,ALATIS,3.003,18101,bmse000899,1
"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",INCHI,na,na,18115,bmse000900,1
"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",INCHI,ALATIS,3.003,18115,bmse000900,1
"InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-",INCHI,na,na,18129,bmse000901,1
"InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-",INCHI,ALATIS,3.003,18129,bmse000901,1
"InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1",INCHI,na,na,18143,bmse000902,1
"InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1",INCHI,ALATIS,3.003,18143,bmse000902,1
"InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1",INCHI,na,na,18157,bmse000903,1
"InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1",INCHI,ALATIS,3.003,18157,bmse000903,1
"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",INCHI,na,na,18172,bmse000904,1
"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1",INCHI,ALATIS,3.003,18172,bmse000904,1
"InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)",INCHI,na,na,18186,bmse000905,1
"InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1",INCHI,ALATIS,3.003,18186,bmse000905,1
"InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1",INCHI,na,na,18201,bmse000906,1
"InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1",INCHI,ALATIS,3.003,18201,bmse000906,1
"InChI=1S/C10H11ClN4O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2/t4-,6-,7-,10-/m1/s1",INCHI,na,na,18216,bmse000907,1
"InChI=1S/C10H11ClN4O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2/t4-,6-,7-,10-/m1/s1",INCHI,ALATIS,3.003,18216,bmse000907,1
"InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1",INCHI,na,na,18231,bmse000908,1
"InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1",INCHI,ALATIS,3.003,18231,bmse000908,1
"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2",INCHI,na,na,18251,bmse000909,1
"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2",INCHI,ALATIS,3.003,18251,bmse000909,1
"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12-/m1/s1",INCHI,na,na,18270,bmse000910,1
"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11-,12-/m1/s1",INCHI,ALATIS,3.003,18270,bmse000910,1
"InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1",INCHI,na,na,18289,bmse000911,1
"InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1",INCHI,ALATIS,3.003,18289,bmse000911,1
"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",INCHI,na,na,18308,bmse000912,1
"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",INCHI,ALATIS,3.003,18308,bmse000912,1
"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)",INCHI,na,na,18322,bmse000913,1
"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",INCHI,ALATIS,3.003,18322,bmse000913,1
"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",INCHI,na,na,18336,bmse000914,1
"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",INCHI,ALATIS,3.003,18336,bmse000914,1
"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",INCHI,na,na,18350,bmse000915,1
"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",INCHI,ALATIS,3.003,18350,bmse000915,1
"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",INCHI,na,na,18364,bmse000916,1
"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",INCHI,ALATIS,3.003,18364,bmse000916,1
"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",INCHI,na,na,18378,bmse000917,1
"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",INCHI,ALATIS,3.003,18378,bmse000917,1
"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",INCHI,na,na,18392,bmse000918,1
"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",INCHI,ALATIS,3.003,18392,bmse000918,1
"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",INCHI,na,na,18406,bmse000919,1
"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",INCHI,ALATIS,3.003,18406,bmse000919,1
"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",INCHI,na,na,18420,bmse000920,1
"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",INCHI,ALATIS,3.003,18420,bmse000920,1
"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",INCHI,na,na,18434,bmse000921,1
"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",INCHI,ALATIS,3.003,18434,bmse000921,1
"InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-",INCHI,na,na,18448,bmse000922,1
"InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-",INCHI,ALATIS,3.003,18448,bmse000922,1
"InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1",INCHI,na,na,18462,bmse000923,1
"InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1",INCHI,ALATIS,3.003,18462,bmse000923,1
"InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2",INCHI,na,na,18482,bmse000924,1
"InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2/t18-/m0/s1",INCHI,ALATIS,3.003,18482,bmse000924,1
InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H,INCHI,na,na,18502,bmse000925,1
InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H,INCHI,ALATIS,3.003,18502,bmse000925,1
"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-",INCHI,na,na,18521,bmse000926,1
"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-",INCHI,ALATIS,3.003,18521,bmse000926,1
"InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1",INCHI,na,na,18540,bmse000927,1
"InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1",INCHI,ALATIS,3.003,18540,bmse000927,1
InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3,INCHI,na,na,18559,bmse000928,1
InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3,INCHI,ALATIS,3.003,18559,bmse000928,1
"InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3",INCHI,na,na,18577,bmse000929,1
"InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3",INCHI,ALATIS,3.003,18577,bmse000929,1
"InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)",INCHI,na,na,18596,bmse000930,1
"InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)",INCHI,ALATIS,3.003,18596,bmse000930,1
"InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1",INCHI,na,na,18616,bmse000931,1
"InChI=1S/C10H19N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6,13-14H,1-4,11-12H2,(H,15,16)(H,17,18)(H,19,20)/t5-,6-/m0/s1",INCHI,ALATIS,3.003,18616,bmse000931,1
"InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)",INCHI,na,na,18635,bmse000932,1
"InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",INCHI,ALATIS,3.003,18635,bmse000932,1
"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2",INCHI,na,na,18654,bmse000933,1
"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2",INCHI,ALATIS,3.003,18654,bmse000933,1
"InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1",INCHI,na,na,18675,bmse000934,1
"InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1",INCHI,ALATIS,3.003,18675,bmse000934,1
"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",INCHI,na,na,18690,bmse000935,1
"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",INCHI,ALATIS,3.003,18690,bmse000935,1
"InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)",INCHI,na,na,18704,bmse000936,1
"InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)",INCHI,ALATIS,3.003,18704,bmse000936,1
"InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)",INCHI,na,na,18719,bmse000937,1
"InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)",INCHI,ALATIS,3.003,18719,bmse000937,1
"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1",INCHI,na,na,18734,bmse000938,1
"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1",INCHI,ALATIS,3.003,18734,bmse000938,1
"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1",INCHI,na,na,18749,bmse000939,1
"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1",INCHI,ALATIS,3.003,18749,bmse000939,1
"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",INCHI,na,na,18764,bmse000940,1
"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",INCHI,ALATIS,3.003,18764,bmse000940,1
InChI=1S/BH3O3/c2-1(3)4/h2-4H,INCHI,na,na,18779,bmse000941,1
InChI=1S/BH3O3/c2-1(3)4/h2-4H,INCHI,ALATIS,3.003,18779,bmse000941,1
"InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1",INCHI,na,na,18792,bmse000942,1
"InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1",INCHI,ALATIS,3.003,18792,bmse000942,1
"InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)",INCHI,na,na,18812,bmse000943,1
"InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1",INCHI,ALATIS,3.003,18812,bmse000943,1
"InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3",INCHI,na,na,18831,bmse000944,1
"InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3",INCHI,ALATIS,3.003,18831,bmse000944,1
InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,INCHI,na,na,18850,bmse000945,1
InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,INCHI,ALATIS,3.003,18850,bmse000945,1
"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1",INCHI,na,na,18869,bmse000946,1
"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1",INCHI,ALATIS,3.003,18869,bmse000946,1
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",INCHI,na,na,18884,bmse000947,1
"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",INCHI,ALATIS,3.003,18884,bmse000947,1
"InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3",INCHI,na,na,18899,bmse000948,1
"InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3",INCHI,ALATIS,3.003,18899,bmse000948,1
"InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1",INCHI,na,na,18914,bmse000949,1
"InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1",INCHI,ALATIS,3.003,18914,bmse000949,1
"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",INCHI,na,na,18929,bmse000950,1
"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",INCHI,ALATIS,3.003,18929,bmse000950,1
"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",INCHI,na,na,18944,bmse000951,1
"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",INCHI,ALATIS,3.003,18944,bmse000951,1
"InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1",INCHI,na,na,18959,bmse000952,1
"InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1",INCHI,ALATIS,3.003,18959,bmse000952,1
"InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1",INCHI,na,na,18974,bmse000953,1
"InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1",INCHI,ALATIS,3.003,18974,bmse000953,1
"InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1",INCHI,na,na,18989,bmse000954,1
"InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1",INCHI,ALATIS,3.003,18989,bmse000954,1
"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",INCHI,na,na,19003,bmse000955,1
"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",INCHI,ALATIS,3.003,19003,bmse000955,1
"InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1",INCHI,na,na,19017,bmse000956,1
"InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1",INCHI,ALATIS,3.003,19017,bmse000956,1
"InChI=1/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)/f/h7H",INCHI,na,na,19031,bmse000957,1
"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",INCHI,ALATIS,3.003,19031,bmse000957,1
"InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3",INCHI,na,na,19045,bmse000958,1
"InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3",INCHI,ALATIS,3.003,19045,bmse000958,1
"InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1",INCHI,na,na,19059,bmse000959,1
"InChI=1S/C10H19N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6,13-14H,1-4,11-12H2,(H,15,16)(H,17,18)(H,19,20)/t5-,6-/m0/s1",INCHI,ALATIS,3.003,19059,bmse000959,1
"InChI=1S/C8H9BO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5,11-12H,1H3",INCHI,na,na,19073,bmse000960,1
"InChI=1S/C8H9BO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5,11-12H,1H3",INCHI,ALATIS,3.003,19073,bmse000960,1
"InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1",INCHI,na,na,19092,bmse000961,1
"InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1",INCHI,ALATIS,3.003,19092,bmse000961,1
"InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H",INCHI,na,na,19112,bmse000962,1
"InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H",INCHI,ALATIS,3.003,19112,bmse000962,1
"InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m1/s1",INCHI,na,na,19132,bmse000963,1
"InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1",INCHI,ALATIS,3.003,19132,bmse000963,1
"InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+",INCHI,na,na,19151,bmse000964,1
"InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+",INCHI,ALATIS,3.003,19151,bmse000964,1
"InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1",INCHI,na,na,19170,bmse000965,1
"InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m1/s1",INCHI,ALATIS,3.003,19170,bmse000965,1
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",INCHI,na,na,19185,bmse000966,1
"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",INCHI,ALATIS,3.003,19185,bmse000966,1
"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",INCHI,na,na,19200,bmse000967,1
"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",INCHI,ALATIS,3.003,19200,bmse000967,1
"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",INCHI,na,na,19215,bmse000968,1
"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",INCHI,ALATIS,3.003,19215,bmse000968,1
"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",INCHI,na,na,19229,bmse000969,1
"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",INCHI,ALATIS,3.003,19229,bmse000969,1
"InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",INCHI,na,na,19244,bmse000970,1
"InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",INCHI,ALATIS,3.003,19244,bmse000970,1
InChI=1S/C7H16N2O/c8-2-1-3-9-4-6-10-7-5-9/h1-8H2,INCHI,na,na,19265,bmse000971,1
InChI=1S/C7H16N2O/c8-2-1-3-9-4-6-10-7-5-9/h1-8H2,INCHI,ALATIS,3.003,19265,bmse000971,1
"InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3",INCHI,na,na,19285,bmse000972,1
"InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3",INCHI,ALATIS,3.003,19285,bmse000972,1
"InChI=1S/C6H13NO2/c1-2-9-6(8)4-3-5-7/h2-5,7H2,1H3",INCHI,na,na,19306,bmse000973,1
"InChI=1S/C6H13NO2/c1-2-9-6(8)4-3-5-7/h2-5,7H2,1H3",INCHI,ALATIS,3.003,19306,bmse000973,1
"InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3",INCHI,na,na,19326,bmse000974,1
"InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-",INCHI,ALATIS,3.003,19326,bmse000974,1
"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",INCHI,na,na,19348,bmse000975,1
"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",INCHI,ALATIS,3.003,19348,bmse000975,1
"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",INCHI,na,na,19363,bmse000976,1
"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",INCHI,ALATIS,3.003,19363,bmse000976,1
"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",INCHI,na,na,19377,bmse000977,1
"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",INCHI,ALATIS,3.003,19377,bmse000977,1
"InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1",INCHI,na,na,19392,bmse000978,1
"InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1",INCHI,ALATIS,3.003,19392,bmse000978,1
"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1",INCHI,na,na,19407,bmse000979,1
"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1",INCHI,ALATIS,3.003,19407,bmse000979,1
"InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",INCHI,na,na,19422,bmse000980,1
"InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",INCHI,ALATIS,3.003,19422,bmse000980,1
InChI=1S/C7H16N2O/c8-2-1-3-9-4-6-10-7-5-9/h1-8H2,INCHI,na,na,19436,bmse000981,1
InChI=1S/C7H16N2O/c8-2-1-3-9-4-6-10-7-5-9/h1-8H2,INCHI,ALATIS,3.003,19436,bmse000981,1
"InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)",INCHI,na,na,19451,bmse000982,1
"InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1",INCHI,ALATIS,3.003,19451,bmse000982,1
"InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1",INCHI,na,na,19471,bmse000983,1
"InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1",INCHI,ALATIS,3.003,19471,bmse000983,1
"InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)",INCHI,na,na,19490,bmse000984,1
"InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)",INCHI,ALATIS,3.003,19490,bmse000984,1
"InChI=1S/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2",INCHI,na,na,19510,bmse000985,1
"InChI=1S/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2/t15-/m1/s1",INCHI,ALATIS,3.003,19510,bmse000985,1
"InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H",INCHI,na,na,19529,bmse000986,1
"InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H",INCHI,ALATIS,3.003,19529,bmse000986,1
"InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1",INCHI,na,na,19544,bmse000987,1
"InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1",INCHI,ALATIS,3.003,19544,bmse000987,1
"InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,13-14H,4-5H2,1H3",INCHI,na,na,19559,bmse000988,1
"InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,13-14H,4-5H2,1H3",INCHI,ALATIS,3.003,19559,bmse000988,1
"InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,16H,8H2,1-2H3",INCHI,na,na,19578,bmse000989,1
"InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,16H,8H2,1-2H3",INCHI,ALATIS,3.003,19578,bmse000989,1
"InChI=1/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)/f/h7H",INCHI,na,na,19598,bmse000990,1
"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",INCHI,ALATIS,3.003,19598,bmse000990,1
"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",INCHI,na,na,19613,bmse000991,1
"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",INCHI,ALATIS,3.003,19613,bmse000991,1
"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",INCHI,na,na,19627,bmse000992,1
"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",INCHI,ALATIS,3.003,19627,bmse000992,1
"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",INCHI,na,na,19641,bmse000993,1
"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",INCHI,ALATIS,3.003,19641,bmse000993,1
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",INCHI,na,na,19655,bmse000994,1
"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",INCHI,ALATIS,3.003,19655,bmse000994,1
"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",INCHI,na,na,19669,bmse000995,1
"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",INCHI,ALATIS,3.003,19669,bmse000995,1
"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",INCHI,na,na,19683,bmse000996,1
"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",INCHI,ALATIS,3.003,19683,bmse000996,1
"InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3",INCHI,na,na,19697,bmse000997,1
"InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3",INCHI,ALATIS,3.003,19697,bmse000997,1
"InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1",INCHI,na,na,19711,bmse000998,1
"InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1",INCHI,ALATIS,3.003,19711,bmse000998,1
"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",INCHI,na,na,19725,bmse000999,1
"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",INCHI,ALATIS,3.003,19725,bmse000999,1
"InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)",INCHI,na,na,19739,bmse001000,1
"InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1",INCHI,ALATIS,3.003,19739,bmse001000,1
"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",INCHI,na,na,19753,bmse001001,1
"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",INCHI,ALATIS,3.003,19753,bmse001001,1
"InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1",INCHI,na,na,19767,bmse001002,1
"InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1",INCHI,ALATIS,3.003,19767,bmse001002,1
"InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1",INCHI,na,na,19781,bmse001003,1
"InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1",INCHI,ALATIS,3.003,19781,bmse001003,1
"InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)",INCHI,na,na,19795,bmse001004,1
"InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1",INCHI,ALATIS,3.003,19795,bmse001004,1
"InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1",INCHI,na,na,19809,bmse001005,1
"InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1",INCHI,ALATIS,3.003,19809,bmse001005,1
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1",INCHI,na,na,19824,bmse001006,1
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1",INCHI,ALATIS,3.003,19824,bmse001006,1
"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1",INCHI,na,na,19839,bmse001007,1
"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1",INCHI,ALATIS,3.003,19839,bmse001007,1
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1",INCHI,na,na,19854,bmse001008,1
"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1",INCHI,ALATIS,3.003,19854,bmse001008,1
"InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1",INCHI,na,na,19869,bmse001009,1
"InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1",INCHI,ALATIS,3.003,19869,bmse001009,1
"InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,13-14H,4-5H2,1H3",INCHI,na,na,19883,bmse001010,1
"InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,13-14H,4-5H2,1H3",INCHI,ALATIS,3.003,19883,bmse001010,1
"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",INCHI,na,na,19897,bmse001011,1
"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",INCHI,ALATIS,3.003,19897,bmse001011,1
"InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1",INCHI,na,na,19910,bmse001012,1
"InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1",INCHI,ALATIS,3.003,19910,bmse001012,1
"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)",INCHI,na,na,19924,bmse001013,1
"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",INCHI,ALATIS,3.003,19924,bmse001013,1
"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",INCHI,na,na,19938,bmse001014,1
"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",INCHI,ALATIS,3.003,19938,bmse001014,1
"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",INCHI,na,na,19952,bmse001015,1
"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",INCHI,ALATIS,3.003,19952,bmse001015,1
"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",INCHI,na,na,19966,bmse001016,1
"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",INCHI,ALATIS,3.003,19966,bmse001016,1
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",INCHI,na,na,19980,bmse001017,1
"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",INCHI,ALATIS,3.003,19980,bmse001017,1
"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",INCHI,na,na,19994,bmse001018,1
"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",INCHI,ALATIS,3.003,19994,bmse001018,1
"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",INCHI,na,na,20008,bmse001019,1
"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",INCHI,ALATIS,3.003,20008,bmse001019,1
"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",INCHI,na,na,20022,bmse001020,1
"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",INCHI,ALATIS,3.003,20022,bmse001020,1
"InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1",INCHI,na,na,20036,bmse001021,1
"InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1",INCHI,ALATIS,3.003,20036,bmse001021,1
"InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-3,6,8-10,12-13,15-16H,4H2/t6-,8-,9-,10-/m1/s1",INCHI,na,na,20051,bmse001022,1
"InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-3,6,8-10,12-13,15-16H,4H2/t6-,8-,9-,10-/m1/s1",INCHI,ALATIS,3.003,20051,bmse001022,1
"InChI=1S/C6H8O6/c7-1-3-4(12-5(1)9)2(8)6(10)11-3/h1-5,7-9H/t1-,2-,3-,4-,5?/m1/s1",INCHI,na,na,20066,bmse001023,1
"InChI=1S/C6H8O6/c7-1-3-4(12-5(1)9)2(8)6(10)11-3/h1-5,7-9H/t1-,2-,3-,4-,5-/m1/s1",INCHI,ALATIS,3.003,20066,bmse001023,1
"InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)",INCHI,na,na,20096,bmse001025,1
"InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1",INCHI,ALATIS,3.003,20096,bmse001025,1
"InChI=1S/C9H20NO7P/c1-10(2,3)4-5-16-18(13,14)17-7-9(6-11)15-8-12/h8-9,11H,4-7H2,1-3H3/p+1/t9-/m1/s1",INCHI,na,na,20110,bmse001026,1
"InChI=1S/C9H20NO7P/c1-10(2,3)4-5-16-18(13,14)17-7-9(6-11)15-8-12/h8-9,11H,4-7H2,1-3H3/p+1/t9-/m1/s1",INCHI,ALATIS,3.003,20110,bmse001026,1
"InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14+,21-20+/t40-/m1/s1",INCHI,na,na,20123,bmse001027,1
"InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14+,21-20+/t40-/m1/s1",INCHI,ALATIS,3.003,20123,bmse001027,1
"InChI=1S/C78H143O12P/c1-5-9-13-17-21-25-29-33-37-39-43-47-51-55-59-63-67-77(81)89-73(69-85-75(79)65-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3)71-87-91(83,84)88-72-74(70-86-76(80)66-62-58-54-50-46-42-36-32-28-24-20-16-12-8-4)90-78(82)68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2/h21-22,25-26,33-34,37-38,73-74H,5-20,23-24,27-32,35-36,39-72H2,1-4H3,(H,83,84)/b25-21-,26-22-,37-33-,38-34-",INCHI,na,na,20136,bmse001028,1
"InChI=1S/C78H143O12P/c1-5-9-13-17-21-25-29-33-37-39-43-47-51-55-59-63-67-77(81)89-73(69-85-75(79)65-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3)71-87-91(83,84)88-72-74(70-86-76(80)66-62-58-54-50-46-42-36-32-28-24-20-16-12-8-4)90-78(82)68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2/h21-22,25-26,33-34,37-38,73-74H,5-20,23-24,27-32,35-36,39-72H2,1-4H3,(H,83,84)/b25-21-,26-22-,37-33-,38-34-/t73-,74-/m1/s1",INCHI,ALATIS,3.003,20136,bmse001028,1
InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H,INCHI,na,na,20151,bmse001029,1
InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H,INCHI,ALATIS,3.003,20151,bmse001029,1
InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,INCHI,na,na,20164,bmse001030,1
InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,INCHI,ALATIS,3.003,20164,bmse001030,1
"InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)/p-1",INCHI,ALATIS,3.003,20177,bmse001031,1
"InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)/p-1",INCHI,na,na,20177,bmse001031,1
"InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1",INCHI,na,na,20191,bmse001032,1
"InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1",INCHI,ALATIS,3.003,20191,bmse001032,1
CC1=NCCC(C(=O)O)N1,SMILES_CANONICAL,RDKit,2015.09.2,20206,bmse001100,BMET001100
CC1=NCCC(N1)C(=O)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20206,bmse001100,BMET001100
CC1=NCC[C@@H](C(=O)O)N1,SMILES_ISOMERIC,RDKit,2015.09.2,20206,bmse001100,BMET001100
CC1=NCC[C@H](N1)C(=O)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20206,bmse001100,BMET001100
"InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1",INCHI,OpenBabel,2.3.2,20206,bmse001100,BMET001100
"InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1",INCHI,PUBCHEM_IUPAC,na,20206,bmse001100,BMET001100
"InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1",INCHI,RDKit,2015.09.2,20206,bmse001100,BMET001100
OC(=O)C1NC(C)=NCC1,SMILES,RDKit,2015.09.2,20206,bmse001100,BMET001100
OC(=O)[C@@H]1CCN=C(N1)C,SMILES,OpenBabel,2.3.2,20206,bmse001100,BMET001100
OC(=O)[C@@H]1CCN=C(N1)C,SMILES_CANONICAL,OpenBabel,2.3.2,20206,bmse001100,BMET001100
WQXNXVUDBPYKBA-YFKPBYRVSA-N,INCHI_KEY,OpenBabel,2.3.2,20206,bmse001100,BMET001100
WQXNXVUDBPYKBA-YFKPBYRVSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,20206,bmse001100,BMET001100
WQXNXVUDBPYKBA-YFKPBYRVSA-N,INCHI_KEY,RDKit,2015.09.2,20206,bmse001100,BMET001100
"InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1",INCHI,ALATIS,1.0,20206,bmse001100,BMET001100
CC1(C)CC2C=C(C=O)C3(C=O)CC3(C)C2C1,SMILES_CANONICAL,RDKit,2015.09.2,20227,bmse001101,BMET001101
CC1(C)C[C@H]2[C@H](C=C(C=O)[C@]3(C=O)C[C@]23C)C1,SMILES_ISOMERIC,RDKit,2015.09.2,20227,bmse001101,BMET001101
CC1(CC2C=C(C3(CC3(C2C1)C)C=O)C=O)C,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20227,bmse001101,BMET001101
C[C@]12C[C@]1(C(=C[C@H]3[C@@H]2CC(C3)(C)C)C=O)C=O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20227,bmse001101,BMET001101
"InChI=1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1",INCHI,OpenBabel,2.3.2,20227,bmse001101,BMET001101
"InChI=1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1",INCHI,PUBCHEM_IUPAC,na,20227,bmse001101,BMET001101
"InChI=1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1",INCHI,RDKit,2015.09.2,20227,bmse001101,BMET001101
O=CC12C(C)(C3C(CC(C)(C)C3)C=C1C=O)C2,SMILES,RDKit,2015.09.2,20227,bmse001101,BMET001101
O=CC1=C[C@@H]2CC(C[C@@H]2[C@@]2([C@@]1(C=O)C2)C)(C)C,SMILES,OpenBabel,2.3.2,20227,bmse001101,BMET001101
O=CC1=C[C@@H]2CC(C[C@@H]2[C@@]2([C@@]1(C=O)C2)C)(C)C,SMILES_CANONICAL,OpenBabel,2.3.2,20227,bmse001101,BMET001101
PJAAESPGJOSQGZ-DZGBDDFRSA-N,INCHI_KEY,OpenBabel,2.3.2,20227,bmse001101,BMET001101
PJAAESPGJOSQGZ-DZGBDDFRSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,20227,bmse001101,BMET001101
PJAAESPGJOSQGZ-DZGBDDFRSA-N,INCHI_KEY,RDKit,2015.09.2,20227,bmse001101,BMET001101
"InChI=1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1",INCHI,ALATIS,1.0,20227,bmse001101,BMET001101
CCCCCC/C=C\CCCCCCCCCC(=O)O,SMILES,OpenBabel,2.3.2,20248,bmse001102,BMET001102
CCCCCC/C=C\CCCCCCCCCC(=O)O,SMILES_CANONICAL,OpenBabel,2.3.2,20248,bmse001102,BMET001102
CCCCCC/C=C\CCCCCCCCCC(=O)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20248,bmse001102,BMET001102
CCCCCC/C=C\CCCCCCCCCC(=O)O,SMILES_ISOMERIC,RDKit,2015.09.2,20248,bmse001102,BMET001102
CCCCCCC=CCCCCCCCCCC(=O)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20248,bmse001102,BMET001102
CCCCCCC=CCCCCCCCCCC(=O)O,SMILES_CANONICAL,RDKit,2015.09.2,20248,bmse001102,BMET001102
"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7+",INCHI,RDKit,2015.09.2,20248,bmse001102,BMET001102
"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-",INCHI,OpenBabel,2.3.2,20248,bmse001102,BMET001102
"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-",INCHI,PUBCHEM_IUPAC,na,20248,bmse001102,BMET001102
OC(=O)CCCCCCCCCC=CCCCCCC,SMILES,RDKit,2015.09.2,20248,bmse001102,BMET001102
UWHZIFQPPBDJPM-BQYQJAHWSA-N,INCHI_KEY,RDKit,2015.09.2,20248,bmse001102,BMET001102
UWHZIFQPPBDJPM-FPLPWBNLSA-N,INCHI_KEY,OpenBabel,2.3.2,20248,bmse001102,BMET001102
UWHZIFQPPBDJPM-FPLPWBNLSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,20248,bmse001102,BMET001102
"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-",INCHI,ALATIS,1.0,20248,bmse001102,BMET001102
C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20269,bmse001103,BMET001103
C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20269,bmse001103,BMET001103
"InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H",INCHI,OpenBabel,2.3.2,20269,bmse001103,BMET001103
"InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H",INCHI,PUBCHEM_IUPAC,na,20269,bmse001103,BMET001103
"InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H",INCHI,RDKit,2015.09.2,20269,bmse001103,BMET001103
O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,SMILES_CANONICAL,RDKit,2015.09.2,20269,bmse001103,BMET001103
O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,SMILES_ISOMERIC,RDKit,2015.09.2,20269,bmse001103,BMET001103
Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1,SMILES,OpenBabel,2.3.2,20269,bmse001103,BMET001103
Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1,SMILES_CANONICAL,OpenBabel,2.3.2,20269,bmse001103,BMET001103
RTIXKCRFFJGDFG-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,20269,bmse001103,BMET001103
RTIXKCRFFJGDFG-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,20269,bmse001103,BMET001103
RTIXKCRFFJGDFG-UHFFFAOYSA-N,INCHI_KEY,RDKit,2015.09.2,20269,bmse001103,BMET001103
o1c2c(c(=O)cc1-c1ccccc1)c(O)cc(O)c2,SMILES,RDKit,2015.09.2,20269,bmse001103,BMET001103
"InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H",INCHI,ALATIS,1.0,20269,bmse001103,BMET001103
CCCCCOC(=O)C1=CC=CC=C1,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20290,bmse001104,BMET001104
CCCCCOC(=O)C1=CC=CC=C1,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20290,bmse001104,BMET001104
CCCCCOC(=O)c1ccccc1,SMILES,OpenBabel,2.3.2,20290,bmse001104,BMET001104
CCCCCOC(=O)c1ccccc1,SMILES_CANONICAL,OpenBabel,2.3.2,20290,bmse001104,BMET001104
CCCCCOC(=O)c1ccccc1,SMILES_CANONICAL,RDKit,2015.09.2,20290,bmse001104,BMET001104
CCCCCOC(=O)c1ccccc1,SMILES_ISOMERIC,RDKit,2015.09.2,20290,bmse001104,BMET001104
"InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3",INCHI,OpenBabel,2.3.2,20290,bmse001104,BMET001104
"InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3",INCHI,PUBCHEM_IUPAC,na,20290,bmse001104,BMET001104
"InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3",INCHI,RDKit,2015.09.2,20290,bmse001104,BMET001104
O(CCCCC)C(=O)c1ccccc1,SMILES,RDKit,2015.09.2,20290,bmse001104,BMET001104
QKNZNUNCDJZTCH-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,20290,bmse001104,BMET001104
QKNZNUNCDJZTCH-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,20290,bmse001104,BMET001104
QKNZNUNCDJZTCH-UHFFFAOYSA-N,INCHI_KEY,RDKit,2015.09.2,20290,bmse001104,BMET001104
"InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3",INCHI,ALATIS,1.0,20290,bmse001104,BMET001104
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OCC(O)COP(=O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)O)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20311,bmse001105,BMET001105
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,SMILES_ISOMERIC,RDKit,2015.09.2,20311,bmse001105,BMET001105
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COP(=O)(OCC(COP(=O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)O)O)O)COC(=O)CCCCCCC/C=C\CCCCCCCC,SMILES,OpenBabel,2.3.2,20311,bmse001105,BMET001105
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COP(=O)(OCC(COP(=O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)O)O)O)COC(=O)CCCCCCC/C=C\CCCCCCCC,SMILES_CANONICAL,OpenBabel,2.3.2,20311,bmse001105,BMET001105
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)O)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20311,bmse001105,BMET001105
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES_CANONICAL,RDKit,2015.09.2,20311,bmse001105,BMET001105
"InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,75-77,82H,5-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/b37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1",INCHI,OpenBabel,2.3.2,20311,bmse001105,BMET001105
"InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,75-77,82H,5-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/b37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1",INCHI,PUBCHEM_IUPAC,na,20311,bmse001105,BMET001105
"InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,75-77,82H,5-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/b37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1",INCHI,RDKit,2015.09.2,20311,bmse001105,BMET001105
P(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)(OCC(O)COP(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)(O)=O)(O)=O,SMILES,RDKit,2015.09.2,20311,bmse001105,BMET001105
TWHQNHQPSCPQNY-WVRHUKEESA-N,INCHI_KEY,OpenBabel,2.3.2,20311,bmse001105,BMET001105
TWHQNHQPSCPQNY-WVRHUKEESA-N,INCHI_KEY,PUBCHEM_IUPAC,na,20311,bmse001105,BMET001105
TWHQNHQPSCPQNY-WVRHUKEESA-N,INCHI_KEY,RDKit,2015.09.2,20311,bmse001105,BMET001105
"InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,75-77,82H,5-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/b37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1",INCHI,ALATIS,1.0,20311,bmse001105,BMET001105
C1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8)C=C4)C9=CC=CC=C9)[N-]3.[Zn+2],SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20332,bmse001106,BMET001106
C1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8)C=C4)C9=CC=CC=C9)[N-]3.[Zn+2],SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20332,bmse001106,BMET001106
InChI=1S/C44H28N4.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2,INCHI,PUBCHEM_IUPAC,na,20332,bmse001106,BMET001106
"InChI=1S/C44H28N4.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;",INCHI,OpenBabel,2.3.2,20332,bmse001106,BMET001106
"InChI=1S/C44H28N4.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;",INCHI,RDKit,2015.09.2,20332,bmse001106,BMET001106
XPVVGUHKLPZAEN-DAJBKUBHSA-N,INCHI_KEY,OpenBabel,2.3.2,20332,bmse001106,BMET001106
XPVVGUHKLPZAEN-DAJBKUBHSA-N,INCHI_KEY,RDKit,2015.09.2,20332,bmse001106,BMET001106
XPVVGUHKLPZAEN-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,20332,bmse001106,BMET001106
[Zn+2].[n-]1c2c(-c3ccccc3)c3nc(c(-c4ccccc4)c4[n-]c(c(-c5ccccc5)c5nc(c(-c6ccccc6)c1cc2)cc5)cc4)cc3,SMILES,RDKit,2015.09.2,20332,bmse001106,BMET001106
[Zn+2].c1ccc(-c2c3ccc(n3)c(-c3ccccc3)c3ccc([n-]3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc2[n-]3)cc1,SMILES_CANONICAL,RDKit,2015.09.2,20332,bmse001106,BMET001106
[Zn+2].c1ccc(-c2c3ccc(n3)c(-c3ccccc3)c3ccc([n-]3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc2[n-]3)cc1,SMILES_ISOMERIC,RDKit,2015.09.2,20332,bmse001106,BMET001106
c1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[n-]c1cc4)/c1ccccc1)/C=C3)\c1ccccc1)/[n-]2)/c1ccccc1.[Zn+2],SMILES,OpenBabel,2.3.2,20332,bmse001106,BMET001106
c1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[n-]c1cc4)/c1ccccc1)/C=C3)\c1ccccc1)/[n-]2)/c1ccccc1.[Zn+2],SMILES_CANONICAL,OpenBabel,2.3.2,20332,bmse001106,BMET001106
"InChI=1S/C44H28N4.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;",INCHI,ALATIS,1.0,20332,bmse001106,BMET001106
BSNJSZUDOMPYIR-QCSSKNIESA-M,INCHI_KEY,OpenBabel,2.3.2,20353,bmse001107,BMET001107
BSNJSZUDOMPYIR-QCSSKNIESA-M,INCHI_KEY,PUBCHEM_IUPAC,na,20353,bmse001107,BMET001107
BSNJSZUDOMPYIR-QCSSKNIESA-M,INCHI_KEY,RDKit,2015.09.2,20353,bmse001107,BMET001107
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OC1C(O)C(O)C(O)[C@@H](O)C1O,SMILES_ISOMERIC,RDKit,2015.09.2,20353,bmse001107,BMET001107
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OC1C(O)C(O)C(O)C(O)C1O,SMILES_CANONICAL,RDKit,2015.09.2,20353,bmse001107,BMET001107
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCC=CCCCCC,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20353,bmse001107,BMET001107
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OC1C([C@@H](C(C(C1O)O)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20353,bmse001107,BMET001107
CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OC1C(O)C(O)C([C@H](C1O)O)O)[O-],SMILES,OpenBabel,2.3.2,20353,bmse001107,BMET001107
CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OC1C(O)C(O)C([C@H](C1O)O)O)[O-],SMILES_CANONICAL,OpenBabel,2.3.2,20353,bmse001107,BMET001107
"InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38-43,46-50H,3-10,12,14-16,19-34H2,1-2H3,(H,51,52)/p-1/b13-11-,18-17-/t35?,38?,39-,40?,41?,42?,43?/m1/s1",INCHI,OpenBabel,2.3.2,20353,bmse001107,BMET001107
"InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38-43,46-50H,3-10,12,14-16,19-34H2,1-2H3,(H,51,52)/p-1/b13-11-,18-17-/t35?,38?,39-,40?,41?,42?,43?/m1/s1",INCHI,PUBCHEM_IUPAC,na,20353,bmse001107,BMET001107
"InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38-43,46-50H,3-10,12,14-16,19-34H2,1-2H3,(H,51,52)/p-1/b13-11-,18-17-/t35?,38?,39-,40?,41?,42?,43?/m1/s1",INCHI,RDKit,2015.09.2,20353,bmse001107,BMET001107
P(OC1C(O)C(O)C(O)C(O)C1O)(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCC)([O-])=O,SMILES,RDKit,2015.09.2,20353,bmse001107,BMET001107
CC(=C)[C@@H]1CCC2=CCC[C@H]([C@@]2(C1)C)C,SMILES_CANONICAL,OpenBabel,2.3.2,20437,bmse001111,BMET001111
CC1CCC=C2C1(CC(CC2)C(=C)C)C,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20437,bmse001111,BMET001111
"InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38-43,46-50H,3-10,12,14-16,19-34H2,1-2H3,(H,51,52)/p-1/b13-11-,18-17-/t35-,38-,39-,40+,41+,42+,43-/m0/s1",INCHI,ALATIS,1.0,20353,bmse001107,BMET001107
CCCCCCCCC=O,SMILES,OpenBabel,2.3.2,20374,bmse001108,BMET001108
CCCCCCCCC=O,SMILES_CANONICAL,OpenBabel,2.3.2,20374,bmse001108,BMET001108
CCCCCCCCC=O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20374,bmse001108,BMET001108
CCCCCCCCC=O,SMILES_CANONICAL,RDKit,2015.09.2,20374,bmse001108,BMET001108
CCCCCCCCC=O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20374,bmse001108,BMET001108
CCCCCCCCC=O,SMILES_ISOMERIC,RDKit,2015.09.2,20374,bmse001108,BMET001108
GYHFUZHODSMOHU-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,20374,bmse001108,BMET001108
GYHFUZHODSMOHU-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,20374,bmse001108,BMET001108
GYHFUZHODSMOHU-UHFFFAOYSA-N,INCHI_KEY,RDKit,2015.09.2,20374,bmse001108,BMET001108
"InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3",INCHI,OpenBabel,2.3.2,20374,bmse001108,BMET001108
"InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3",INCHI,PUBCHEM_IUPAC,na,20374,bmse001108,BMET001108
"InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3",INCHI,RDKit,2015.09.2,20374,bmse001108,BMET001108
O=CCCCCCCCC,SMILES,RDKit,2015.09.2,20374,bmse001108,BMET001108
"InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3",INCHI,ALATIS,1.0,20374,bmse001108,BMET001108
CCCCCCCCCCCCC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC,SMILES_ISOMERIC,RDKit,2015.09.2,20395,bmse001109,BMET001109
CCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC,SMILES_CANONICAL,RDKit,2015.09.2,20395,bmse001109,BMET001109
CCCCCCCCCCCCCCCC(=O)NC(C(/C=C/CCCCCCCCCCCCC)O)COP(=O)(OCC[N+](C)(C)C)[O-],SMILES,OpenBabel,2.3.2,20395,bmse001109,BMET001109
CCCCCCCCCCCCCCCC(=O)NC(C(/C=C/CCCCCCCCCCCCC)O)COP(=O)(OCC[N+](C)(C)C)[O-],SMILES_CANONICAL,OpenBabel,2.3.2,20395,bmse001109,BMET001109
CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(/C=C/CCCCCCCCCCCCC)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20395,bmse001109,BMET001109
CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(C=CCCCCCCCCCCCCC)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20395,bmse001109,BMET001109
"InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+",INCHI,OpenBabel,2.3.2,20395,bmse001109,BMET001109
"InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+",INCHI,PUBCHEM_IUPAC,na,20395,bmse001109,BMET001109
"InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+",INCHI,RDKit,2015.09.2,20395,bmse001109,BMET001109
P(OCC[N+](C)(C)C)(OCC(NC(=O)CCCCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)([O-])=O,SMILES,RDKit,2015.09.2,20395,bmse001109,BMET001109
RWKUXQNLWDTSLO-NHQGMKOOSA-N,INCHI_KEY,OpenBabel,2.3.2,20395,bmse001109,BMET001109
RWKUXQNLWDTSLO-NHQGMKOOSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,20395,bmse001109,BMET001109
RWKUXQNLWDTSLO-NHQGMKOOSA-N,INCHI_KEY,RDKit,2015.09.2,20395,bmse001109,BMET001109
"InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m1/s1",INCHI,ALATIS,1.0,20395,bmse001109,BMET001109
AAYACJGHNRIFCT-LOISZIMTSA-M,INCHI_KEY,OpenBabel,2.3.2,20416,bmse001110,BMET001110
AAYACJGHNRIFCT-LOISZIMTSA-M,INCHI_KEY,PUBCHEM_IUPAC,na,20416,bmse001110,BMET001110
AAYACJGHNRIFCT-LOISZIMTSA-M,INCHI_KEY,RDKit,2015.09.2,20416,bmse001110,BMET001110
CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.[Na+],SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20416,bmse001110,BMET001110
CC(CCC(=O)NCC(=O)[O-])C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C.[Na+],SMILES_CANONICAL,RDKit,2015.09.2,20416,bmse001110,BMET001110
C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CCC3[C@H]2[C@@H](C[C@H]4C3(CC[C@H](C4)O)C)O)C.[Na+],SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20416,bmse001110,BMET001110
C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3C(CC[C@@]21C)C1(C)CC[C@@H](O)C[C@H]1C[C@H]3O.[Na+],SMILES_ISOMERIC,RDKit,2015.09.2,20416,bmse001110,BMET001110
"InChI=1S/C26H43NO5.Na/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29;/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);/q;+1/p-1/t15-,16+,17-,18-,19+,20?,21-,24+,25?,26-;/m1./s1",INCHI,OpenBabel,2.3.2,20416,bmse001110,BMET001110
"InChI=1S/C26H43NO5.Na/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29;/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);/q;+1/p-1/t15-,16+,17-,18-,19+,20?,21-,24+,25?,26-;/m1./s1",INCHI,PUBCHEM_IUPAC,na,20416,bmse001110,BMET001110
"InChI=1S/C26H43NO5.Na/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29;/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);/q;+1/p-1/t15-,16+,17-,18-,19+,20?,21-,24+,25?,26-;/m1./s1",INCHI,RDKit,2015.09.2,20416,bmse001110,BMET001110
O[C@@H]1CCC2([C@@H](C1)C[C@H]([C@@H]1C2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCC(=O)[O-])C)C)O)C.[Na+],SMILES,OpenBabel,2.3.2,20416,bmse001110,BMET001110
O[C@@H]1CCC2([C@@H](C1)C[C@H]([C@@H]1C2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCC(=O)[O-])C)C)O)C.[Na+],SMILES_CANONICAL,OpenBabel,2.3.2,20416,bmse001110,BMET001110
[Na+].OC1C2C3C(C)(C(C(CCC(=O)NCC([O-])=O)C)CC3)CCC2C2(C)C(C1)CC(O)CC2,SMILES,RDKit,2015.09.2,20416,bmse001110,BMET001110
"InChI=1S/C26H43NO5.Na/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29;/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);/q;+1/p-1/t15-,16+,17-,18-,19+,20-,21-,24+,25-,26-;/m1./s1",INCHI,ALATIS,1.0,20416,bmse001110,BMET001110
C12(C)C(C)CCC=C1CCC(C(C)=C)C2,SMILES,RDKit,2015.09.2,20437,bmse001111,BMET001111
C=C(C)C1CCC2=CCCC(C)C2(C)C1,SMILES_CANONICAL,RDKit,2015.09.2,20437,bmse001111,BMET001111
C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1,SMILES_ISOMERIC,RDKit,2015.09.2,20437,bmse001111,BMET001111
CC(=C)[C@@H]1CCC2=CCC[C@H]([C@@]2(C1)C)C,SMILES,OpenBabel,2.3.2,20437,bmse001111,BMET001111
C[C@@H]1CCC=C2[C@]1(C[C@@H](CC2)C(=C)C)C,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20437,bmse001111,BMET001111
"InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1",INCHI,OpenBabel,2.3.2,20437,bmse001111,BMET001111
"InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1",INCHI,PUBCHEM_IUPAC,na,20437,bmse001111,BMET001111
"InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1",INCHI,RDKit,2015.09.2,20437,bmse001111,BMET001111
QEBNYNLSCGVZOH-NFAWXSAZSA-N,INCHI_KEY,OpenBabel,2.3.2,20437,bmse001111,BMET001111
QEBNYNLSCGVZOH-NFAWXSAZSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,20437,bmse001111,BMET001111
QEBNYNLSCGVZOH-NFAWXSAZSA-N,INCHI_KEY,RDKit,2015.09.2,20437,bmse001111,BMET001111
"InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1",INCHI,ALATIS,1.0,20437,bmse001111,BMET001111
C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)CO)O)O)O)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20458,bmse001112,BMET001112
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20458,bmse001112,BMET001112
"InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1",INCHI,OpenBabel,2.3.2,20458,bmse001112,BMET001112
"InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1",INCHI,PUBCHEM_IUPAC,na,20458,bmse001112,BMET001112
"InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1",INCHI,RDKit,2015.09.2,20458,bmse001112,BMET001112
O1C(OC2OC(CO)C(O)C(O)C2O)(COC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1CO,SMILES,RDKit,2015.09.2,20458,bmse001112,BMET001112
OCC1OC(OC2(COC3(CO)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,SMILES_CANONICAL,RDKit,2015.09.2,20458,bmse001112,BMET001112
OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO[C@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O,SMILES,OpenBabel,2.3.2,20458,bmse001112,BMET001112
OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO[C@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O,SMILES_CANONICAL,OpenBabel,2.3.2,20458,bmse001112,BMET001112
OC[C@H]1O[C@H](O[C@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES_ISOMERIC,RDKit,2015.09.2,20458,bmse001112,BMET001112
VAWYEUIPHLMNNF-OESPXIITSA-N,INCHI_KEY,OpenBabel,2.3.2,20458,bmse001112,BMET001112
VAWYEUIPHLMNNF-OESPXIITSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,20458,bmse001112,BMET001112
VAWYEUIPHLMNNF-OESPXIITSA-N,INCHI_KEY,RDKit,2015.09.2,20458,bmse001112,BMET001112
"InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1",INCHI,ALATIS,1.0,20458,bmse001112,BMET001112
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)CO,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20479,bmse001113,BMET001113
CC1CCC2(CO)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C,SMILES_CANONICAL,RDKit,2015.09.2,20479,bmse001113,BMET001113
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)CO,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20479,bmse001113,BMET001113
C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC[C@H]1C,SMILES_ISOMERIC,RDKit,2015.09.2,20479,bmse001113,BMET001113
"InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1",INCHI,OpenBabel,2.3.2,20479,bmse001113,BMET001113
"InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1",INCHI,PUBCHEM_IUPAC,na,20479,bmse001113,BMET001113
"InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1",INCHI,RDKit,2015.09.2,20479,bmse001113,BMET001113
OC1C(C)(C)C2C(C)(C3C(C)(C4(C)C(=CC3)C3C(CO)(CC4)CCC(C)C3C)CC2)CC1,SMILES,RDKit,2015.09.2,20479,bmse001113,BMET001113
OC[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C,SMILES,OpenBabel,2.3.2,20479,bmse001113,BMET001113
OC[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C,SMILES_CANONICAL,OpenBabel,2.3.2,20479,bmse001113,BMET001113
XUARCIYIVXVTAE-ZAPOICBTSA-N,INCHI_KEY,OpenBabel,2.3.2,20479,bmse001113,BMET001113
XUARCIYIVXVTAE-ZAPOICBTSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,20479,bmse001113,BMET001113
XUARCIYIVXVTAE-ZAPOICBTSA-N,INCHI_KEY,RDKit,2015.09.2,20479,bmse001113,BMET001113
"InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1",INCHI,ALATIS,1.0,20479,bmse001113,BMET001113
C1=CC=C2C(=C1)C(=CN2)/C=C/C(=O)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20500,bmse001114,BMET001114
C1=CC=C2C(=C1)C(=CN2)C=CC(=O)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20500,bmse001114,BMET001114
"InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+",INCHI,OpenBabel,2.3.2,20500,bmse001114,BMET001114
"InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+",INCHI,PUBCHEM_IUPAC,na,20500,bmse001114,BMET001114
"InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5-",INCHI,RDKit,2015.09.2,20500,bmse001114,BMET001114
O=C(O)/C=C/c1c[nH]c2ccccc12,SMILES_ISOMERIC,RDKit,2015.09.2,20500,bmse001114,BMET001114
O=C(O)C=Cc1c[nH]c2ccccc12,SMILES_CANONICAL,RDKit,2015.09.2,20500,bmse001114,BMET001114
OC(=O)/C=C/c1c[nH]c2c1cccc2,SMILES,OpenBabel,2.3.2,20500,bmse001114,BMET001114
OC(=O)/C=C/c1c[nH]c2c1cccc2,SMILES_CANONICAL,OpenBabel,2.3.2,20500,bmse001114,BMET001114
OC(=O)C=Cc1c2c([nH]c1)cccc2,SMILES,RDKit,2015.09.2,20500,bmse001114,BMET001114
PLVPPLCLBIEYEA-AATRIKPKSA-N,INCHI_KEY,OpenBabel,2.3.2,20500,bmse001114,BMET001114
PLVPPLCLBIEYEA-AATRIKPKSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,20500,bmse001114,BMET001114
PLVPPLCLBIEYEA-WAYWQWQTSA-N,INCHI_KEY,RDKit,2015.09.2,20500,bmse001114,BMET001114
"InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+",INCHI,ALATIS,1.0,20500,bmse001114,BMET001114
CCCCCC(=O)OC(COP(=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCC,SMILES,OpenBabel,2.3.2,20520,bmse001115,BMET001115
CCCCCC(=O)OC(COP(=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCC,SMILES_CANONICAL,OpenBabel,2.3.2,20520,bmse001115,BMET001115
CCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20520,bmse001115,BMET001115
CCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC,SMILES_CANONICAL,RDKit,2015.09.2,20520,bmse001115,BMET001115
CCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20520,bmse001115,BMET001115
CCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC,SMILES_ISOMERIC,RDKit,2015.09.2,20520,bmse001115,BMET001115
DVZARZBAWHITHR-UHFFFAOYSA-O,INCHI_KEY,OpenBabel,2.3.2,20520,bmse001115,BMET001115
DVZARZBAWHITHR-UHFFFAOYSA-O,INCHI_KEY,PUBCHEM_IUPAC,na,20520,bmse001115,BMET001115
DVZARZBAWHITHR-UHFFFAOYSA-O,INCHI_KEY,RDKit,2015.09.2,20520,bmse001115,BMET001115
"InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/p+1",INCHI,OpenBabel,2.3.2,20520,bmse001115,BMET001115
"InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/p+1",INCHI,PUBCHEM_IUPAC,na,20520,bmse001115,BMET001115
"InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/p+1",INCHI,RDKit,2015.09.2,20520,bmse001115,BMET001115
P(OCC[N+](C)(C)C)(OCC(OC(=O)CCCCC)COC(=O)CCCCC)(O)=O,SMILES,RDKit,2015.09.2,20520,bmse001115,BMET001115
"InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/p+1/t18-/m0/s1",INCHI,ALATIS,1.0,20520,bmse001115,BMET001115
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCCCC1C2C(CS1)NC(=O)N2)OC(=O)CCCCCCCCCCCCCCC.[Na+],SMILES,RDKit,2015.09.2,20541,bmse001116,BMET001116
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCCCC1SCC2NC(=O)NC21)OC(=O)CCCCCCCCCCCCCCC.[Na+],SMILES_CANONICAL,RDKit,2015.09.2,20541,bmse001116,BMET001116
CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)[O-].[Na+],SMILES,OpenBabel,2.3.2,20541,bmse001116,BMET001116
CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)[O-].[Na+],SMILES_CANONICAL,OpenBabel,2.3.2,20541,bmse001116,BMET001116
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)OC(=O)CCCCCCCCCCCCCCC.[Na+],SMILES_ISOMERIC,RDKit,2015.09.2,20541,bmse001116,BMET001116
"InChI=1S/C47H88N3O10PS.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-44(52)57-37-40(60-45(53)34-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-59-61(55,56)58-36-35-48-43(51)32-30-29-31-42-46-41(39-62-42)49-47(54)50-46;/h40-42,46H,3-39H2,1-2H3,(H,48,51)(H,55,56)(H2,49,50,54);/q;+1/p-1/t40-,41+,42+,46+;/m1./s1",INCHI,OpenBabel,2.3.2,20541,bmse001116,BMET001116
"InChI=1S/C47H88N3O10PS.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-44(52)57-37-40(60-45(53)34-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-59-61(55,56)58-36-35-48-43(51)32-30-29-31-42-46-41(39-62-42)49-47(54)50-46;/h40-42,46H,3-39H2,1-2H3,(H,48,51)(H,55,56)(H2,49,50,54);/q;+1/p-1/t40-,41+,42+,46+;/m1./s1",INCHI,RDKit,2015.09.2,20541,bmse001116,BMET001116
ZBLHTNMJPDLJFU-DISIHPEUSA-M,INCHI_KEY,OpenBabel,2.3.2,20541,bmse001116,BMET001116
ZBLHTNMJPDLJFU-DISIHPEUSA-M,INCHI_KEY,RDKit,2015.09.2,20541,bmse001116,BMET001116
"InChI=1S/C47H88N3O10PS.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-44(52)57-37-40(60-45(53)34-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-59-61(55,56)58-36-35-48-43(51)32-30-29-31-42-46-41(39-62-42)49-47(54)50-46;/h40-42,46H,3-39H2,1-2H3,(H,48,51)(H,55,56)(H2,49,50,54);/q;+1/p-1/t40-,41+,42+,46+;/m1./s1",INCHI,ALATIS,1.0,20541,bmse001116,BMET001116
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCC(=O)O)OC(=O)CCCCCCCCCCCCCCC.[Na+],SMILES,RDKit,2015.09.2,20562,bmse001117,BMET001117
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCC(=O)O)OC(=O)CCCCCCCCCCCCCCC.[Na+],SMILES_CANONICAL,RDKit,2015.09.2,20562,bmse001117,BMET001117
CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCNC(=O)CCC(=O)O)[O-].[Na+],SMILES,OpenBabel,2.3.2,20562,bmse001117,BMET001117
CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCNC(=O)CCC(=O)O)[O-].[Na+],SMILES_CANONICAL,OpenBabel,2.3.2,20562,bmse001117,BMET001117
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCC(=O)O)OC(=O)CCCCCCCCCCCCCCC.[Na+],SMILES_ISOMERIC,RDKit,2015.09.2,20562,bmse001117,BMET001117
CSBBOJBLMMDIFP-GKEJWYBXSA-M,INCHI_KEY,OpenBabel,2.3.2,20562,bmse001117,BMET001117
CSBBOJBLMMDIFP-GKEJWYBXSA-M,INCHI_KEY,RDKit,2015.09.2,20562,bmse001117,BMET001117
"InChI=1S/C41H78NO11P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(46)50-35-37(36-52-54(48,49)51-34-33-42-38(43)31-32-39(44)45)53-41(47)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h37H,3-36H2,1-2H3,(H,42,43)(H,44,45)(H,48,49);/q;+1/p-1/t37-;/m1./s1",INCHI,OpenBabel,2.3.2,20562,bmse001117,BMET001117
"InChI=1S/C41H78NO11P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(46)50-35-37(36-52-54(48,49)51-34-33-42-38(43)31-32-39(44)45)53-41(47)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h37H,3-36H2,1-2H3,(H,42,43)(H,44,45)(H,48,49);/q;+1/p-1/t37-;/m1./s1",INCHI,RDKit,2015.09.2,20562,bmse001117,BMET001117
"InChI=1S/C41H78NO11P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(46)50-35-37(36-52-54(48,49)51-34-33-42-38(43)31-32-39(44)45)53-41(47)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h37H,3-36H2,1-2H3,(H,42,43)(H,44,45)(H,48,49);/q;+1/p-1/t37-;/m1./s1",INCHI,ALATIS,1,20562,bmse001117,BMET001117
C12CCC3C4CCC(=O)C4(C)CCC3C1(C)CCC(OS(=O)(=O)[O-])C2.[Na+],SMILES,RDKit,2015.09.2,20583,bmse001118,BMET001118
CC12CCC3C(CCC4CC(OS(=O)(=O)[O-])CCC43C)C1CCC2=O.[Na+],SMILES_CANONICAL,RDKit,2015.09.2,20583,bmse001118,BMET001118
CZADSKBJSXZLIB-DXUXAWASSA-M,INCHI_KEY,OpenBabel,2.3.2,20583,bmse001118,BMET001118
CZADSKBJSXZLIB-DXUXAWASSA-M,INCHI_KEY,RDKit,2015.09.2,20583,bmse001118,BMET001118
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]34C)[C@@H]1CCC2=O.[Na+],SMILES_ISOMERIC,RDKit,2015.09.2,20583,bmse001118,BMET001118
"InChI=1S/C19H30O5S.Na/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;/h12-16H,3-11H2,1-2H3,(H,21,22,23);/q;+1/p-1/t12-,13-,14+,15+,16+,18+,19+;/m1./s1",INCHI,OpenBabel,2.3.2,20583,bmse001118,BMET001118
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O,SMILES_ISOMERIC,RDKit,2015.09.2,20667,bmse001122,BMET001122
"InChI=1S/C19H30O5S.Na/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;/h12-16H,3-11H2,1-2H3,(H,21,22,23);/q;+1/p-1/t12-,13-,14+,15+,16+,18+,19+;/m1./s1",INCHI,RDKit,2015.09.2,20583,bmse001118,BMET001118
"InChI=1S/C19H30O5S.Na/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;/h12-16H,3-11H2,1-2H3,(H,21,22,23);/q;+1/p-1/t12-,13-,14+,15+,16+,18+,19+;/m1./s1",INCHI,ALATIS,1,20583,bmse001118,BMET001118
O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)OS(=O)(=O)[O-].[Na+],SMILES,OpenBabel,2.3.2,20583,bmse001118,BMET001118
O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)OS(=O)(=O)[O-].[Na+],SMILES_CANONICAL,OpenBabel,2.3.2,20583,bmse001118,BMET001118
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,SMILES_ISOMERIC,RDKit,2015.09.2,20604,bmse001119,BMET001119
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,SMILES_CANONICAL,RDKit,2015.09.2,20604,bmse001119,BMET001119
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20604,bmse001119,BMET001119
CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-],SMILES,OpenBabel,2.3.2,20604,bmse001119,BMET001119
CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-],SMILES_CANONICAL,OpenBabel,2.3.2,20604,bmse001119,BMET001119
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20604,bmse001119,BMET001119
"InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20+/t40-/m1/s1",INCHI,RDKit,2015.09.2,20604,bmse001119,BMET001119
"InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1",INCHI,OpenBabel,2.3.2,20604,bmse001119,BMET001119
"InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1",INCHI,PUBCHEM_IUPAC,na,20604,bmse001119,BMET001119
P(OCC[N+](C)(C)C)(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)([O-])=O,SMILES,RDKit,2015.09.2,20604,bmse001119,BMET001119
WTJKGGKOPKCXLL-RYDYYDTQSA-N,INCHI_KEY,RDKit,2015.09.2,20604,bmse001119,BMET001119
WTJKGGKOPKCXLL-VYOBOKEXSA-N,INCHI_KEY,OpenBabel,2.3.2,20604,bmse001119,BMET001119
WTJKGGKOPKCXLL-VYOBOKEXSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,20604,bmse001119,BMET001119
"InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1",INCHI,ALATIS,1.0,20604,bmse001119,BMET001119
CCCCC/C=C\C=C\CCCCCCCCC(=O)OC,SMILES,OpenBabel,2.3.2,20625,bmse001120,BMET001120
CCCCC/C=C\C=C\CCCCCCCCC(=O)OC,SMILES_CANONICAL,OpenBabel,2.3.2,20625,bmse001120,BMET001120
CCCCC/C=C\C=C\CCCCCCCCC(=O)OC,SMILES_ISOMERIC,RDKit,2015.09.2,20625,bmse001120,BMET001120
CCCCCC=CC=CCCCCCCCCC(=O)OC,SMILES,RDKit,2015.09.2,20625,bmse001120,BMET001120
CCCCCC=CC=CCCCCCCCCC(=O)OC,SMILES_CANONICAL,RDKit,2015.09.2,20625,bmse001120,BMET001120
"InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-10H,3-6,11-18H2,1-2H3/b8-7-,10-9+",INCHI,OpenBabel,2.3.2,20625,bmse001120,BMET001120
"InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-10H,3-6,11-18H2,1-2H3/b8-7-,10-9-",INCHI,RDKit,2015.09.2,20625,bmse001120,BMET001120
KMXSXYSNZMSDFK-QRLRYFCNSA-N,INCHI_KEY,RDKit,2015.09.2,20625,bmse001120,BMET001120
KMXSXYSNZMSDFK-UQGDGPGGSA-N,INCHI_KEY,OpenBabel,2.3.2,20625,bmse001120,BMET001120
"InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-10H,3-6,11-18H2,1-2H3/b8-7-,10-9+",INCHI,ALATIS,1.0,20625,bmse001120,BMET001120
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20646,bmse001121,BMET001121
C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20646,bmse001121,BMET001121
FTVWIRXFELQLPI-ZDUSSCGKSA-N,INCHI_KEY,OpenBabel,2.3.2,20646,bmse001121,BMET001121
FTVWIRXFELQLPI-ZDUSSCGKSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,20646,bmse001121,BMET001121
FTVWIRXFELQLPI-ZDUSSCGKSA-N,INCHI_KEY,RDKit,2015.09.2,20646,bmse001121,BMET001121
"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1",INCHI,OpenBabel,2.3.2,20646,bmse001121,BMET001121
"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1",INCHI,PUBCHEM_IUPAC,na,20646,bmse001121,BMET001121
"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1",INCHI,RDKit,2015.09.2,20646,bmse001121,BMET001121
O1C(c2ccc(O)cc2)CC(=O)c2c1cc(O)cc2O,SMILES,RDKit,2015.09.2,20646,bmse001121,BMET001121
O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21,SMILES_CANONICAL,RDKit,2015.09.2,20646,bmse001121,BMET001121
O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,SMILES_ISOMERIC,RDKit,2015.09.2,20646,bmse001121,BMET001121
Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O,SMILES,OpenBabel,2.3.2,20646,bmse001121,BMET001121
Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O,SMILES_CANONICAL,OpenBabel,2.3.2,20646,bmse001121,BMET001121
"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1",INCHI,ALATIS,1.0,20646,bmse001121,BMET001121
C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20667,bmse001122,BMET001122
C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20667,bmse001122,BMET001122
"InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2",INCHI,OpenBabel,2.3.2,20667,bmse001122,BMET001122
"InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2",INCHI,PUBCHEM_IUPAC,na,20667,bmse001122,BMET001122
"InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2",INCHI,RDKit,2015.09.2,20667,bmse001122,BMET001122
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O,SMILES,RDKit,2015.09.2,20667,bmse001122,BMET001122
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O,SMILES_CANONICAL,RDKit,2015.09.2,20667,bmse001122,BMET001122
Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O,SMILES,OpenBabel,2.3.2,20667,bmse001122,BMET001122
Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O,SMILES_CANONICAL,OpenBabel,2.3.2,20667,bmse001122,BMET001122
VGEREEWJJVICBM-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,20667,bmse001122,BMET001122
VGEREEWJJVICBM-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,20667,bmse001122,BMET001122
VGEREEWJJVICBM-UHFFFAOYSA-N,INCHI_KEY,RDKit,2015.09.2,20667,bmse001122,BMET001122
"InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2",INCHI,ALATIS,1.0,20667,bmse001122,BMET001122
BOTWFXYSPFMFNR-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,20688,bmse001123,BMET001123
BOTWFXYSPFMFNR-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,20688,bmse001123,BMET001123
BOTWFXYSPFMFNR-UHFFFAOYSA-N,INCHI_KEY,RDKit,2015.09.2,20688,bmse001123,BMET001123
CC(=CCO)CCCC(C)CCCC(C)CCCC(C)C,SMILES_CANONICAL,RDKit,2015.09.2,20688,bmse001123,BMET001123
CC(=CCO)CCCC(C)CCCC(C)CCCC(C)C,SMILES_ISOMERIC,RDKit,2015.09.2,20688,bmse001123,BMET001123
CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20688,bmse001123,BMET001123
CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20688,bmse001123,BMET001123
"InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3",INCHI,OpenBabel,2.3.2,20688,bmse001123,BMET001123
"InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3",INCHI,PUBCHEM_IUPAC,na,20688,bmse001123,BMET001123
"InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3",INCHI,RDKit,2015.09.2,20688,bmse001123,BMET001123
"InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/t18-,19+/m1/s1",INCHI,ALATIS,1,20688,bmse001123,BMET001123
OC/C=C(/CCCC(CCCC(CCCC(C)C)C)C)\C,SMILES,OpenBabel,2.3.2,20688,bmse001123,BMET001123
OC/C=C(/CCCC(CCCC(CCCC(C)C)C)C)\C,SMILES_CANONICAL,OpenBabel,2.3.2,20688,bmse001123,BMET001123
OCC=C(CCCC(CCCC(CCCC(C)C)C)C)C,SMILES,RDKit,2015.09.2,20688,bmse001123,BMET001123
"InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H",INCHI,OpenBabel,2.3.2,20708,bmse001124,BMET001124
"InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H",INCHI,RDKit,2015.09.2,20708,bmse001124,BMET001124
KZNIFHPLKGYRTM-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,20708,bmse001124,BMET001124
KZNIFHPLKGYRTM-UHFFFAOYSA-N,INCHI_KEY,RDKit,2015.09.2,20708,bmse001124,BMET001124
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,SMILES_CANONICAL,RDKit,2015.09.2,20708,bmse001124,BMET001124
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,SMILES_ISOMERIC,RDKit,2015.09.2,20708,bmse001124,BMET001124
Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O,SMILES,OpenBabel,2.3.2,20708,bmse001124,BMET001124
Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O,SMILES_CANONICAL,OpenBabel,2.3.2,20708,bmse001124,BMET001124
o1c2c(c(=O)cc1-c1ccc(O)cc1)c(O)cc(O)c2,SMILES,RDKit,2015.09.2,20708,bmse001124,BMET001124
"InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H",INCHI,ALATIS,1.0,20708,bmse001124,BMET001124
CC(=CCC/C(=C/CO)/C)C,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20729,bmse001125,BMET001125
CC(=CCCC(=CCO)C)C,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20729,bmse001125,BMET001125
CC(C)=CCC/C(C)=C/CO,SMILES_ISOMERIC,RDKit,2015.09.2,20729,bmse001125,BMET001125
CC(C)=CCCC(C)=CCO,SMILES_CANONICAL,RDKit,2015.09.2,20729,bmse001125,BMET001125
GLZPCOQZEFWAFX-JXMROGBWSA-N,INCHI_KEY,OpenBabel,2.3.2,20729,bmse001125,BMET001125
GLZPCOQZEFWAFX-JXMROGBWSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,20729,bmse001125,BMET001125
GLZPCOQZEFWAFX-JXMROGBWSA-N,INCHI_KEY,RDKit,2015.09.2,20729,bmse001125,BMET001125
"InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+",INCHI,OpenBabel,2.3.2,20729,bmse001125,BMET001125
"InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+",INCHI,PUBCHEM_IUPAC,na,20729,bmse001125,BMET001125
"InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+",INCHI,RDKit,2015.09.2,20729,bmse001125,BMET001125
OC/C=C(/CCC=C(C)C)\C,SMILES,OpenBabel,2.3.2,20729,bmse001125,BMET001125
OC/C=C(/CCC=C(C)C)\C,SMILES_CANONICAL,OpenBabel,2.3.2,20729,bmse001125,BMET001125
OCC=C(CCC=C(C)C)C,SMILES,RDKit,2015.09.2,20729,bmse001125,BMET001125
"InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+",INCHI,ALATIS,1.0,20729,bmse001125,BMET001125
CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)C(CC4=CC=C(C=C4)OC)N)O.Cl.Cl,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20750,bmse001126,BMET001126
CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)OC)N)O.Cl.Cl,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20750,bmse001126,BMET001126
COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1.Cl.Cl,SMILES_CANONICAL,RDKit,2015.09.2,20750,bmse001126,BMET001126
COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1.Cl.Cl,SMILES_ISOMERIC,RDKit,2015.09.2,20750,bmse001126,BMET001126
Cl.Cl.O1C(CO)C(NC(=O)C(N)Cc2ccc(OC)cc2)C(O)C1n1c2ncnc(N(C)C)c2nc1,SMILES,RDKit,2015.09.2,20750,bmse001126,BMET001126
"InChI=1S/C22H29N7O5.2ClH/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12;;/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32);2*1H/t14-,15+,16+,18+,22+;;/m0../s1",INCHI,OpenBabel,2.3.2,20750,bmse001126,BMET001126
"InChI=1S/C22H29N7O5.2ClH/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12;;/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32);2*1H/t14-,15+,16+,18+,22+;;/m0../s1",INCHI,PUBCHEM_IUPAC,na,20750,bmse001126,BMET001126
"InChI=1S/C22H29N7O5.2ClH/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12;;/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32);2*1H/t14-,15+,16+,18+,22+;;/m0../s1",INCHI,RDKit,2015.09.2,20750,bmse001126,BMET001126
MKSVFGKWZLUTTO-FZFAUISWSA-N,INCHI_KEY,OpenBabel,2.3.2,20750,bmse001126,BMET001126
MKSVFGKWZLUTTO-FZFAUISWSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,20750,bmse001126,BMET001126
MKSVFGKWZLUTTO-FZFAUISWSA-N,INCHI_KEY,RDKit,2015.09.2,20750,bmse001126,BMET001126
OC[C@H]1O[C@H]([C@@H]([C@@H]1NC(=O)[C@H](Cc1ccc(cc1)OC)N)O)n1cnc2c1ncnc2N(C)C.Cl.Cl,SMILES,OpenBabel,2.3.2,20750,bmse001126,BMET001126
OC[C@H]1O[C@H]([C@@H]([C@@H]1NC(=O)[C@H](Cc1ccc(cc1)OC)N)O)n1cnc2c1ncnc2N(C)C.Cl.Cl,SMILES_CANONICAL,OpenBabel,2.3.2,20750,bmse001126,BMET001126
"InChI=1S/C22H29N7O5.2ClH/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12;;/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32);2*1H/t14-,15+,16+,18+,22+;;/m0../s1",INCHI,ALATIS,1.0,20750,bmse001126,BMET001126
AIONOLUJZLIMTK-AWEZNQCLSA-N,INCHI_KEY,OpenBabel,2.3.2,20771,bmse001127,BMET001127
AIONOLUJZLIMTK-AWEZNQCLSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,20771,bmse001127,BMET001127
AIONOLUJZLIMTK-AWEZNQCLSA-N,INCHI_KEY,RDKit,2015.09.2,20771,bmse001127,BMET001127
COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20771,bmse001127,BMET001127
COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20771,bmse001127,BMET001127
COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O,SMILES_CANONICAL,RDKit,2015.09.2,20771,bmse001127,BMET001127
COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,SMILES_ISOMERIC,RDKit,2015.09.2,20771,bmse001127,BMET001127
COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O,SMILES,OpenBabel,2.3.2,20771,bmse001127,BMET001127
COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O,SMILES_CANONICAL,OpenBabel,2.3.2,20771,bmse001127,BMET001127
"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",INCHI,OpenBabel,2.3.2,20771,bmse001127,BMET001127
"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",INCHI,PUBCHEM_IUPAC,na,20771,bmse001127,BMET001127
"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",INCHI,RDKit,2015.09.2,20771,bmse001127,BMET001127
O1C(c2cc(O)c(OC)cc2)CC(=O)c2c1cc(O)cc2O,SMILES,RDKit,2015.09.2,20771,bmse001127,BMET001127
"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",INCHI,ALATIS,1.0,20771,bmse001127,BMET001127
CAHGCLMLTWQZNJ-UDJFBIGMSA-N,INCHI_KEY,OpenBabel,2.3.2,20792,bmse001128,BMET001128
CAHGCLMLTWQZNJ-UDJFBIGMSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,20792,bmse001128,BMET001128
CAHGCLMLTWQZNJ-UDJFBIGMSA-N,INCHI_KEY,RDKit,2015.09.2,20792,bmse001128,BMET001128
CC(=CCCC([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C,SMILES,OpenBabel,2.3.2,20792,bmse001128,BMET001128
CC(=CCCC([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C,SMILES_CANONICAL,OpenBabel,2.3.2,20792,bmse001128,BMET001128
CC(C)=CCCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3,SMILES_CANONICAL,RDKit,2015.09.2,20792,bmse001128,BMET001128
CC(C)=CCCC(C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3,SMILES_ISOMERIC,RDKit,2015.09.2,20792,bmse001128,BMET001128
CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20792,bmse001128,BMET001128
CC(CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20792,bmse001128,BMET001128
"InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21?,22-,25+,26+,28-,29-,30+/m1/s1",INCHI,OpenBabel,2.3.2,20792,bmse001128,BMET001128
"InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21?,22-,25+,26+,28-,29-,30+/m1/s1",INCHI,PUBCHEM_IUPAC,na,20792,bmse001128,BMET001128
"InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21?,22-,25+,26+,28-,29-,30+/m1/s1",INCHI,RDKit,2015.09.2,20792,bmse001128,BMET001128
OC1C(C)(C)C2C(C)(C3=C(C4(C)C(C)(C(C(CCC=C(C)C)C)CC4)CC3)CC2)CC1,SMILES,RDKit,2015.09.2,20792,bmse001128,BMET001128
"InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22+,25-,26-,28+,29+,30-/m0/s1",INCHI,ALATIS,1.0,20792,bmse001128,BMET001128
COC1=CC2=CC=C(OC2=CC1=O)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20810,bmse001129,BMET001129
COC1=CC2=CC=C(OC2=CC1=O)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20810,bmse001129,BMET001129
COc1cc2ccc(O)oc-2cc1=O,SMILES_CANONICAL,RDKit,2015.09.2,20810,bmse001129,BMET001129
COc1cc2ccc(O)oc-2cc1=O,SMILES_ISOMERIC,RDKit,2015.09.2,20810,bmse001129,BMET001129
COc1cc2ccc(oc2cc1=O)O,SMILES,OpenBabel,2.3.2,20810,bmse001129,BMET001129
COc1cc2ccc(oc2cc1=O)O,SMILES_CANONICAL,OpenBabel,2.3.2,20810,bmse001129,BMET001129
HAYYCBJSDPVHMI-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,20810,bmse001129,BMET001129
HAYYCBJSDPVHMI-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,20810,bmse001129,BMET001129
HAYYCBJSDPVHMI-UHFFFAOYSA-N,INCHI_KEY,RDKit,2015.09.2,20810,bmse001129,BMET001129
"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,12H,1H3",INCHI,OpenBabel,2.3.2,20810,bmse001129,BMET001129
"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,12H,1H3",INCHI,PUBCHEM_IUPAC,na,20810,bmse001129,BMET001129
"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,12H,1H3",INCHI,RDKit,2015.09.2,20810,bmse001129,BMET001129
o1c2cc(=O)c(OC)cc-2ccc1O,SMILES,RDKit,2015.09.2,20810,bmse001129,BMET001129
"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,12H,1H3",INCHI,ALATIS,1.0,20810,bmse001129,BMET001129
CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20831,bmse001130,BMET001130
CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O,SMILES_CANONICAL,RDKit,2015.09.2,20831,bmse001130,BMET001130
CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12,SMILES_ISOMERIC,RDKit,2015.09.2,20831,bmse001130,BMET001130
CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@@]3(O[C@@H]2[C@H]([C@H]1O)NC)O,SMILES,OpenBabel,2.3.2,20831,bmse001130,BMET001130
CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@@]3(O[C@@H]2[C@H]([C@H]1O)NC)O,SMILES_CANONICAL,OpenBabel,2.3.2,20831,bmse001130,BMET001130
C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20831,bmse001130,BMET001130
"InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1",INCHI,OpenBabel,2.3.2,20831,bmse001130,BMET001130
"InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1",INCHI,PUBCHEM_IUPAC,na,20831,bmse001130,BMET001130
"InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1",INCHI,RDKit,2015.09.2,20831,bmse001130,BMET001130
O1C2C(OC3OC(C)CC(=O)C13O)C(O)C(NC)C(O)C2NC,SMILES,RDKit,2015.09.2,20831,bmse001130,BMET001130
UNFWWIHTNXNPBV-WXKVUWSESA-N,INCHI_KEY,OpenBabel,2.3.2,20831,bmse001130,BMET001130
UNFWWIHTNXNPBV-WXKVUWSESA-N,INCHI_KEY,PUBCHEM_IUPAC,na,20831,bmse001130,BMET001130
UNFWWIHTNXNPBV-WXKVUWSESA-N,INCHI_KEY,RDKit,2015.09.2,20831,bmse001130,BMET001130
"InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1",INCHI,ALATIS,1.0,20831,bmse001130,BMET001130
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C,SMILES,OpenBabel,2.3.2,20852,bmse001131,BMET001131
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C,SMILES_CANONICAL,OpenBabel,2.3.2,20852,bmse001131,BMET001131
C1(C)(C)CCCC(C)=C1C=CC(C)=CC=CC(C)=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C,SMILES,RDKit,2015.09.2,20852,bmse001131,BMET001131
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,SMILES_CANONICAL,RDKit,2015.09.2,20852,bmse001131,BMET001131
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1,SMILES_ISOMERIC,RDKit,2015.09.2,20852,bmse001131,BMET001131
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20852,bmse001131,BMET001131
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20852,bmse001131,BMET001131
"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+",INCHI,OpenBabel,2.3.2,20852,bmse001131,BMET001131
"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+",INCHI,PUBCHEM_IUPAC,na,20852,bmse001131,BMET001131
"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11-,19-13-,20-14-,27-25-,28-26-,31-17-,32-18+,33-21-,34-22+",INCHI,RDKit,2015.09.2,20852,bmse001131,BMET001131
OENHQHLEOONYIE-BKOINNTMSA-N,INCHI_KEY,RDKit,2015.09.2,20852,bmse001131,BMET001131
OENHQHLEOONYIE-JLTXGRSLSA-N,INCHI_KEY,OpenBabel,2.3.2,20852,bmse001131,BMET001131
OENHQHLEOONYIE-JLTXGRSLSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,20852,bmse001131,BMET001131
"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11-,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+",INCHI,ALATIS,1.0,20852,bmse001131,BMET001131
CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20873,bmse001132,BMET001132
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,SMILES_CANONICAL,RDKit,2015.09.2,20873,bmse001132,BMET001132
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20873,bmse001132,BMET001132
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O,SMILES_ISOMERIC,RDKit,2015.09.2,20873,bmse001132,BMET001132
"InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1",INCHI,OpenBabel,2.3.2,20873,bmse001132,BMET001132
"InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1",INCHI,PUBCHEM_IUPAC,na,20873,bmse001132,BMET001132
"InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1",INCHI,RDKit,2015.09.2,20873,bmse001132,BMET001132
OC1C2C3C(C)(C(C(CCC(O)=O)C)CC3)CCC2C2(C)C(C1)CC(O)CC2,SMILES,RDKit,2015.09.2,20873,bmse001132,BMET001132
O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C,SMILES,OpenBabel,2.3.2,20873,bmse001132,BMET001132
O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C,SMILES_CANONICAL,OpenBabel,2.3.2,20873,bmse001132,BMET001132
RUDATBOHQWOJDD-BSWAIDMHSA-N,INCHI_KEY,OpenBabel,2.3.2,20873,bmse001132,BMET001132
RUDATBOHQWOJDD-BSWAIDMHSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,20873,bmse001132,BMET001132
RUDATBOHQWOJDD-BSWAIDMHSA-N,INCHI_KEY,RDKit,2015.09.2,20873,bmse001132,BMET001132
"InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1",INCHI,ALATIS,1.0,20873,bmse001132,BMET001132
CC(=O)NCCCCN,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20893,bmse001133,BMET001133
CC(=O)NCCCCN,SMILES_CANONICAL,RDKit,2015.09.2,20893,bmse001133,BMET001133
CC(=O)NCCCCN,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20893,bmse001133,BMET001133
CC(=O)NCCCCN,SMILES_ISOMERIC,RDKit,2015.09.2,20893,bmse001133,BMET001133
"InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)",INCHI,OpenBabel,2.3.2,20893,bmse001133,BMET001133
"InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)",INCHI,PUBCHEM_IUPAC,na,20893,bmse001133,BMET001133
"InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)",INCHI,RDKit,2015.09.2,20893,bmse001133,BMET001133
KLZGKIDSEJWEDW-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,20893,bmse001133,BMET001133
KLZGKIDSEJWEDW-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,20893,bmse001133,BMET001133
KLZGKIDSEJWEDW-UHFFFAOYSA-N,INCHI_KEY,RDKit,2015.09.2,20893,bmse001133,BMET001133
NCCCCNC(=O)C,SMILES,OpenBabel,2.3.2,20893,bmse001133,BMET001133
NCCCCNC(=O)C,SMILES_CANONICAL,OpenBabel,2.3.2,20893,bmse001133,BMET001133
O=C(NCCCCN)C,SMILES,RDKit,2015.09.2,20893,bmse001133,BMET001133
"InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)",INCHI,ALATIS,1.0,20893,bmse001133,BMET001133
C(C(=O)[O-])[NH+]=CN,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20913,bmse001134,BMET001134
C(C(=O)[O-])[NH+]=CN,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20913,bmse001134,BMET001134
"InChI=1S/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7)",INCHI,OpenBabel,2.3.2,20913,bmse001134,BMET001134
"InChI=1S/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7)",INCHI,PUBCHEM_IUPAC,na,20913,bmse001134,BMET001134
"InChI=1S/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7)",INCHI,RDKit,2015.09.2,20913,bmse001134,BMET001134
LLKCTZRWBHOKFF-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,20913,bmse001134,BMET001134
LLKCTZRWBHOKFF-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,20913,bmse001134,BMET001134
LLKCTZRWBHOKFF-UHFFFAOYSA-N,INCHI_KEY,RDKit,2015.09.2,20913,bmse001134,BMET001134
N/C=[NH+]/CC(=O)[O-],SMILES_ISOMERIC,RDKit,2015.09.2,20913,bmse001134,BMET001134
NC=[NH+]CC(=O)[O-],SMILES_CANONICAL,RDKit,2015.09.2,20913,bmse001134,BMET001134
[O-]C(=O)C/[NH+]=C/N,SMILES,OpenBabel,2.3.2,20913,bmse001134,BMET001134
[O-]C(=O)C/[NH+]=C/N,SMILES_CANONICAL,OpenBabel,2.3.2,20913,bmse001134,BMET001134
[O-]C(=O)C[NH+]=CN,SMILES,RDKit,2015.09.2,20913,bmse001134,BMET001134
"InChI=1S/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7)",INCHI,ALATIS,1.0,20913,bmse001134,BMET001134
CC(=O)C1=CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20934,bmse001135,BMET001135
CC(=O)C1=CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,SMILES_CANONICAL,RDKit,2015.09.2,20934,bmse001135,BMET001135
CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20934,bmse001135,BMET001135
CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,SMILES_ISOMERIC,RDKit,2015.09.2,20934,bmse001135,BMET001135
"InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1",INCHI,OpenBabel,2.3.2,20934,bmse001135,BMET001135
"InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1",INCHI,PUBCHEM_IUPAC,na,20934,bmse001135,BMET001135
"InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1",INCHI,RDKit,2015.09.2,20934,bmse001135,BMET001135
O=C(C1=CCC2C3C(C4(C)C(=CC(=O)CC4)CC3)CCC21C)C,SMILES,RDKit,2015.09.2,20934,bmse001135,BMET001135
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2C(=O)C)C)C,SMILES,OpenBabel,2.3.2,20934,bmse001135,BMET001135
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2C(=O)C)C)C,SMILES_CANONICAL,OpenBabel,2.3.2,20934,bmse001135,BMET001135
VRRHHTISESGZFN-RKFFNLMFSA-N,INCHI_KEY,OpenBabel,2.3.2,20934,bmse001135,BMET001135
VRRHHTISESGZFN-RKFFNLMFSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,20934,bmse001135,BMET001135
VRRHHTISESGZFN-RKFFNLMFSA-N,INCHI_KEY,RDKit,2015.09.2,20934,bmse001135,BMET001135
"InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1",INCHI,ALATIS,1.0,20934,bmse001135,BMET001135
C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20955,bmse001136,BMET001136
C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20955,bmse001136,BMET001136
"InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+",INCHI,OpenBabel,2.3.2,20955,bmse001136,BMET001136
"InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+",INCHI,PUBCHEM_IUPAC,na,20955,bmse001136,BMET001136
"InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1-",INCHI,RDKit,2015.09.2,20955,bmse001136,BMET001136
LUKBXSAWLPMMSZ-OWOJBTEDSA-N,INCHI_KEY,OpenBabel,2.3.2,20955,bmse001136,BMET001136
LUKBXSAWLPMMSZ-OWOJBTEDSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,20955,bmse001136,BMET001136
LUKBXSAWLPMMSZ-UPHRSURJSA-N,INCHI_KEY,RDKit,2015.09.2,20955,bmse001136,BMET001136
Oc1cc(C=Cc2ccc(O)cc2)cc(O)c1,SMILES,RDKit,2015.09.2,20955,bmse001136,BMET001136
Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,SMILES_ISOMERIC,RDKit,2015.09.2,20955,bmse001136,BMET001136
Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1,SMILES_CANONICAL,RDKit,2015.09.2,20955,bmse001136,BMET001136
Oc1ccc(cc1)/C=C/c1cc(O)cc(c1)O,SMILES,OpenBabel,2.3.2,20955,bmse001136,BMET001136
Oc1ccc(cc1)/C=C/c1cc(O)cc(c1)O,SMILES_CANONICAL,OpenBabel,2.3.2,20955,bmse001136,BMET001136
"InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+",INCHI,ALATIS,1.0,20955,bmse001136,BMET001136
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20976,bmse001137,BMET001137
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(OCC[N+](C)(C)C)O)O,SMILES,OpenBabel,2.3.2,20976,bmse001137,BMET001137
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(OCC[N+](C)(C)C)O)O,SMILES_CANONICAL,OpenBabel,2.3.2,20976,bmse001137,BMET001137
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C,SMILES_ISOMERIC,RDKit,2015.09.2,20976,bmse001137,BMET001137
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20976,bmse001137,BMET001137
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C,SMILES_CANONICAL,RDKit,2015.09.2,20976,bmse001137,BMET001137
"InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12+",INCHI,RDKit,2015.09.2,20976,bmse001137,BMET001137
"InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12-",INCHI,OpenBabel,2.3.2,20976,bmse001137,BMET001137
"InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12-",INCHI,PUBCHEM_IUPAC,na,20976,bmse001137,BMET001137
P(OCC[N+](C)(C)C)(OCC(O)COC(=O)CCCCCCCC=CCCCCCCCC)(O)=O,SMILES,RDKit,2015.09.2,20976,bmse001137,BMET001137
YAMUFBLWGFFICM-OUKQBFOZSA-O,INCHI_KEY,RDKit,2015.09.2,20976,bmse001137,BMET001137
YAMUFBLWGFFICM-SEYXRHQNSA-O,INCHI_KEY,OpenBabel,2.3.2,20976,bmse001137,BMET001137
YAMUFBLWGFFICM-SEYXRHQNSA-O,INCHI_KEY,PUBCHEM_IUPAC,na,20976,bmse001137,BMET001137
"InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12-/t25-/m1/s1",INCHI,ALATIS,1.0,20976,bmse001137,BMET001137
C=CC(C)(O)CCC=C(C)C,SMILES_CANONICAL,RDKit,2015.09.2,20997,bmse001138,BMET001138
C=CC(C)(O)CCC=C(C)C,SMILES_ISOMERIC,RDKit,2015.09.2,20997,bmse001138,BMET001138
C=CC(CCC=C(C)C)(O)C,SMILES,OpenBabel,2.3.2,20997,bmse001138,BMET001138
C=CC(CCC=C(C)C)(O)C,SMILES_CANONICAL,OpenBabel,2.3.2,20997,bmse001138,BMET001138
CC(=CCCC(C)(C=C)O)C,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,20997,bmse001138,BMET001138
CC(=CCCC(C)(C=C)O)C,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,20997,bmse001138,BMET001138
CDOSHBSSFJOMGT-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,20997,bmse001138,BMET001138
CDOSHBSSFJOMGT-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,20997,bmse001138,BMET001138
CDOSHBSSFJOMGT-UHFFFAOYSA-N,INCHI_KEY,RDKit,2015.09.2,20997,bmse001138,BMET001138
"InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3",INCHI,OpenBabel,2.3.2,20997,bmse001138,BMET001138
"InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3",INCHI,PUBCHEM_IUPAC,na,20997,bmse001138,BMET001138
"InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3",INCHI,RDKit,2015.09.2,20997,bmse001138,BMET001138
OC(CCC=C(C)C)(C)C=C,SMILES,RDKit,2015.09.2,20997,bmse001138,BMET001138
"InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1",INCHI,ALATIS,1.0,20997,bmse001138,BMET001138
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21018,bmse001139,BMET001139
CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O,SMILES_CANONICAL,RDKit,2015.09.2,21018,bmse001139,BMET001139
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O,SMILES_ISOMERIC,RDKit,2015.09.2,21018,bmse001139,BMET001139
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21018,bmse001139,BMET001139
"InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1",INCHI,OpenBabel,2.3.2,21018,bmse001139,BMET001139
"InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1",INCHI,PUBCHEM_IUPAC,na,21018,bmse001139,BMET001139
"InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1",INCHI,RDKit,2015.09.2,21018,bmse001139,BMET001139
OC1C2(C)C(C3C(CC2)c2c(cc(O)cc2)CC3)CC1O,SMILES,RDKit,2015.09.2,21018,bmse001139,BMET001139
Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C,SMILES,OpenBabel,2.3.2,21018,bmse001139,BMET001139
Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C,SMILES_CANONICAL,OpenBabel,2.3.2,21018,bmse001139,BMET001139
PROQIPRRNZUXQM-ZXXIGWHRSA-N,INCHI_KEY,OpenBabel,2.3.2,21018,bmse001139,BMET001139
PROQIPRRNZUXQM-ZXXIGWHRSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21018,bmse001139,BMET001139
PROQIPRRNZUXQM-ZXXIGWHRSA-N,INCHI_KEY,RDKit,2015.09.2,21018,bmse001139,BMET001139
"InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1",INCHI,ALATIS,1.0,21018,bmse001139,BMET001139
CC12CCC3C(C1CCC2=O)CCC4=CC(=C(C=C34)O)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21038,bmse001140,BMET001140
CC12CCC3c4cc(O)c(O)cc4CCC3C1CCC2=O,SMILES_CANONICAL,RDKit,2015.09.2,21038,bmse001140,BMET001140
C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CCC2=O,SMILES_ISOMERIC,RDKit,2015.09.2,21038,bmse001140,BMET001140
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21038,bmse001140,BMET001140
"InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1",INCHI,OpenBabel,2.3.2,21038,bmse001140,BMET001140
"InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1",INCHI,PUBCHEM_IUPAC,na,21038,bmse001140,BMET001140
"InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1",INCHI,RDKit,2015.09.2,21038,bmse001140,BMET001140
O=C1C2(C)C(C3C(CC2)c2c(cc(O)c(O)c2)CC3)CC1,SMILES,RDKit,2015.09.2,21038,bmse001140,BMET001140
O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(O)c(c2)O,SMILES,OpenBabel,2.3.2,21038,bmse001140,BMET001140
O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(O)c(c2)O,SMILES_CANONICAL,OpenBabel,2.3.2,21038,bmse001140,BMET001140
SWINWPBPEKHUOD-JPVZDGGYSA-N,INCHI_KEY,OpenBabel,2.3.2,21038,bmse001140,BMET001140
SWINWPBPEKHUOD-JPVZDGGYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21038,bmse001140,BMET001140
SWINWPBPEKHUOD-JPVZDGGYSA-N,INCHI_KEY,RDKit,2015.09.2,21038,bmse001140,BMET001140
"InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1",INCHI,ALATIS,1.0,21038,bmse001140,BMET001140
CC1=CC(=O)C2=CC=CC=C2C1=O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21059,bmse001141,BMET001141
CC1=CC(=O)C2=CC=CC=C2C1=O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21059,bmse001141,BMET001141
CC1=CC(=O)c2ccccc2C1=O,SMILES_CANONICAL,RDKit,2015.09.2,21059,bmse001141,BMET001141
CC1=CC(=O)c2ccccc2C1=O,SMILES_ISOMERIC,RDKit,2015.09.2,21059,bmse001141,BMET001141
"InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3",INCHI,OpenBabel,2.3.2,21059,bmse001141,BMET001141
"InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3",INCHI,PUBCHEM_IUPAC,na,21059,bmse001141,BMET001141
"InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3",INCHI,RDKit,2015.09.2,21059,bmse001141,BMET001141
MJVAVZPDRWSRRC-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,21059,bmse001141,BMET001141
MJVAVZPDRWSRRC-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21059,bmse001141,BMET001141
MJVAVZPDRWSRRC-UHFFFAOYSA-N,INCHI_KEY,RDKit,2015.09.2,21059,bmse001141,BMET001141
O=C1C=C(C)C(=O)c2c1cccc2,SMILES,OpenBabel,2.3.2,21059,bmse001141,BMET001141
O=C1C=C(C)C(=O)c2c1cccc2,SMILES_CANONICAL,OpenBabel,2.3.2,21059,bmse001141,BMET001141
O=C1c2c(cccc2)C(=O)C=C1C,SMILES,RDKit,2015.09.2,21059,bmse001141,BMET001141
"InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3",INCHI,ALATIS,1.0,21059,bmse001141,BMET001141
AYFVYJQAPQTCCC-HRFVKAFMSA-N,INCHI_KEY,OpenBabel,2.3.2,21080,bmse001142,BMET001142
AYFVYJQAPQTCCC-HRFVKAFMSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21080,bmse001142,BMET001142
AYFVYJQAPQTCCC-HRFVKAFMSA-N,INCHI_KEY,RDKit,2015.09.2,21080,bmse001142,BMET001142
CC(C(C(=O)O)N)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21080,bmse001142,BMET001142
CC(O)C(N)C(=O)O,SMILES_CANONICAL,RDKit,2015.09.2,21080,bmse001142,BMET001142
C[C@@H]([C@@H](C(=O)O)N)O,SMILES,OpenBabel,2.3.2,21080,bmse001142,BMET001142
C[C@@H]([C@@H](C(=O)O)N)O,SMILES_CANONICAL,OpenBabel,2.3.2,21080,bmse001142,BMET001142
C[C@@H]([C@@H](C(=O)O)N)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21080,bmse001142,BMET001142
C[C@H](O)[C@H](N)C(=O)O,SMILES_ISOMERIC,RDKit,2015.09.2,21080,bmse001142,BMET001142
"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",INCHI,OpenBabel,2.3.2,21080,bmse001142,BMET001142
"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",INCHI,PUBCHEM_IUPAC,na,21080,bmse001142,BMET001142
"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",INCHI,RDKit,2015.09.2,21080,bmse001142,BMET001142
OC(C(N)C(O)=O)C,SMILES,RDKit,2015.09.2,21080,bmse001142,BMET001142
"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",INCHI,ALATIS,1.0,21080,bmse001142,BMET001142
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.O.O.O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21101,bmse001143,BMET001143
CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O.O.O.O,SMILES_CANONICAL,RDKit,2015.09.2,21101,bmse001143,BMET001143
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.O.O.O,SMILES_ISOMERIC,RDKit,2015.09.2,21101,bmse001143,BMET001143
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.O.O.O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21101,bmse001143,BMET001143
"InChI=1S/C27H30O16.3H2O/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9;;;/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3;3*1H2/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-;;;/m0.../s1",INCHI,OpenBabel,2.3.2,21101,bmse001143,BMET001143
"InChI=1S/C27H30O16.3H2O/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9;;;/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3;3*1H2/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-;;;/m0.../s1",INCHI,PUBCHEM_IUPAC,na,21101,bmse001143,BMET001143
"InChI=1S/C27H30O16.3H2O/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9;;;/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3;3*1H2/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-;;;/m0.../s1",INCHI,RDKit,2015.09.2,21101,bmse001143,BMET001143
NLLBWFFSGHKUSY-JPRRWYCFSA-N,INCHI_KEY,OpenBabel,2.3.2,21101,bmse001143,BMET001143
NLLBWFFSGHKUSY-JPRRWYCFSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21101,bmse001143,BMET001143
NLLBWFFSGHKUSY-JPRRWYCFSA-N,INCHI_KEY,RDKit,2015.09.2,21101,bmse001143,BMET001143
O1C(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C(O)C1Oc1c(-c2cc(O)c(O)cc2)oc2c(c1=O)c(O)cc(O)c2.O.O.O,SMILES,RDKit,2015.09.2,21101,bmse001143,BMET001143
Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O.O.O.O,SMILES,OpenBabel,2.3.2,21101,bmse001143,BMET001143
Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O.O.O.O,SMILES_CANONICAL,OpenBabel,2.3.2,21101,bmse001143,BMET001143
"InChI=1S/C27H30O16.3H2O/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9;;;/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3;3*1H2/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-;;;/m0.../s1",INCHI,ALATIS,1.0,21101,bmse001143,BMET001143
C1=C(NC=N1)CC(C(=O)O)N,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21122,bmse001144,BMET001144
C1=C(NC=N1)C[C@H](C(=O)O)N,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21122,bmse001144,BMET001144
HNDVDQJCIGZPNO-RXMQYKEDSA-N,INCHI_KEY,OpenBabel,2.3.2,21122,bmse001144,BMET001144
HNDVDQJCIGZPNO-RXMQYKEDSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21122,bmse001144,BMET001144
HNDVDQJCIGZPNO-RXMQYKEDSA-N,INCHI_KEY,RDKit,2015.09.2,21122,bmse001144,BMET001144
"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1",INCHI,OpenBabel,2.3.2,21122,bmse001144,BMET001144
"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1",INCHI,PUBCHEM_IUPAC,na,21122,bmse001144,BMET001144
"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1",INCHI,RDKit,2015.09.2,21122,bmse001144,BMET001144
NC(Cc1cnc[nH]1)C(=O)O,SMILES_CANONICAL,RDKit,2015.09.2,21122,bmse001144,BMET001144
N[C@@H](C(=O)O)Cc1cnc[nH]1,SMILES,OpenBabel,2.3.2,21122,bmse001144,BMET001144
N[C@@H](C(=O)O)Cc1cnc[nH]1,SMILES_CANONICAL,OpenBabel,2.3.2,21122,bmse001144,BMET001144
N[C@H](Cc1cnc[nH]1)C(=O)O,SMILES_ISOMERIC,RDKit,2015.09.2,21122,bmse001144,BMET001144
OC(=O)C(N)Cc1[nH]cnc1,SMILES,RDKit,2015.09.2,21122,bmse001144,BMET001144
"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1",INCHI,ALATIS,1.0,21122,bmse001144,BMET001144
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,SMILES,OpenBabel,2.3.2,21143,bmse001145,BMET001145
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,SMILES_CANONICAL,OpenBabel,2.3.2,21143,bmse001145,BMET001145
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21143,bmse001145,BMET001145
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,SMILES_ISOMERIC,RDKit,2015.09.2,21143,bmse001145,BMET001145
CCCCCC=CCC=CCC=CCCCCC(=O)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21143,bmse001145,BMET001145
CCCCCC=CCC=CCC=CCCCCC(=O)O,SMILES_CANONICAL,RDKit,2015.09.2,21143,bmse001145,BMET001145
"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6+,10-9-,13-12+",INCHI,RDKit,2015.09.2,21143,bmse001145,BMET001145
"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",INCHI,OpenBabel,2.3.2,21143,bmse001145,BMET001145
"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",INCHI,PUBCHEM_IUPAC,na,21143,bmse001145,BMET001145
OC(=O)CCCCC=CCC=CCC=CCCCCC,SMILES,RDKit,2015.09.2,21143,bmse001145,BMET001145
VZCCETWTMQHEPK-FATBIOMTSA-N,INCHI_KEY,RDKit,2015.09.2,21143,bmse001145,BMET001145
VZCCETWTMQHEPK-QNEBEIHSSA-N,INCHI_KEY,OpenBabel,2.3.2,21143,bmse001145,BMET001145
VZCCETWTMQHEPK-QNEBEIHSSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21143,bmse001145,BMET001145
"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",INCHI,ALATIS,1.0,21143,bmse001145,BMET001145
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,SMILES,OpenBabel,2.3.2,21164,bmse001146,BMET001146
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,SMILES_CANONICAL,OpenBabel,2.3.2,21164,bmse001146,BMET001146
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21164,bmse001146,BMET001146
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,SMILES_ISOMERIC,RDKit,2015.09.2,21164,bmse001146,BMET001146
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21164,bmse001146,BMET001146
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O,SMILES_CANONICAL,RDKit,2015.09.2,21164,bmse001146,BMET001146
"InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3+,7-6-,10-9+,13-12+,16-15-",INCHI,RDKit,2015.09.2,21164,bmse001146,BMET001146
"InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-",INCHI,OpenBabel,2.3.2,21164,bmse001146,BMET001146
"InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-",INCHI,PUBCHEM_IUPAC,na,21164,bmse001146,BMET001146
JAZBEHYOTPTENJ-AMXOFAMTSA-N,INCHI_KEY,RDKit,2015.09.2,21164,bmse001146,BMET001146
JAZBEHYOTPTENJ-JLNKQSITSA-N,INCHI_KEY,OpenBabel,2.3.2,21164,bmse001146,BMET001146
JAZBEHYOTPTENJ-JLNKQSITSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21164,bmse001146,BMET001146
OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,SMILES,RDKit,2015.09.2,21164,bmse001146,BMET001146
"InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-",INCHI,ALATIS,1.0,21164,bmse001146,BMET001146
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21185,bmse001147,BMET001147
C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21185,bmse001147,BMET001147
"InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1",INCHI,OpenBabel,2.3.2,21185,bmse001147,BMET001147
"InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1",INCHI,PUBCHEM_IUPAC,na,21185,bmse001147,BMET001147
"InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1",INCHI,RDKit,2015.09.2,21185,bmse001147,BMET001147
O1C(c2cc(O)c(O)cc2)C(O)Cc2c1cc(O)cc2O,SMILES,RDKit,2015.09.2,21185,bmse001147,BMET001147
Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2,SMILES_CANONICAL,RDKit,2015.09.2,21185,bmse001147,BMET001147
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,SMILES_ISOMERIC,RDKit,2015.09.2,21185,bmse001147,BMET001147
Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H](Cc2c(c1)O)O,SMILES,OpenBabel,2.3.2,21185,bmse001147,BMET001147
Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H](Cc2c(c1)O)O,SMILES_CANONICAL,OpenBabel,2.3.2,21185,bmse001147,BMET001147
PFTAWBLQPZVEMU-DZGCQCFKSA-N,INCHI_KEY,OpenBabel,2.3.2,21185,bmse001147,BMET001147
PFTAWBLQPZVEMU-DZGCQCFKSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21185,bmse001147,BMET001147
PFTAWBLQPZVEMU-DZGCQCFKSA-N,INCHI_KEY,RDKit,2015.09.2,21185,bmse001147,BMET001147
"InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1",INCHI,ALATIS,1.0,21185,bmse001147,BMET001147
CC(=CCCC(=O)C)C,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21206,bmse001148,BMET001148
CC(=CCCC(=O)C)C,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21206,bmse001148,BMET001148
CC(=O)CCC=C(C)C,SMILES,OpenBabel,2.3.2,21206,bmse001148,BMET001148
CC(=O)CCC=C(C)C,SMILES_CANONICAL,OpenBabel,2.3.2,21206,bmse001148,BMET001148
CC(=O)CCC=C(C)C,SMILES_CANONICAL,RDKit,2015.09.2,21206,bmse001148,BMET001148
CC(=O)CCC=C(C)C,SMILES_ISOMERIC,RDKit,2015.09.2,21206,bmse001148,BMET001148
"InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3",INCHI,OpenBabel,2.3.2,21206,bmse001148,BMET001148
"InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3",INCHI,PUBCHEM_IUPAC,na,21206,bmse001148,BMET001148
"InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3",INCHI,RDKit,2015.09.2,21206,bmse001148,BMET001148
O=C(CCC=C(C)C)C,SMILES,RDKit,2015.09.2,21206,bmse001148,BMET001148
UHEPJGULSIKKTP-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,21206,bmse001148,BMET001148
UHEPJGULSIKKTP-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21206,bmse001148,BMET001148
UHEPJGULSIKKTP-UHFFFAOYSA-N,INCHI_KEY,RDKit,2015.09.2,21206,bmse001148,BMET001148
"InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3",INCHI,ALATIS,1.0,21206,bmse001148,BMET001148
C#CC1(O)CCC2C3CCc4cc(OC)ccc4C3CCC21C,SMILES_CANONICAL,RDKit,2015.09.2,21227,bmse001149,BMET001149
C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC,SMILES,OpenBabel,2.3.2,21227,bmse001149,BMET001149
C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC,SMILES_CANONICAL,OpenBabel,2.3.2,21227,bmse001149,BMET001149
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C,SMILES_ISOMERIC,RDKit,2015.09.2,21227,bmse001149,BMET001149
CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21227,bmse001149,BMET001149
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21227,bmse001149,BMET001149
IMSSROKUHAOUJS-MJCUULBUSA-N,INCHI_KEY,OpenBabel,2.3.2,21227,bmse001149,BMET001149
IMSSROKUHAOUJS-MJCUULBUSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21227,bmse001149,BMET001149
IMSSROKUHAOUJS-MJCUULBUSA-N,INCHI_KEY,RDKit,2015.09.2,21227,bmse001149,BMET001149
"InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1",INCHI,OpenBabel,2.3.2,21227,bmse001149,BMET001149
S(CCC(N)C(O)=O)CC,SMILES,RDKit,2015.09.2,21410,bmse001158,BMET001158
"InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1",INCHI,PUBCHEM_IUPAC,na,21227,bmse001149,BMET001149
"InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1",INCHI,RDKit,2015.09.2,21227,bmse001149,BMET001149
OC1(C#C)C2(C)C(C3C(CC2)c2c(cc(OC)cc2)CC3)CC1,SMILES,RDKit,2015.09.2,21227,bmse001149,BMET001149
"InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1",INCHI,ALATIS,1.0,21227,bmse001149,BMET001149
C1C(C(=O)NO1)N,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21248,bmse001150,BMET001150
C1[C@H](C(=O)NO1)N,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21248,bmse001150,BMET001150
DYDCUQKUCUHJBH-UWTATZPHSA-N,INCHI_KEY,OpenBabel,2.3.2,21248,bmse001150,BMET001150
DYDCUQKUCUHJBH-UWTATZPHSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21248,bmse001150,BMET001150
DYDCUQKUCUHJBH-UWTATZPHSA-N,INCHI_KEY,RDKit,2015.09.2,21248,bmse001150,BMET001150
"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",INCHI,OpenBabel,2.3.2,21248,bmse001150,BMET001150
"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",INCHI,PUBCHEM_IUPAC,na,21248,bmse001150,BMET001150
"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",INCHI,RDKit,2015.09.2,21248,bmse001150,BMET001150
NC1CONC1=O,SMILES_CANONICAL,RDKit,2015.09.2,21248,bmse001150,BMET001150
N[C@@H]1CONC1=O,SMILES,OpenBabel,2.3.2,21248,bmse001150,BMET001150
N[C@@H]1CONC1=O,SMILES_CANONICAL,OpenBabel,2.3.2,21248,bmse001150,BMET001150
N[C@@H]1CONC1=O,SMILES_ISOMERIC,RDKit,2015.09.2,21248,bmse001150,BMET001150
O1NC(=O)C(N)C1,SMILES,RDKit,2015.09.2,21248,bmse001150,BMET001150
"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",INCHI,ALATIS,1.0,21248,bmse001150,BMET001150
CSSC,SMILES,OpenBabel,2.3.2,21267,bmse001151,BMET001151
CSSC,SMILES_CANONICAL,OpenBabel,2.3.2,21267,bmse001151,BMET001151
CSSC,SMILES_CANONICAL,RDKit,2015.09.2,21267,bmse001151,BMET001151
CSSC,SMILES_ISOMERIC,RDKit,2015.09.2,21267,bmse001151,BMET001151
InChI=1S/C2H6S2/c1-3-4-2/h1-2H3,INCHI,OpenBabel,2.3.2,21267,bmse001151,BMET001151
InChI=1S/C2H6S2/c1-3-4-2/h1-2H3,INCHI,RDKit,2015.09.2,21267,bmse001151,BMET001151
S(SC)C,SMILES,RDKit,2015.09.2,21267,bmse001151,BMET001151
WQOXQRCZOLPYPM-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,21267,bmse001151,BMET001151
WQOXQRCZOLPYPM-UHFFFAOYSA-N,INCHI_KEY,RDKit,2015.09.2,21267,bmse001151,BMET001151
InChI=1S/C2H6S2/c1-3-4-2/h1-2H3,INCHI,ALATIS,1.0,21267,bmse001151,BMET001151
CSSSC,SMILES,OpenBabel,2.3.2,21285,bmse001152,BMET001152
CSSSC,SMILES_CANONICAL,OpenBabel,2.3.2,21285,bmse001152,BMET001152
CSSSC,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21285,bmse001152,BMET001152
CSSSC,SMILES_CANONICAL,RDKit,2015.09.2,21285,bmse001152,BMET001152
CSSSC,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21285,bmse001152,BMET001152
CSSSC,SMILES_ISOMERIC,RDKit,2015.09.2,21285,bmse001152,BMET001152
InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3,INCHI,OpenBabel,2.3.2,21285,bmse001152,BMET001152
InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3,INCHI,PUBCHEM_IUPAC,na,21285,bmse001152,BMET001152
InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3,INCHI,RDKit,2015.09.2,21285,bmse001152,BMET001152
S(SSC)C,SMILES,RDKit,2015.09.2,21285,bmse001152,BMET001152
YWHLKYXPLRWGSE-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,21285,bmse001152,BMET001152
YWHLKYXPLRWGSE-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21285,bmse001152,BMET001152
YWHLKYXPLRWGSE-UHFFFAOYSA-N,INCHI_KEY,RDKit,2015.09.2,21285,bmse001152,BMET001152
InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3,INCHI,ALATIS,1.0,21285,bmse001152,BMET001152
CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=O)C2,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21305,bmse001153,BMET001153
CCC12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)C32,SMILES_CANONICAL,RDKit,2015.09.2,21305,bmse001153,BMET001153
CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=O)C2,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21305,bmse001153,BMET001153
CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@@H]32,SMILES_ISOMERIC,RDKit,2015.09.2,21305,bmse001153,BMET001153
CC[C@]12CCCN3[C@@H]2c2n(C(=O)C1)c1c(c2CC3)cccc1,SMILES,OpenBabel,2.3.2,21305,bmse001153,BMET001153
CC[C@]12CCCN3[C@@H]2c2n(C(=O)C1)c1c(c2CC3)cccc1,SMILES_CANONICAL,OpenBabel,2.3.2,21305,bmse001153,BMET001153
"InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1",INCHI,OpenBabel,2.3.2,21305,bmse001153,BMET001153
"InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1",INCHI,PUBCHEM_IUPAC,na,21305,bmse001153,BMET001153
"InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1",INCHI,RDKit,2015.09.2,21305,bmse001153,BMET001153
O=C1n2c3c(c4c2cccc4)CCN2C3C(CC)(CCC2)C1,SMILES,RDKit,2015.09.2,21305,bmse001153,BMET001153
WYJAPUKIYAZSEM-MOPGFXCFSA-N,INCHI_KEY,OpenBabel,2.3.2,21305,bmse001153,BMET001153
WYJAPUKIYAZSEM-MOPGFXCFSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21305,bmse001153,BMET001153
WYJAPUKIYAZSEM-MOPGFXCFSA-N,INCHI_KEY,RDKit,2015.09.2,21305,bmse001153,BMET001153
"InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1",INCHI,ALATIS,1.0,21305,bmse001153,BMET001153
CC(c1ccc(c(c1)O)C)C,SMILES,OpenBabel,2.3.2,21326,bmse001154,BMET001154
CC(c1ccc(c(c1)O)C)C,SMILES_CANONICAL,OpenBabel,2.3.2,21326,bmse001154,BMET001154
CC1=C(C=C(C=C1)C(C)C)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21326,bmse001154,BMET001154
CC1=C(C=C(C=C1)C(C)C)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21326,bmse001154,BMET001154
Cc1ccc(C(C)C)cc1O,SMILES_CANONICAL,RDKit,2015.09.2,21326,bmse001154,BMET001154
Cc1ccc(C(C)C)cc1O,SMILES_ISOMERIC,RDKit,2015.09.2,21326,bmse001154,BMET001154
"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3",INCHI,OpenBabel,2.3.2,21326,bmse001154,BMET001154
"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3",INCHI,PUBCHEM_IUPAC,na,21326,bmse001154,BMET001154
"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3",INCHI,RDKit,2015.09.2,21326,bmse001154,BMET001154
Oc1cc(C(C)C)ccc1C,SMILES,RDKit,2015.09.2,21326,bmse001154,BMET001154
RECUKUPTGUEGMW-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,21326,bmse001154,BMET001154
RECUKUPTGUEGMW-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21326,bmse001154,BMET001154
RECUKUPTGUEGMW-UHFFFAOYSA-N,INCHI_KEY,RDKit,2015.09.2,21326,bmse001154,BMET001154
"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3",INCHI,ALATIS,1.0,21326,bmse001154,BMET001154
CC(C)=CCCC(C)CCO,SMILES_CANONICAL,RDKit,2015.09.2,21347,bmse001155,BMET001155
CC(C)=CCCC(C)CCO,SMILES_ISOMERIC,RDKit,2015.09.2,21347,bmse001155,BMET001155
CC(CCC=C(C)C)CCO,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21347,bmse001155,BMET001155
CC(CCC=C(C)C)CCO,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21347,bmse001155,BMET001155
"InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3",INCHI,OpenBabel,2.3.2,21347,bmse001155,BMET001155
"InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3",INCHI,PUBCHEM_IUPAC,na,21347,bmse001155,BMET001155
"InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3",INCHI,RDKit,2015.09.2,21347,bmse001155,BMET001155
OCCC(CCC=C(C)C)C,SMILES,OpenBabel,2.3.2,21347,bmse001155,BMET001155
OCCC(CCC=C(C)C)C,SMILES,RDKit,2015.09.2,21347,bmse001155,BMET001155
OCCC(CCC=C(C)C)C,SMILES_CANONICAL,OpenBabel,2.3.2,21347,bmse001155,BMET001155
QMVPMAAFGQKVCJ-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,21347,bmse001155,BMET001155
QMVPMAAFGQKVCJ-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21347,bmse001155,BMET001155
QMVPMAAFGQKVCJ-UHFFFAOYSA-N,INCHI_KEY,RDKit,2015.09.2,21347,bmse001155,BMET001155
"InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1",INCHI,ALATIS,1.0,21347,bmse001155,BMET001155
COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21368,bmse001156,BMET001156
COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21368,bmse001156,BMET001156
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O,SMILES,OpenBabel,2.3.2,21368,bmse001156,BMET001156
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O,SMILES_CANONICAL,OpenBabel,2.3.2,21368,bmse001156,BMET001156
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O,SMILES_CANONICAL,RDKit,2015.09.2,21368,bmse001156,BMET001156
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O,SMILES_ISOMERIC,RDKit,2015.09.2,21368,bmse001156,BMET001156
"InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3",INCHI,OpenBabel,2.3.2,21368,bmse001156,BMET001156
"InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3",INCHI,PUBCHEM_IUPAC,na,21368,bmse001156,BMET001156
"InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3",INCHI,RDKit,2015.09.2,21368,bmse001156,BMET001156
O(c1cc(C=CC(=O)CC(=O)C=Cc2cc(OC)c(O)cc2)ccc1O)C,SMILES,RDKit,2015.09.2,21368,bmse001156,BMET001156
VFLDPWHFBUODDF-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,21368,bmse001156,BMET001156
VFLDPWHFBUODDF-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21368,bmse001156,BMET001156
VFLDPWHFBUODDF-UHFFFAOYSA-N,INCHI_KEY,RDKit,2015.09.2,21368,bmse001156,BMET001156
"InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3",INCHI,ALATIS,1.0,21368,bmse001156,BMET001156
CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21389,bmse001157,BMET001157
CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1,SMILES_CANONICAL,RDKit,2015.09.2,21389,bmse001157,BMET001157
C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1,SMILES_ISOMERIC,RDKit,2015.09.2,21389,bmse001157,BMET001157
C[C@H](CC1=CC(=C(C=C1)O)O)[C@@H](C)CC2=CC(=C(C=C2)O)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21389,bmse001157,BMET001157
C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O,SMILES,OpenBabel,2.3.2,21389,bmse001157,BMET001157
C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O,SMILES_CANONICAL,OpenBabel,2.3.2,21389,bmse001157,BMET001157
HCZKYJDFEPMADG-TXEJJXNPSA-N,INCHI_KEY,OpenBabel,2.3.2,21389,bmse001157,BMET001157
HCZKYJDFEPMADG-TXEJJXNPSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21389,bmse001157,BMET001157
HCZKYJDFEPMADG-TXEJJXNPSA-N,INCHI_KEY,RDKit,2015.09.2,21389,bmse001157,BMET001157
"InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+",INCHI,OpenBabel,2.3.2,21389,bmse001157,BMET001157
"InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+",INCHI,PUBCHEM_IUPAC,na,21389,bmse001157,BMET001157
"InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+",INCHI,RDKit,2015.09.2,21389,bmse001157,BMET001157
Oc1cc(CC(C(Cc2cc(O)c(O)cc2)C)C)ccc1O,SMILES,RDKit,2015.09.2,21389,bmse001157,BMET001157
"InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+",INCHI,ALATIS,1.0,21389,bmse001157,BMET001157
CCSCCC(C(=O)O)N,SMILES,OpenBabel,2.3.2,21410,bmse001158,BMET001158
CCSCCC(C(=O)O)N,SMILES_CANONICAL,OpenBabel,2.3.2,21410,bmse001158,BMET001158
CCSCCC(C(=O)O)N,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21410,bmse001158,BMET001158
CCSCCC(C(=O)O)N,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21410,bmse001158,BMET001158
CCSCCC(N)C(=O)O,SMILES_CANONICAL,RDKit,2015.09.2,21410,bmse001158,BMET001158
CCSCCC(N)C(=O)O,SMILES_ISOMERIC,RDKit,2015.09.2,21410,bmse001158,BMET001158
GGLZPLKKBSSKCX-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,21410,bmse001158,BMET001158
GGLZPLKKBSSKCX-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21410,bmse001158,BMET001158
GGLZPLKKBSSKCX-UHFFFAOYSA-N,INCHI_KEY,RDKit,2015.09.2,21410,bmse001158,BMET001158
"InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)",INCHI,OpenBabel,2.3.2,21410,bmse001158,BMET001158
"InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)",INCHI,PUBCHEM_IUPAC,na,21410,bmse001158,BMET001158
"InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)",INCHI,RDKit,2015.09.2,21410,bmse001158,BMET001158
"InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",INCHI,ALATIS,1.0,21410,bmse001158,BMET001158
C1=CC=C(C=C1)C2=CC(=C3C=CC(=O)C=C3O2)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21431,bmse001159,BMET001159
C1=CC=C(C=C1)C2=CC(=C3C=CC(=O)C=C3O2)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21431,bmse001159,BMET001159
"InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,17H",INCHI,OpenBabel,2.3.2,21431,bmse001159,BMET001159
"InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,17H",INCHI,PUBCHEM_IUPAC,na,21431,bmse001159,BMET001159
"InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,17H",INCHI,RDKit,2015.09.2,21431,bmse001159,BMET001159
O=c1ccc2c(O)cc(-c3ccccc3)oc-2c1,SMILES_CANONICAL,RDKit,2015.09.2,21431,bmse001159,BMET001159
O=c1ccc2c(O)cc(-c3ccccc3)oc-2c1,SMILES_ISOMERIC,RDKit,2015.09.2,21431,bmse001159,BMET001159
O=c1ccc2c(c1)oc(cc2O)c1ccccc1,SMILES,OpenBabel,2.3.2,21431,bmse001159,BMET001159
O=c1ccc2c(c1)oc(cc2O)c1ccccc1,SMILES_CANONICAL,OpenBabel,2.3.2,21431,bmse001159,BMET001159
QBIVSDWHESZMSK-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,21431,bmse001159,BMET001159
QBIVSDWHESZMSK-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21431,bmse001159,BMET001159
QBIVSDWHESZMSK-UHFFFAOYSA-N,INCHI_KEY,RDKit,2015.09.2,21431,bmse001159,BMET001159
o1c2cc(=O)ccc-2c(O)cc1-c1ccccc1,SMILES,RDKit,2015.09.2,21431,bmse001159,BMET001159
"InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,17H",INCHI,ALATIS,1.0,21431,bmse001159,BMET001159
CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O,SMILES,OpenBabel,2.3.2,21452,bmse001160,BMET001160
CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O,SMILES_CANONICAL,OpenBabel,2.3.2,21452,bmse001160,BMET001160
CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21452,bmse001160,BMET001160
CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O,SMILES_CANONICAL,RDKit,2015.09.2,21452,bmse001160,BMET001160
CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21452,bmse001160,BMET001160
CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O,SMILES_ISOMERIC,RDKit,2015.09.2,21452,bmse001160,BMET001160
"InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)",INCHI,OpenBabel,2.3.2,21452,bmse001160,BMET001160
"InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)",INCHI,PUBCHEM_IUPAC,na,21452,bmse001160,BMET001160
"InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)",INCHI,RDKit,2015.09.2,21452,bmse001160,BMET001160
O1CCC(NC(=O)CC(=O)CCCCCCCCC)C1=O,SMILES,RDKit,2015.09.2,21452,bmse001160,BMET001160
PHSRRHGYXQCRPU-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,21452,bmse001160,BMET001160
PHSRRHGYXQCRPU-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21452,bmse001160,BMET001160
PHSRRHGYXQCRPU-UHFFFAOYSA-N,INCHI_KEY,RDKit,2015.09.2,21452,bmse001160,BMET001160
"InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1",INCHI,ALATIS,1.0,21452,bmse001160,BMET001160
BAQCROVBDNBEEB-UBYUBLNFSA-N,INCHI_KEY,OpenBabel,2.3.2,21473,bmse001161,BMET001161
BAQCROVBDNBEEB-UBYUBLNFSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21473,bmse001161,BMET001161
BAQCROVBDNBEEB-UBYUBLNFSA-N,INCHI_KEY,RDKit,2015.09.2,21473,bmse001161,BMET001161
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC2C(C(C(OC2O)CO)O)O)I)N(C)C(=O)C)I,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21473,bmse001161,BMET001161
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)N[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)I)N(C)C(=O)C)I,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21473,bmse001161,BMET001161
CC(=O)Nc1c(I)c(C(=O)NC2C(O)OC(CO)C(O)C2O)c(I)c(N(C)C(C)=O)c1I,SMILES_CANONICAL,RDKit,2015.09.2,21473,bmse001161,BMET001161
CC(=O)Nc1c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(I)c(N(C)C(C)=O)c1I,SMILES_ISOMERIC,RDKit,2015.09.2,21473,bmse001161,BMET001161
Ic1c(C(=O)NC2C(O)C(O)C(CO)OC2O)c(I)c(NC(=O)C)c(I)c1N(C)C(=O)C,SMILES,RDKit,2015.09.2,21473,bmse001161,BMET001161
"InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18?/m1/s1",INCHI,OpenBabel,2.3.2,21473,bmse001161,BMET001161
"InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18?/m1/s1",INCHI,PUBCHEM_IUPAC,na,21473,bmse001161,BMET001161
"InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18?/m1/s1",INCHI,RDKit,2015.09.2,21473,bmse001161,BMET001161
"InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18-/m1/s1",INCHI,ALATIS,1,21473,bmse001161,BMET001161
OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)c1c(I)c(NC(=O)C)c(c(c1I)N(C(=O)C)C)I,SMILES,OpenBabel,2.3.2,21473,bmse001161,BMET001161
OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)c1c(I)c(NC(=O)C)c(c(c1I)N(C(=O)C)C)I,SMILES_CANONICAL,OpenBabel,2.3.2,21473,bmse001161,BMET001161
C1=CC=C2C=CC=C2C=C1,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21494,bmse001162,BMET001162
C1=CC=C2C=CC=C2C=C1,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21494,bmse001162,BMET001162
CUFNKYGDVFVPHO-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,21494,bmse001162,BMET001162
CUFNKYGDVFVPHO-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21494,bmse001162,BMET001162
CUFNKYGDVFVPHO-UHFFFAOYSA-N,INCHI_KEY,RDKit,2015.09.2,21494,bmse001162,BMET001162
InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H,INCHI,OpenBabel,2.3.2,21494,bmse001162,BMET001162
InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H,INCHI,PUBCHEM_IUPAC,na,21494,bmse001162,BMET001162
InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H,INCHI,RDKit,2015.09.2,21494,bmse001162,BMET001162
c12cccc-1ccccc2,SMILES,RDKit,2015.09.2,21494,bmse001162,BMET001162
c1ccc2c(cc1)ccc2,SMILES,OpenBabel,2.3.2,21494,bmse001162,BMET001162
c1ccc2c(cc1)ccc2,SMILES_CANONICAL,OpenBabel,2.3.2,21494,bmse001162,BMET001162
c1ccc2cccc-2cc1,SMILES_CANONICAL,RDKit,2015.09.2,21494,bmse001162,BMET001162
c1ccc2cccc-2cc1,SMILES_ISOMERIC,RDKit,2015.09.2,21494,bmse001162,BMET001162
InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H,INCHI,ALATIS,1.0,21494,bmse001162,BMET001162
CCCCCCCCCCCCCCCCCCOCC(CO)O,SMILES,OpenBabel,2.3.2,21515,bmse001163,BMET001163
CCCCCCCCCCCCCCCCCCOCC(CO)O,SMILES_CANONICAL,OpenBabel,2.3.2,21515,bmse001163,BMET001163
CCCCCCCCCCCCCCCCCCOCC(CO)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21515,bmse001163,BMET001163
CCCCCCCCCCCCCCCCCCOCC(CO)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21515,bmse001163,BMET001163
CCCCCCCCCCCCCCCCCCOCC(O)CO,SMILES_CANONICAL,RDKit,2015.09.2,21515,bmse001163,BMET001163
CCCCCCCCCCCCCCCCCCOCC(O)CO,SMILES_ISOMERIC,RDKit,2015.09.2,21515,bmse001163,BMET001163
"InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3",INCHI,OpenBabel,2.3.2,21515,bmse001163,BMET001163
"InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3",INCHI,PUBCHEM_IUPAC,na,21515,bmse001163,BMET001163
"InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3",INCHI,RDKit,2015.09.2,21515,bmse001163,BMET001163
O(CCCCCCCCCCCCCCCCCC)CC(O)CO,SMILES,RDKit,2015.09.2,21515,bmse001163,BMET001163
OGBUMNBNEWYMNJ-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,21515,bmse001163,BMET001163
OGBUMNBNEWYMNJ-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21515,bmse001163,BMET001163
OGBUMNBNEWYMNJ-UHFFFAOYSA-N,INCHI_KEY,RDKit,2015.09.2,21515,bmse001163,BMET001163
"InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3/t21-/m0/s1",INCHI,ALATIS,1.0,21515,bmse001163,BMET001163
CC12CCC3C(C1CC(C2O)O)CC(=O)C4=C3C=CC(=C4)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21535,bmse001164,BMET001164
CC12CCC3c4ccc(O)cc4C(=O)CC3C1CC(O)C2O,SMILES_CANONICAL,RDKit,2015.09.2,21535,bmse001164,BMET001164
C[C@]12CC[C@@H]3c4ccc(O)cc4C(=O)C[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O,SMILES_ISOMERIC,RDKit,2015.09.2,21535,bmse001164,BMET001164
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CC(=O)C4=C3C=CC(=C4)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21535,bmse001164,BMET001164
"InChI=1S/C18H22O4/c1-18-5-4-11-10-3-2-9(19)6-13(10)15(20)7-12(11)14(18)8-16(21)17(18)22/h2-3,6,11-12,14,16-17,19,21-22H,4-5,7-8H2,1H3/t11-,12-,14+,16-,17+,18+/m1/s1",INCHI,OpenBabel,2.3.2,21535,bmse001164,BMET001164
"InChI=1S/C18H22O4/c1-18-5-4-11-10-3-2-9(19)6-13(10)15(20)7-12(11)14(18)8-16(21)17(18)22/h2-3,6,11-12,14,16-17,19,21-22H,4-5,7-8H2,1H3/t11-,12-,14+,16-,17+,18+/m1/s1",INCHI,PUBCHEM_IUPAC,na,21535,bmse001164,BMET001164
"InChI=1S/C18H22O4/c1-18-5-4-11-10-3-2-9(19)6-13(10)15(20)7-12(11)14(18)8-16(21)17(18)22/h2-3,6,11-12,14,16-17,19,21-22H,4-5,7-8H2,1H3/t11-,12-,14+,16-,17+,18+/m1/s1",INCHI,RDKit,2015.09.2,21535,bmse001164,BMET001164
OC1C2(C)C(C3C(CC2)c2c(cc(O)cc2)C(=O)C3)CC1O,SMILES,RDKit,2015.09.2,21535,bmse001164,BMET001164
Oc1ccc2c(c1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C,SMILES,OpenBabel,2.3.2,21535,bmse001164,BMET001164
Oc1ccc2c(c1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C,SMILES_CANONICAL,OpenBabel,2.3.2,21535,bmse001164,BMET001164
PYFIDTBVOMQKDC-XCYHEEQWSA-N,INCHI_KEY,OpenBabel,2.3.2,21535,bmse001164,BMET001164
PYFIDTBVOMQKDC-XCYHEEQWSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21535,bmse001164,BMET001164
PYFIDTBVOMQKDC-XCYHEEQWSA-N,INCHI_KEY,RDKit,2015.09.2,21535,bmse001164,BMET001164
"InChI=1S/C18H22O4/c1-18-5-4-11-10-3-2-9(19)6-13(10)15(20)7-12(11)14(18)8-16(21)17(18)22/h2-3,6,11-12,14,16-17,19,21-22H,4-5,7-8H2,1H3/t11-,12-,14+,16-,17+,18+/m1/s1",INCHI,ALATIS,1.0,21535,bmse001164,BMET001164
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21556,bmse001165,BMET001165
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21556,bmse001165,BMET001165
CC(C)CCCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,SMILES_CANONICAL,RDKit,2015.09.2,21556,bmse001165,BMET001165
CC(C)CCCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,SMILES_ISOMERIC,RDKit,2015.09.2,21556,bmse001165,BMET001165
CC(CCCC(C1CCC2C1(C)CCC1C2CCC2C1(C)CCC(C2)O)C)C,SMILES,OpenBabel,2.3.2,21556,bmse001165,BMET001165
CC(CCCC(C1CCC2C1(C)CCC1C2CCC2C1(C)CCC(C2)O)C)C,SMILES_CANONICAL,OpenBabel,2.3.2,21556,bmse001165,BMET001165
"InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3",INCHI,OpenBabel,2.3.2,21556,bmse001165,BMET001165
"InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3",INCHI,PUBCHEM_IUPAC,na,21556,bmse001165,BMET001165
"InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3",INCHI,RDKit,2015.09.2,21556,bmse001165,BMET001165
OC1CC2C(C)(C3C(C4C(C)(C(C(CCCC(C)C)C)CC4)CC3)CC2)CC1,SMILES,RDKit,2015.09.2,21556,bmse001165,BMET001165
QYIXCDOBOSTCEI-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,21556,bmse001165,BMET001165
QYIXCDOBOSTCEI-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21556,bmse001165,BMET001165
QYIXCDOBOSTCEI-UHFFFAOYSA-N,INCHI_KEY,RDKit,2015.09.2,21556,bmse001165,BMET001165
"InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20-,21+,22+,23+,24-,25-,26+,27+/m0/s1",INCHI,ALATIS,1.0,21556,bmse001165,BMET001165
BYHDDXPKOZIZRV-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,21575,bmse001166,BMET001166
BYHDDXPKOZIZRV-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21575,bmse001166,BMET001166
BYHDDXPKOZIZRV-UHFFFAOYSA-N,INCHI_KEY,RDKit,2015.09.2,21575,bmse001166,BMET001166
C1=CC=C(C=C1)CCCCC(=O)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21575,bmse001166,BMET001166
C1=CC=C(C=C1)CCCCC(=O)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21575,bmse001166,BMET001166
"InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)",INCHI,OpenBabel,2.3.2,21575,bmse001166,BMET001166
"InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)",INCHI,PUBCHEM_IUPAC,na,21575,bmse001166,BMET001166
"InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)",INCHI,RDKit,2015.09.2,21575,bmse001166,BMET001166
O=C(O)CCCCc1ccccc1,SMILES_CANONICAL,RDKit,2015.09.2,21575,bmse001166,BMET001166
O=C(O)CCCCc1ccccc1,SMILES_ISOMERIC,RDKit,2015.09.2,21575,bmse001166,BMET001166
OC(=O)CCCCc1ccccc1,SMILES,OpenBabel,2.3.2,21575,bmse001166,BMET001166
OC(=O)CCCCc1ccccc1,SMILES,RDKit,2015.09.2,21575,bmse001166,BMET001166
OC(=O)CCCCc1ccccc1,SMILES_CANONICAL,OpenBabel,2.3.2,21575,bmse001166,BMET001166
"InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)",INCHI,ALATIS,1.0,21575,bmse001166,BMET001166
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21596,bmse001167,BMET001167
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21596,bmse001167,BMET001167
IYRMWMYZSQPJKC-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,21596,bmse001167,BMET001167
IYRMWMYZSQPJKC-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21596,bmse001167,BMET001167
IYRMWMYZSQPJKC-UHFFFAOYSA-N,INCHI_KEY,RDKit,2015.09.2,21596,bmse001167,BMET001167
"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",INCHI,OpenBabel,2.3.2,21596,bmse001167,BMET001167
"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",INCHI,PUBCHEM_IUPAC,na,21596,bmse001167,BMET001167
"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",INCHI,RDKit,2015.09.2,21596,bmse001167,BMET001167
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,SMILES_CANONICAL,RDKit,2015.09.2,21596,bmse001167,BMET001167
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,SMILES_ISOMERIC,RDKit,2015.09.2,21596,bmse001167,BMET001167
Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O,SMILES,OpenBabel,2.3.2,21596,bmse001167,BMET001167
Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O,SMILES_CANONICAL,OpenBabel,2.3.2,21596,bmse001167,BMET001167
o1c2c(c(=O)c(O)c1-c1ccc(O)cc1)c(O)cc(O)c2,SMILES,RDKit,2015.09.2,21596,bmse001167,BMET001167
"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",INCHI,ALATIS,1.0,21596,bmse001167,BMET001167
CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21617,bmse001168,BMET001168
CCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,SMILES_CANONICAL,RDKit,2015.09.2,21617,bmse001168,BMET001168
CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,SMILES_ISOMERIC,RDKit,2015.09.2,21617,bmse001168,BMET001168
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])O,SMILES,OpenBabel,2.3.2,21617,bmse001168,BMET001168
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])O,SMILES_CANONICAL,OpenBabel,2.3.2,21617,bmse001168,BMET001168
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21617,bmse001168,BMET001168
"InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/t21-/m1/s1",INCHI,OpenBabel,2.3.2,21617,bmse001168,BMET001168
"InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/t21-/m1/s1",INCHI,PUBCHEM_IUPAC,na,21617,bmse001168,BMET001168
"InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/t21-/m1/s1",INCHI,RDKit,2015.09.2,21617,bmse001168,BMET001168
P(OCC[N+](C)(C)C)(OCC(O)COC(=O)CCCCCCCCCCCCC)([O-])=O,SMILES,RDKit,2015.09.2,21617,bmse001168,BMET001168
VXUOFDJKYGDUJI-OAQYLSRUSA-N,INCHI_KEY,OpenBabel,2.3.2,21617,bmse001168,BMET001168
VXUOFDJKYGDUJI-OAQYLSRUSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21617,bmse001168,BMET001168
VXUOFDJKYGDUJI-OAQYLSRUSA-N,INCHI_KEY,RDKit,2015.09.2,21617,bmse001168,BMET001168
"InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/t21-/m1/s1",INCHI,ALATIS,1.0,21617,bmse001168,BMET001168
CC12CC(=O)C3C(CCC4CC(O)CCC43C)C1CCC2=O,SMILES_CANONICAL,RDKit,2015.09.2,21637,bmse001169,BMET001169
CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4=O)C)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21637,bmse001169,BMET001169
C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O,SMILES_ISOMERIC,RDKit,2015.09.2,21637,bmse001169,BMET001169
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4=O)C)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21637,bmse001169,BMET001169
IUNYGQONJQTULL-UKZLPJRTSA-N,INCHI_KEY,OpenBabel,2.3.2,21637,bmse001169,BMET001169
IUNYGQONJQTULL-UKZLPJRTSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21637,bmse001169,BMET001169
IUNYGQONJQTULL-UKZLPJRTSA-N,INCHI_KEY,RDKit,2015.09.2,21637,bmse001169,BMET001169
"InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1",INCHI,OpenBabel,2.3.2,21637,bmse001169,BMET001169
"InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1",INCHI,PUBCHEM_IUPAC,na,21637,bmse001169,BMET001169
"InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1",INCHI,RDKit,2015.09.2,21637,bmse001169,BMET001169
O=C1C2C3(C)C(CCC2C2C(C)(C1)C(=O)CC2)CC(O)CC3,SMILES,RDKit,2015.09.2,21637,bmse001169,BMET001169
O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CCC2=O)C)C,SMILES,OpenBabel,2.3.2,21637,bmse001169,BMET001169
O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CCC2=O)C)C,SMILES_CANONICAL,OpenBabel,2.3.2,21637,bmse001169,BMET001169
"InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1",INCHI,ALATIS,1.0,21637,bmse001169,BMET001169
AYEXSTRNLGYBSQ-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,21658,bmse001170,BMET001170
AYEXSTRNLGYBSQ-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21658,bmse001170,BMET001170
AYEXSTRNLGYBSQ-UHFFFAOYSA-N,INCHI_KEY,RDKit,2015.09.2,21658,bmse001170,BMET001170
CC(=O)C1(CCC2C1(CC(=O)C3C2CCC4C3(CCC(C4)O)C)C)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21658,bmse001170,BMET001170
CC(=O)C1(CCC2C1(CC(=O)C3C2CCC4C3(CCC(C4)O)C)C)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21658,bmse001170,BMET001170
CC(=O)C1(O)CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC21C,SMILES_CANONICAL,RDKit,2015.09.2,21658,bmse001170,BMET001170
CC(=O)C1(O)CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC21C,SMILES_ISOMERIC,RDKit,2015.09.2,21658,bmse001170,BMET001170
"InChI=1S/C21H32O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-16,18,23,25H,4-11H2,1-3H3",INCHI,OpenBabel,2.3.2,21658,bmse001170,BMET001170
"InChI=1S/C21H32O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-16,18,23,25H,4-11H2,1-3H3",INCHI,PUBCHEM_IUPAC,na,21658,bmse001170,BMET001170
"InChI=1S/C21H32O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-16,18,23,25H,4-11H2,1-3H3",INCHI,RDKit,2015.09.2,21658,bmse001170,BMET001170
OC1(C(=O)C)C2(C)C(C3C(C4(C)C(CC3)CC(O)CC4)C(=O)C2)CC1,SMILES,RDKit,2015.09.2,21658,bmse001170,BMET001170
OC1CCC2(C(C1)CCC1C2C(=O)CC2(C1CCC2(O)C(=O)C)C)C,SMILES,OpenBabel,2.3.2,21658,bmse001170,BMET001170
OC1CCC2(C(C1)CCC1C2C(=O)CC2(C1CCC2(O)C(=O)C)C)C,SMILES_CANONICAL,OpenBabel,2.3.2,21658,bmse001170,BMET001170
"InChI=1S/C21H32O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-16,18,23,25H,4-11H2,1-3H3/t13-,14-,15+,16-,18+,19+,20-,21+/m0/s1",INCHI,ALATIS,1.0,21658,bmse001170,BMET001170
CC(=O)C1(CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21679,bmse001171,BMET001171
CC(=O)C1(CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21679,bmse001171,BMET001171
CC(=O)C1(O)CCC2C3CCC4CC(O)CCC4(C)C3CCC21C,SMILES_CANONICAL,RDKit,2015.09.2,21679,bmse001171,BMET001171
CC(=O)C1(O)CCC2C3CCC4CC(O)CCC4(C)C3CCC21C,SMILES_ISOMERIC,RDKit,2015.09.2,21679,bmse001171,BMET001171
"InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3",INCHI,OpenBabel,2.3.2,21679,bmse001171,BMET001171
"InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3",INCHI,PUBCHEM_IUPAC,na,21679,bmse001171,BMET001171
"InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3",INCHI,RDKit,2015.09.2,21679,bmse001171,BMET001171
LKQDFQLSEHWIRK-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,21679,bmse001171,BMET001171
LKQDFQLSEHWIRK-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21679,bmse001171,BMET001171
LKQDFQLSEHWIRK-UHFFFAOYSA-N,INCHI_KEY,RDKit,2015.09.2,21679,bmse001171,BMET001171
OC1(C(=O)C)C2(C)C(C3C(C4(C)C(CC3)CC(O)CC4)CC2)CC1,SMILES,RDKit,2015.09.2,21679,bmse001171,BMET001171
OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2(O)C(=O)C)C)C,SMILES,OpenBabel,2.3.2,21679,bmse001171,BMET001171
OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2(O)C(=O)C)C)C,SMILES_CANONICAL,OpenBabel,2.3.2,21679,bmse001171,BMET001171
"InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3/t14-,15+,16-,17-,18-,19+,20+,21+/m0/s1",INCHI,ALATIS,1.0,21679,bmse001171,BMET001171
CC12CCC3C(C1CCC2=O)CCC4=CC=CC=C34,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21700,bmse001172,BMET001172
CC12CCC3c4ccccc4CCC3C1CCC2=O,SMILES_CANONICAL,RDKit,2015.09.2,21700,bmse001172,BMET001172
C[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CCC2=O,SMILES_ISOMERIC,RDKit,2015.09.2,21700,bmse001172,BMET001172
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC=CC=C34,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21700,bmse001172,BMET001172
"InChI=1S/C18H22O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-5,14-16H,6-11H2,1H3/t14-,15-,16+,18+/m1/s1",INCHI,OpenBabel,2.3.2,21700,bmse001172,BMET001172
"InChI=1S/C18H22O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-5,14-16H,6-11H2,1H3/t14-,15-,16+,18+/m1/s1",INCHI,PUBCHEM_IUPAC,na,21700,bmse001172,BMET001172
"InChI=1S/C18H22O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-5,14-16H,6-11H2,1H3/t14-,15-,16+,18+/m1/s1",INCHI,RDKit,2015.09.2,21700,bmse001172,BMET001172
LGHBWDKMGOIZKH-CBZIJGRNSA-N,INCHI_KEY,OpenBabel,2.3.2,21700,bmse001172,BMET001172
LGHBWDKMGOIZKH-CBZIJGRNSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21700,bmse001172,BMET001172
LGHBWDKMGOIZKH-CBZIJGRNSA-N,INCHI_KEY,RDKit,2015.09.2,21700,bmse001172,BMET001172
O=C1C2(C)C(C3C(CC2)c2c(cccc2)CC3)CC1,SMILES,RDKit,2015.09.2,21700,bmse001172,BMET001172
O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cccc2,SMILES,OpenBabel,2.3.2,21700,bmse001172,BMET001172
O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cccc2,SMILES_CANONICAL,OpenBabel,2.3.2,21700,bmse001172,BMET001172
"InChI=1S/C18H22O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-5,14-16H,6-11H2,1H3/t14-,15-,16+,18+/m1/s1",INCHI,ALATIS,1.0,21700,bmse001172,BMET001172
COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21721,bmse001173,BMET001173
COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21721,bmse001173,BMET001173
COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1,SMILES_CANONICAL,RDKit,2015.09.2,21721,bmse001173,BMET001173
COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1,SMILES_ISOMERIC,RDKit,2015.09.2,21721,bmse001173,BMET001173
COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O,SMILES,OpenBabel,2.3.2,21721,bmse001173,BMET001173
COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O,SMILES_CANONICAL,OpenBabel,2.3.2,21721,bmse001173,BMET001173
"InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3",INCHI,OpenBabel,2.3.2,21721,bmse001173,BMET001173
"InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3",INCHI,PUBCHEM_IUPAC,na,21721,bmse001173,BMET001173
"InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3",INCHI,RDKit,2015.09.2,21721,bmse001173,BMET001173
WUADCCWRTIWANL-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,21721,bmse001173,BMET001173
WUADCCWRTIWANL-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21721,bmse001173,BMET001173
WUADCCWRTIWANL-UHFFFAOYSA-N,INCHI_KEY,RDKit,2015.09.2,21721,bmse001173,BMET001173
o1c2c(c(=O)c(-c3ccc(OC)cc3)c1)c(O)cc(O)c2,SMILES,RDKit,2015.09.2,21721,bmse001173,BMET001173
"InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3",INCHI,ALATIS,1.0,21721,bmse001173,BMET001173
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21742,bmse001174,BMET001174
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21742,bmse001174,BMET001174
"InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H",INCHI,OpenBabel,2.3.2,21742,bmse001174,BMET001174
"InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H",INCHI,PUBCHEM_IUPAC,na,21742,bmse001174,BMET001174
"InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H",INCHI,RDKit,2015.09.2,21742,bmse001174,BMET001174
O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,SMILES_CANONICAL,RDKit,2015.09.2,21742,bmse001174,BMET001174
O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,SMILES_ISOMERIC,RDKit,2015.09.2,21742,bmse001174,BMET001174
Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O,SMILES,OpenBabel,2.3.2,21742,bmse001174,BMET001174
Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O,SMILES_CANONICAL,OpenBabel,2.3.2,21742,bmse001174,BMET001174
TZBJGXHYKVUXJN-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,21742,bmse001174,BMET001174
TZBJGXHYKVUXJN-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21742,bmse001174,BMET001174
TZBJGXHYKVUXJN-UHFFFAOYSA-N,INCHI_KEY,RDKit,2015.09.2,21742,bmse001174,BMET001174
o1c2c(c(=O)c(-c3ccc(O)cc3)c1)c(O)cc(O)c2,SMILES,RDKit,2015.09.2,21742,bmse001174,BMET001174
"InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H",INCHI,ALATIS,1.0,21742,bmse001174,BMET001174
CC(C(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)N)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21763,bmse001175,BMET001175
CC(O)C(N)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O,SMILES_CANONICAL,RDKit,2015.09.2,21763,bmse001175,BMET001175
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,SMILES_ISOMERIC,RDKit,2015.09.2,21763,bmse001175,BMET001175
C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21763,bmse001175,BMET001175
IESDGNYHXIOKRW-YXMSTPNBSA-N,INCHI_KEY,OpenBabel,2.3.2,21763,bmse001175,BMET001175
IESDGNYHXIOKRW-YXMSTPNBSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21763,bmse001175,BMET001175
IESDGNYHXIOKRW-YXMSTPNBSA-N,INCHI_KEY,RDKit,2015.09.2,21763,bmse001175,BMET001175
"InChI=1S/C21H40N8O6/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12-,13+,14+,15+,16+/m1/s1",INCHI,OpenBabel,2.3.2,21763,bmse001175,BMET001175
"InChI=1S/C21H40N8O6/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12-,13+,14+,15+,16+/m1/s1",INCHI,PUBCHEM_IUPAC,na,21763,bmse001175,BMET001175
"InChI=1S/C21H40N8O6/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12-,13+,14+,15+,16+/m1/s1",INCHI,RDKit,2015.09.2,21763,bmse001175,BMET001175
NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCCN=C(N)N)NC(=O)[C@H]([C@H](O)C)N,SMILES,OpenBabel,2.3.2,21763,bmse001175,BMET001175
NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCCN=C(N)N)NC(=O)[C@H]([C@H](O)C)N,SMILES_CANONICAL,OpenBabel,2.3.2,21763,bmse001175,BMET001175
O=C(N1C(C(=O)NC(CCCN=C(N)N)C(O)=O)CCC1)C(NC(=O)C(N)C(O)C)CCCCN,SMILES,RDKit,2015.09.2,21763,bmse001175,BMET001175
"InChI=1S/C21H40N8O6/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12-,13+,14+,15+,16+/m1/s1",INCHI,ALATIS,1.0,21763,bmse001175,BMET001175
"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",INCHI,OpenBabel,2.3.2,21784,bmse001176,BMET001176
"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",INCHI,RDKit,2015.09.2,21784,bmse001176,BMET001176
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,SMILES_CANONICAL,RDKit,2015.09.2,21784,bmse001176,BMET001176
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,SMILES_ISOMERIC,RDKit,2015.09.2,21784,bmse001176,BMET001176
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,SMILES,OpenBabel,2.3.2,21784,bmse001176,BMET001176
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,SMILES_CANONICAL,OpenBabel,2.3.2,21784,bmse001176,BMET001176
REFJWTPEDVJJIY-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,21784,bmse001176,BMET001176
REFJWTPEDVJJIY-UHFFFAOYSA-N,INCHI_KEY,RDKit,2015.09.2,21784,bmse001176,BMET001176
o1c2c(c(=O)c(O)c1-c1cc(O)c(O)cc1)c(O)cc(O)c2,SMILES,RDKit,2015.09.2,21784,bmse001176,BMET001176
"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",INCHI,ALATIS,1.0,21784,bmse001176,BMET001176
C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)c(C)c3C=C,SMILES_CANONICAL,RDKit,2015.09.2,21805,bmse001177,BMET001177
C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)c(C)c3C=C,SMILES_ISOMERIC,RDKit,2015.09.2,21805,bmse001177,BMET001177
C=Cc1c2[nH]c(c1C)/C=C/1\N=C(C(=C1C)CCC(=O)O)/C=C/1\N=C(/C=c/3\[nH]/c(=C\2)/c(C)c3C=C)C(=C1CCC(=O)O)C,SMILES,OpenBabel,2.3.2,21805,bmse001177,BMET001177
C=Cc1c2[nH]c(c1C)/C=C/1\N=C(C(=C1C)CCC(=O)O)/C=C/1\N=C(/C=c/3\[nH]/c(=C\2)/c(C)c3C=C)C(=C1CCC(=O)O)C,SMILES_CANONICAL,OpenBabel,2.3.2,21805,bmse001177,BMET001177
CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C=C)C)C=C,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21805,bmse001177,BMET001177
CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C=C)C)C=C,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21805,bmse001177,BMET001177
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)",INCHI,PUBCHEM_IUPAC,na,21805,bmse001177,BMET001177
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13+,26-13+,27-14+,28-15-,29-14+,30-15-,31-16-,32-16-",INCHI,RDKit,2015.09.2,21805,bmse001177,BMET001177
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",INCHI,OpenBabel,2.3.2,21805,bmse001177,BMET001177
OC(=O)CCc1c2nc(c1C)cc1[nH]c(c(C=C)c1C)cc1[nH]c(c(C=C)c1C)cc1nc(c(CCC(O)=O)c1C)c2,SMILES,RDKit,2015.09.2,21805,bmse001177,BMET001177
ZCFFYALKHPIRKJ-BBUPWFJUSA-N,INCHI_KEY,RDKit,2015.09.2,21805,bmse001177,BMET001177
ZCFFYALKHPIRKJ-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21805,bmse001177,BMET001177
ZCFFYALKHPIRKJ-UJJXFSCMSA-N,INCHI_KEY,OpenBabel,2.3.2,21805,bmse001177,BMET001177
"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",INCHI,ALATIS,1.0,21805,bmse001177,BMET001177
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,SMILES,OpenBabel,2.3.2,21826,bmse001178,BMET001178
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,SMILES_CANONICAL,OpenBabel,2.3.2,21826,bmse001178,BMET001178
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21826,bmse001178,BMET001178
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,SMILES_ISOMERIC,RDKit,2016.03.1,21826,bmse001178,BMET001178
CCCCCC=CCC=CCC=CCC=CCCCC(=O)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21826,bmse001178,BMET001178
CCCCCC=CCC=CCC=CCC=CCCCC(=O)O,SMILES_CANONICAL,RDKit,2016.03.1,21826,bmse001178,BMET001178
"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9+,13-12+,16-15-",INCHI,RDKit,2016.03.1,21826,bmse001178,BMET001178
"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",INCHI,OpenBabel,2.3.2,21826,bmse001178,BMET001178
"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",INCHI,PUBCHEM_IUPAC,na,21826,bmse001178,BMET001178
"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",INCHI,ALATIS,1,21826,bmse001178,BMET001178
OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,SMILES,RDKit,2016.03.1,21826,bmse001178,BMET001178
YZXBAPSDXZZRGB-DOFZRALJSA-N,INCHI_KEY,OpenBabel,2.3.2,21826,bmse001178,BMET001178
YZXBAPSDXZZRGB-DOFZRALJSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21826,bmse001178,BMET001178
YZXBAPSDXZZRGB-MSMXDPMDSA-N,INCHI_KEY,RDKit,2016.03.1,21826,bmse001178,BMET001178
C1C(C(C(C=C1C(=O)O)O)O)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21847,bmse001179,BMET001179
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21847,bmse001179,BMET001179
"InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1",INCHI,OpenBabel,2.3.2,21847,bmse001179,BMET001179
"InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1",INCHI,PUBCHEM_IUPAC,na,21847,bmse001179,BMET001179
"InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1",INCHI,RDKit,2016.03.1,21847,bmse001179,BMET001179
JXOHGGNKMLTUBP-HSUXUTPPSA-N,INCHI_KEY,OpenBabel,2.3.2,21847,bmse001179,BMET001179
JXOHGGNKMLTUBP-HSUXUTPPSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21847,bmse001179,BMET001179
JXOHGGNKMLTUBP-HSUXUTPPSA-N,INCHI_KEY,RDKit,2016.03.1,21847,bmse001179,BMET001179
O=C(O)C1=CC(O)C(O)C(O)C1,SMILES_CANONICAL,RDKit,2016.03.1,21847,bmse001179,BMET001179
O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,SMILES_ISOMERIC,RDKit,2016.03.1,21847,bmse001179,BMET001179
OC1C(O)CC(C(O)=O)=CC1O,SMILES,RDKit,2016.03.1,21847,bmse001179,BMET001179
O[C@@H]1CC(=C[C@H]([C@H]1O)O)C(=O)O,SMILES,OpenBabel,2.3.2,21847,bmse001179,BMET001179
O[C@@H]1CC(=C[C@H]([C@H]1O)O)C(=O)O,SMILES_CANONICAL,OpenBabel,2.3.2,21847,bmse001179,BMET001179
"InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1",INCHI,ALATIS,1.0,21847,bmse001179,BMET001179
CC(C)C12CCC(C)(O)C1C2.O,SMILES_CANONICAL,RDKit,2016.03.1,21868,bmse001180,BMET001180
CC(C)C12CCC(C)(O)C1C2.O,SMILES_ISOMERIC,RDKit,2016.03.1,21868,bmse001180,BMET001180
CC(C12CCC(C2C1)(C)O)C.O,SMILES,OpenBabel,2.3.2,21868,bmse001180,BMET001180
CC(C12CCC(C2C1)(C)O)C.O,SMILES_CANONICAL,OpenBabel,2.3.2,21868,bmse001180,BMET001180
"InChI=1S/C10H18O.H2O/c1-7(2)10-5-4-9(3,11)8(10)6-10;/h7-8,11H,4-6H2,1-3H3;1H2",INCHI,OpenBabel,2.3.2,21868,bmse001180,BMET001180
"InChI=1S/C10H18O.H2O/c1-7(2)10-5-4-9(3,11)8(10)6-10;/h7-8,11H,4-6H2,1-3H3;1H2",INCHI,RDKit,2016.03.1,21868,bmse001180,BMET001180
OC1(C)C2C(C(C)C)(C2)CC1.O,SMILES,RDKit,2016.03.1,21868,bmse001180,BMET001180
PILXJZCIDZQCRA-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,21868,bmse001180,BMET001180
PILXJZCIDZQCRA-UHFFFAOYSA-N,INCHI_KEY,RDKit,2016.03.1,21868,bmse001180,BMET001180
"InChI=1S/C10H18O.H2O/c1-7(2)10-5-4-9(3,11)8(10)6-10;/h7-8,11H,4-6H2,1-3H3;1H2/t8-,9-,10-;/m1./s1",INCHI,ALATIS,1.0,21868,bmse001180,BMET001180
CC(C)CC=O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21889,bmse001181,BMET001181
CC(C)CC=O,SMILES_CANONICAL,RDKit,2016.03.1,21889,bmse001181,BMET001181
CC(C)CC=O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21889,bmse001181,BMET001181
CC(C)CC=O,SMILES_ISOMERIC,RDKit,2016.03.1,21889,bmse001181,BMET001181
"InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3",INCHI,OpenBabel,2.3.2,21889,bmse001181,BMET001181
"InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3",INCHI,PUBCHEM_IUPAC,na,21889,bmse001181,BMET001181
"InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3",INCHI,RDKit,2016.03.1,21889,bmse001181,BMET001181
O=CCC(C)C,SMILES,OpenBabel,2.3.2,21889,bmse001181,BMET001181
O=CCC(C)C,SMILES,RDKit,2016.03.1,21889,bmse001181,BMET001181
O=CCC(C)C,SMILES_CANONICAL,OpenBabel,2.3.2,21889,bmse001181,BMET001181
YGHRJJRRZDOVPD-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,21889,bmse001181,BMET001181
YGHRJJRRZDOVPD-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21889,bmse001181,BMET001181
YGHRJJRRZDOVPD-UHFFFAOYSA-N,INCHI_KEY,RDKit,2016.03.1,21889,bmse001181,BMET001181
"InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3",INCHI,ALATIS,1.0,21889,bmse001181,BMET001181
CN(C)CC1=CNC2=CC=CC=C21,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21910,bmse001182,BMET001182
CN(C)CC1=CNC2=CC=CC=C21,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21910,bmse001182,BMET001182
CN(C)Cc1c[nH]c2ccccc12,SMILES_CANONICAL,RDKit,2016.03.1,21910,bmse001182,BMET001182
CN(C)Cc1c[nH]c2ccccc12,SMILES_ISOMERIC,RDKit,2016.03.1,21910,bmse001182,BMET001182
CN(Cc1c[nH]c2c1cccc2)C,SMILES,OpenBabel,2.3.2,21910,bmse001182,BMET001182
CN(Cc1c[nH]c2c1cccc2)C,SMILES_CANONICAL,OpenBabel,2.3.2,21910,bmse001182,BMET001182
"InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3",INCHI,OpenBabel,2.3.2,21910,bmse001182,BMET001182
"InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3",INCHI,PUBCHEM_IUPAC,na,21910,bmse001182,BMET001182
"InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3",INCHI,RDKit,2016.03.1,21910,bmse001182,BMET001182
N(Cc1c2c([nH]c1)cccc2)(C)C,SMILES,RDKit,2016.03.1,21910,bmse001182,BMET001182
OCDGBSUVYYVKQZ-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,21910,bmse001182,BMET001182
OCDGBSUVYYVKQZ-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21910,bmse001182,BMET001182
OCDGBSUVYYVKQZ-UHFFFAOYSA-N,INCHI_KEY,RDKit,2016.03.1,21910,bmse001182,BMET001182
"InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3",INCHI,ALATIS,1.0,21910,bmse001182,BMET001182
CC1(C(=O)O)CCCC2(C)c3cc(O)ccc3CCC12,SMILES_CANONICAL,RDKit,2016.03.1,21931,bmse001183,BMET001183
CC12CCCC(C1CCC3=C2C=C(C=C3)O)(C)C(=O)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21931,bmse001183,BMET001183
C[C@]1(C(=O)O)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12,SMILES_ISOMERIC,RDKit,2016.03.1,21931,bmse001183,BMET001183
C[C@]12CCC[C@]([C@@H]1CCC3=C2C=C(C=C3)O)(C)C(=O)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21931,bmse001183,BMET001183
"InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1",INCHI,OpenBabel,2.3.2,21931,bmse001183,BMET001183
"InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1",INCHI,PUBCHEM_IUPAC,na,21931,bmse001183,BMET001183
"InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1",INCHI,RDKit,2016.03.1,21931,bmse001183,BMET001183
OC(=O)C1(C)C2C(C)(CCC1)c1c(ccc(O)c1)CC2,SMILES,RDKit,2016.03.1,21931,bmse001183,BMET001183
Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)O,SMILES,OpenBabel,2.3.2,21931,bmse001183,BMET001183
Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)O,SMILES_CANONICAL,OpenBabel,2.3.2,21931,bmse001183,BMET001183
VJILEYKNALCDDV-OIISXLGYSA-N,INCHI_KEY,OpenBabel,2.3.2,21931,bmse001183,BMET001183
VJILEYKNALCDDV-OIISXLGYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21931,bmse001183,BMET001183
VJILEYKNALCDDV-OIISXLGYSA-N,INCHI_KEY,RDKit,2016.03.1,21931,bmse001183,BMET001183
"InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1",INCHI,ALATIS,1.0,21931,bmse001183,BMET001183
CC1C(C(C(C(O1)OC2=CC=CC3=C2C4=C5C6=C(C=CC(=C6C(=O)O4)C)OC(=O)C5=C3O)OC7C(C(C(C(O7)C)O)OC)O)O)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21952,bmse001184,BMET001184
COC1C(O)C(C)OC(OC2C(Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)OC(C)C(O)C2O)C1O,SMILES_CANONICAL,RDKit,2016.03.1,21952,bmse001184,BMET001184
CO[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O)C)Oc2cccc3c2c2oc(=O)c4c5c2c(c3O)c(=O)oc5ccc4C)O[C@@H]([C@@H]1O)C,SMILES,OpenBabel,2.3.2,21952,bmse001184,BMET001184
CO[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O)C)Oc2cccc3c2c2oc(=O)c4c5c2c(c3O)c(=O)oc5ccc4C)O[C@@H]([C@@H]1O)C,SMILES_CANONICAL,OpenBabel,2.3.2,21952,bmse001184,BMET001184
CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@H]2[C@H](Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)O[C@H](C)[C@H](O)[C@@H]2O)[C@@H]1O,SMILES_ISOMERIC,RDKit,2016.03.1,21952,bmse001184,BMET001184
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC3=C2C4=C5C6=C(C=CC(=C6C(=O)O4)C)OC(=O)C5=C3O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)OC)O)O)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21952,bmse001184,BMET001184
"InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1",INCHI,OpenBabel,2.3.2,21952,bmse001184,BMET001184
"InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1",INCHI,PUBCHEM_IUPAC,na,21952,bmse001184,BMET001184
"InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1",INCHI,RDKit,2016.03.1,21952,bmse001184,BMET001184
O(C1C(O)C(O)C(C)OC1Oc1c2c3oc(=O)c4c5c3c(c(O)c2ccc1)c(=O)oc5ccc4C)C1OC(C)C(O)C(OC)C1O,SMILES,RDKit,2016.03.1,21952,bmse001184,BMET001184
PONPPNYZKHNPKZ-RYBWXQSLSA-N,INCHI_KEY,OpenBabel,2.3.2,21952,bmse001184,BMET001184
PONPPNYZKHNPKZ-RYBWXQSLSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21952,bmse001184,BMET001184
PONPPNYZKHNPKZ-RYBWXQSLSA-N,INCHI_KEY,RDKit,2016.03.1,21952,bmse001184,BMET001184
"InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1",INCHI,ALATIS,1.0,21952,bmse001184,BMET001184
CC1(C2CCC(O1)(CC2)C)C,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21973,bmse001185,BMET001185
CC1(C2CCC(O1)(CC2)C)C,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21973,bmse001185,BMET001185
CC12CCC(CC1)C(C)(C)O2,SMILES_CANONICAL,RDKit,2016.03.1,21973,bmse001185,BMET001185
CC12CCC(CC1)C(C)(C)O2,SMILES_ISOMERIC,RDKit,2016.03.1,21973,bmse001185,BMET001185
CC12CCC(CC1)C(O2)(C)C,SMILES,OpenBabel,2.3.2,21973,bmse001185,BMET001185
CC12CCC(CC1)C(O2)(C)C,SMILES_CANONICAL,OpenBabel,2.3.2,21973,bmse001185,BMET001185
"InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3",INCHI,OpenBabel,2.3.2,21973,bmse001185,BMET001185
"InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3",INCHI,PUBCHEM_IUPAC,na,21973,bmse001185,BMET001185
"InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3",INCHI,RDKit,2016.03.1,21973,bmse001185,BMET001185
O1C2(C)CCC(C1(C)C)CC2,SMILES,RDKit,2016.03.1,21973,bmse001185,BMET001185
WEEGYLXZBRQIMU-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,21973,bmse001185,BMET001185
WEEGYLXZBRQIMU-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21973,bmse001185,BMET001185
WEEGYLXZBRQIMU-UHFFFAOYSA-N,INCHI_KEY,RDKit,2016.03.1,21973,bmse001185,BMET001185
"InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+",INCHI,ALATIS,1.0,21973,bmse001185,BMET001185
C1(C(C)C)CC=C(C)C=C1,SMILES,RDKit,2016.03.1,21994,bmse001186,BMET001186
CC1=CCC(C(C)C)C=C1,SMILES_CANONICAL,RDKit,2016.03.1,21994,bmse001186,BMET001186
CC1=CCC(C=C1)C(C)C,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,21994,bmse001186,BMET001186
CC1=CC[C@@H](C=C1)C(C)C,SMILES,OpenBabel,2.3.2,21994,bmse001186,BMET001186
CC1=CC[C@@H](C=C1)C(C)C,SMILES_CANONICAL,OpenBabel,2.3.2,21994,bmse001186,BMET001186
CC1=CC[C@@H](C=C1)C(C)C,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,21994,bmse001186,BMET001186
CC1=CC[C@H](C(C)C)C=C1,SMILES_ISOMERIC,RDKit,2016.03.1,21994,bmse001186,BMET001186
"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1",INCHI,OpenBabel,2.3.2,21994,bmse001186,BMET001186
"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1",INCHI,PUBCHEM_IUPAC,na,21994,bmse001186,BMET001186
"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1",INCHI,RDKit,2016.03.1,21994,bmse001186,BMET001186
OGLDWXZKYODSOB-SNVBAGLBSA-N,INCHI_KEY,OpenBabel,2.3.2,21994,bmse001186,BMET001186
OGLDWXZKYODSOB-SNVBAGLBSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,21994,bmse001186,BMET001186
OGLDWXZKYODSOB-SNVBAGLBSA-N,INCHI_KEY,RDKit,2016.03.1,21994,bmse001186,BMET001186
"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1",INCHI,ALATIS,1.0,21994,bmse001186,BMET001186
CC1=CC(=O)c2c(C1=O)cccc2O,SMILES,OpenBabel,2.3.2,22015,bmse001187,BMET001187
CC1=CC(=O)c2c(C1=O)cccc2O,SMILES_CANONICAL,OpenBabel,2.3.2,22015,bmse001187,BMET001187
CC1=CC(=O)c2c(O)cccc2C1=O,SMILES_CANONICAL,RDKit,2016.03.1,22015,bmse001187,BMET001187
CC1=CC(=O)c2c(O)cccc2C1=O,SMILES_ISOMERIC,RDKit,2016.03.1,22015,bmse001187,BMET001187
"InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3",INCHI,OpenBabel,2.3.2,22015,bmse001187,BMET001187
"InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3",INCHI,RDKit,2016.03.1,22015,bmse001187,BMET001187
O=C1c2c(c(O)ccc2)C(=O)C=C1C,SMILES,RDKit,2016.03.1,22015,bmse001187,BMET001187
VCMMXZQDRFWYSE-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,22015,bmse001187,BMET001187
VCMMXZQDRFWYSE-UHFFFAOYSA-N,INCHI_KEY,RDKit,2016.03.1,22015,bmse001187,BMET001187
"InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3",INCHI,ALATIS,1.0,22015,bmse001187,BMET001187
C=CCC1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,22036,bmse001188,BMET001188
C=CCC1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,22036,bmse001188,BMET001188
C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1,SMILES_CANONICAL,RDKit,2016.03.1,22036,bmse001188,BMET001188
C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1,SMILES_ISOMERIC,RDKit,2016.03.1,22036,bmse001188,BMET001188
C=CCc1ccc(c(c1)c1ccc(c(c1)CC=C)O)O,SMILES,OpenBabel,2.3.2,22036,bmse001188,BMET001188
C=CCc1ccc(c(c1)c1ccc(c(c1)CC=C)O)O,SMILES_CANONICAL,OpenBabel,2.3.2,22036,bmse001188,BMET001188
FVYXIJYOAGAUQK-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,22036,bmse001188,BMET001188
FVYXIJYOAGAUQK-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,22036,bmse001188,BMET001188
FVYXIJYOAGAUQK-UHFFFAOYSA-N,INCHI_KEY,RDKit,2016.03.1,22036,bmse001188,BMET001188
"InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2",INCHI,OpenBabel,2.3.2,22036,bmse001188,BMET001188
"InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2",INCHI,PUBCHEM_IUPAC,na,22036,bmse001188,BMET001188
"InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2",INCHI,RDKit,2016.03.1,22036,bmse001188,BMET001188
Oc1c(-c2cc(CC=C)c(O)cc2)cc(CC=C)cc1,SMILES,RDKit,2016.03.1,22036,bmse001188,BMET001188
"InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2",INCHI,ALATIS,1.0,22036,bmse001188,BMET001188
C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,22057,bmse001189,BMET001189
C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,22057,bmse001189,BMET001189
C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1,SMILES_CANONICAL,RDKit,2016.03.1,22057,bmse001189,BMET001189
C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1,SMILES_ISOMERIC,RDKit,2016.03.1,22057,bmse001189,BMET001189
C=CCc1ccc(c(c1)c1cc(CC=C)ccc1O)O,SMILES,OpenBabel,2.3.2,22057,bmse001189,BMET001189
C=CCc1ccc(c(c1)c1cc(CC=C)ccc1O)O,SMILES_CANONICAL,OpenBabel,2.3.2,22057,bmse001189,BMET001189
"InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2",INCHI,OpenBabel,2.3.2,22057,bmse001189,BMET001189
"InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2",INCHI,PUBCHEM_IUPAC,na,22057,bmse001189,BMET001189
"InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2",INCHI,RDKit,2016.03.1,22057,bmse001189,BMET001189
Oc1c(-c2cc(CC=C)ccc2O)cc(CC=C)cc1,SMILES,RDKit,2016.03.1,22057,bmse001189,BMET001189
VVOAZFWZEDHOOU-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,22057,bmse001189,BMET001189
VVOAZFWZEDHOOU-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,22057,bmse001189,BMET001189
VVOAZFWZEDHOOU-UHFFFAOYSA-N,INCHI_KEY,RDKit,2016.03.1,22057,bmse001189,BMET001189
"InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2",INCHI,ALATIS,1.0,22057,bmse001189,BMET001189
AFSDNFLWKVMVRB-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,22078,bmse001190,BMET001190
AFSDNFLWKVMVRB-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,22078,bmse001190,BMET001190
AFSDNFLWKVMVRB-UHFFFAOYSA-N,INCHI_KEY,RDKit,2016.03.1,22078,bmse001190,BMET001190
C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,22078,bmse001190,BMET001190
C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,22078,bmse001190,BMET001190
"InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H",INCHI,OpenBabel,2.3.2,22078,bmse001190,BMET001190
"InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H",INCHI,PUBCHEM_IUPAC,na,22078,bmse001190,BMET001190
"InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H",INCHI,RDKit,2016.03.1,22078,bmse001190,BMET001190
O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23,SMILES_CANONICAL,RDKit,2016.03.1,22078,bmse001190,BMET001190
O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23,SMILES_ISOMERIC,RDKit,2016.03.1,22078,bmse001190,BMET001190
Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O,SMILES,OpenBabel,2.3.2,22078,bmse001190,BMET001190
Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O,SMILES_CANONICAL,OpenBabel,2.3.2,22078,bmse001190,BMET001190
o1c2c3c4c(cc(O)c(O)c4oc(=O)c3cc(O)c2O)c1=O,SMILES,RDKit,2016.03.1,22078,bmse001190,BMET001190
"InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H",INCHI,ALATIS,1.0,22078,bmse001190,BMET001190
CC1=CC=C(O1)C=O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,22099,bmse001191,BMET001191
CC1=CC=C(O1)C=O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,22099,bmse001191,BMET001191
Cc1ccc(C=O)o1,SMILES_CANONICAL,RDKit,2016.03.1,22099,bmse001191,BMET001191
Cc1ccc(C=O)o1,SMILES_ISOMERIC,RDKit,2016.03.1,22099,bmse001191,BMET001191
Cc1ccc(o1)C=O,SMILES,OpenBabel,2.3.2,22099,bmse001191,BMET001191
Cc1ccc(o1)C=O,SMILES_CANONICAL,OpenBabel,2.3.2,22099,bmse001191,BMET001191
"InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3",INCHI,OpenBabel,2.3.2,22099,bmse001191,BMET001191
"InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3",INCHI,PUBCHEM_IUPAC,na,22099,bmse001191,BMET001191
"InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3",INCHI,RDKit,2016.03.1,22099,bmse001191,BMET001191
OUDFNZMQXZILJD-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,22099,bmse001191,BMET001191
OUDFNZMQXZILJD-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,22099,bmse001191,BMET001191
OUDFNZMQXZILJD-UHFFFAOYSA-N,INCHI_KEY,RDKit,2016.03.1,22099,bmse001191,BMET001191
o1c(C)ccc1C=O,SMILES,RDKit,2016.03.1,22099,bmse001191,BMET001191
"InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3",INCHI,ALATIS,1.0,22099,bmse001191,BMET001191
C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,22120,bmse001192,BMET001192
C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,22120,bmse001192,BMET001192
Clc1c(Oc2c(O)cc(Cl)cc2)ccc(Cl)c1,SMILES,RDKit,2016.03.1,22120,bmse001192,BMET001192
Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl,SMILES,OpenBabel,2.3.2,22120,bmse001192,BMET001192
Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl,SMILES_CANONICAL,OpenBabel,2.3.2,22120,bmse001192,BMET001192
"InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H",INCHI,OpenBabel,2.3.2,22120,bmse001192,BMET001192
"InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H",INCHI,PUBCHEM_IUPAC,na,22120,bmse001192,BMET001192
"InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H",INCHI,RDKit,2016.03.1,22120,bmse001192,BMET001192
Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,SMILES_CANONICAL,RDKit,2016.03.1,22120,bmse001192,BMET001192
Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,SMILES_ISOMERIC,RDKit,2016.03.1,22120,bmse001192,BMET001192
XEFQLINVKFYRCS-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,22120,bmse001192,BMET001192
XEFQLINVKFYRCS-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,22120,bmse001192,BMET001192
XEFQLINVKFYRCS-UHFFFAOYSA-N,INCHI_KEY,RDKit,2016.03.1,22120,bmse001192,BMET001192
"InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H",INCHI,ALATIS,1.0,22120,bmse001192,BMET001192
COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1.[Cl-],SMILES,OpenBabel,2.3.2,22141,bmse001193,BMET001193
COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1.[Cl-],SMILES_CANONICAL,OpenBabel,2.3.2,22141,bmse001193,BMET001193
COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-],SMILES_CANONICAL,RDKit,2016.03.1,22141,bmse001193,BMET001193
COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-],SMILES_ISOMERIC,RDKit,2016.03.1,22141,bmse001193,BMET001193
"InChI=1S/C20H18NO4.ClH/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;/h3-4,7-10H,5-6,11H2,1-2H3;1H/q+1;/p-1",INCHI,OpenBabel,2.3.2,22141,bmse001193,BMET001193
"InChI=1S/C20H18NO4.ClH/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;/h3-4,7-10H,5-6,11H2,1-2H3;1H/q+1;/p-1",INCHI,RDKit,2016.03.1,22141,bmse001193,BMET001193
VKJGBAJNNALVAV-UHFFFAOYSA-M,INCHI_KEY,OpenBabel,2.3.2,22141,bmse001193,BMET001193
VKJGBAJNNALVAV-UHFFFAOYSA-M,INCHI_KEY,RDKit,2016.03.1,22141,bmse001193,BMET001193
[Cl-].O1c2cc3c(cc2OC1)CC[n+]1c-3cc2c(c1)c(OC)c(OC)cc2,SMILES,RDKit,2016.03.1,22141,bmse001193,BMET001193
"InChI=1S/C20H18NO4.ClH/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;/h3-4,7-10H,5-6,11H2,1-2H3;1H/q+1;/p-1",INCHI,ALATIS,1.0,22141,bmse001193,BMET001193
COC(=O)C1=CC=C(C=C1)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,22162,bmse001194,BMET001194
COC(=O)C1=CC=C(C=C1)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,22162,bmse001194,BMET001194
COC(=O)c1ccc(O)cc1,SMILES_CANONICAL,RDKit,2016.03.1,22162,bmse001194,BMET001194
COC(=O)c1ccc(O)cc1,SMILES_ISOMERIC,RDKit,2016.03.1,22162,bmse001194,BMET001194
COC(=O)c1ccc(cc1)O,SMILES,OpenBabel,2.3.2,22162,bmse001194,BMET001194
COC(=O)c1ccc(cc1)O,SMILES_CANONICAL,OpenBabel,2.3.2,22162,bmse001194,BMET001194
"InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3",INCHI,OpenBabel,2.3.2,22162,bmse001194,BMET001194
"InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3",INCHI,PUBCHEM_IUPAC,na,22162,bmse001194,BMET001194
"InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3",INCHI,RDKit,2016.03.1,22162,bmse001194,BMET001194
LXCFILQKKLGQFO-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,22162,bmse001194,BMET001194
LXCFILQKKLGQFO-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,22162,bmse001194,BMET001194
LXCFILQKKLGQFO-UHFFFAOYSA-N,INCHI_KEY,RDKit,2016.03.1,22162,bmse001194,BMET001194
O(C(=O)c1ccc(O)cc1)C,SMILES,RDKit,2016.03.1,22162,bmse001194,BMET001194
"InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3",INCHI,ALATIS,1.0,22162,bmse001194,BMET001194
C=CCC1=CC=CC=C1O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,22183,bmse001195,BMET001195
C=CCC1=CC=CC=C1O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,22183,bmse001195,BMET001195
C=CCc1ccccc1O,SMILES,OpenBabel,2.3.2,22183,bmse001195,BMET001195
C=CCc1ccccc1O,SMILES_CANONICAL,OpenBabel,2.3.2,22183,bmse001195,BMET001195
C=CCc1ccccc1O,SMILES_CANONICAL,RDKit,2016.03.1,22183,bmse001195,BMET001195
C=CCc1ccccc1O,SMILES_ISOMERIC,RDKit,2016.03.1,22183,bmse001195,BMET001195
"InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2",INCHI,OpenBabel,2.3.2,22183,bmse001195,BMET001195
"InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2",INCHI,PUBCHEM_IUPAC,na,22183,bmse001195,BMET001195
"InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2",INCHI,RDKit,2016.03.1,22183,bmse001195,BMET001195
Oc1c(CC=C)cccc1,SMILES,RDKit,2016.03.1,22183,bmse001195,BMET001195
QIRNGVVZBINFMX-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,22183,bmse001195,BMET001195
QIRNGVVZBINFMX-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,22183,bmse001195,BMET001195
QIRNGVVZBINFMX-UHFFFAOYSA-N,INCHI_KEY,RDKit,2016.03.1,22183,bmse001195,BMET001195
"InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2",INCHI,ALATIS,1.0,22183,bmse001195,BMET001195
BEJNERDRQOWKJM-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,22204,bmse001196,BMET001196
BEJNERDRQOWKJM-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,22204,bmse001196,BMET001196
BEJNERDRQOWKJM-UHFFFAOYSA-N,INCHI_KEY,RDKit,2016.03.1,22204,bmse001196,BMET001196
C1=C(OC=C(C1=O)O)CO,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,22204,bmse001196,BMET001196
C1=C(OC=C(C1=O)O)CO,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,22204,bmse001196,BMET001196
"InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2",INCHI,OpenBabel,2.3.2,22204,bmse001196,BMET001196
"InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2",INCHI,PUBCHEM_IUPAC,na,22204,bmse001196,BMET001196
"InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2",INCHI,RDKit,2016.03.1,22204,bmse001196,BMET001196
O=c1cc(CO)occ1O,SMILES_CANONICAL,RDKit,2016.03.1,22204,bmse001196,BMET001196
O=c1cc(CO)occ1O,SMILES_ISOMERIC,RDKit,2016.03.1,22204,bmse001196,BMET001196
OCc1occ(c(=O)c1)O,SMILES,OpenBabel,2.3.2,22204,bmse001196,BMET001196
OCc1occ(c(=O)c1)O,SMILES_CANONICAL,OpenBabel,2.3.2,22204,bmse001196,BMET001196
o1c(CO)cc(=O)c(O)c1,SMILES,RDKit,2016.03.1,22204,bmse001196,BMET001196
"InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2",INCHI,ALATIS,1.0,22204,bmse001196,BMET001196
CC1=C(C(=C(C2=C1COC2=O)O)C/C=C(\C)/CCC(=O)O)OC,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,22225,bmse001197,BMET001197
CC1=C(C(=C(C2=C1COC2=O)O)CC=C(C)CCC(=O)O)OC,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,22225,bmse001197,BMET001197
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,SMILES_ISOMERIC,RDKit,2016.03.1,22225,bmse001197,BMET001197
COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2,SMILES_CANONICAL,RDKit,2016.03.1,22225,bmse001197,BMET001197
COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O,SMILES,OpenBabel,2.3.2,22225,bmse001197,BMET001197
COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O,SMILES_CANONICAL,OpenBabel,2.3.2,22225,bmse001197,BMET001197
HPNSFSBZBAHARI-RUDMXATFSA-N,INCHI_KEY,OpenBabel,2.3.2,22225,bmse001197,BMET001197
HPNSFSBZBAHARI-RUDMXATFSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,22225,bmse001197,BMET001197
HPNSFSBZBAHARI-RUDMXATFSA-N,INCHI_KEY,RDKit,2016.03.1,22225,bmse001197,BMET001197
"InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+",INCHI,OpenBabel,2.3.2,22225,bmse001197,BMET001197
"InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+",INCHI,PUBCHEM_IUPAC,na,22225,bmse001197,BMET001197
"InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+",INCHI,RDKit,2016.03.1,22225,bmse001197,BMET001197
O1Cc2c(c(O)c(CC=C(CCC(O)=O)C)c(OC)c2C)C1=O,SMILES,RDKit,2016.03.1,22225,bmse001197,BMET001197
"InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+",INCHI,ALATIS,1.0,22225,bmse001197,BMET001197
C1CC2=CC=CC3=C2C1=CC=C3,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,22246,bmse001198,BMET001198
C1CC2=CC=CC3=C2C1=CC=C3,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,22246,bmse001198,BMET001198
CWRYPZZKDGJXCA-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,22246,bmse001198,BMET001198
CWRYPZZKDGJXCA-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,22246,bmse001198,BMET001198
CWRYPZZKDGJXCA-UHFFFAOYSA-N,INCHI_KEY,RDKit,2016.03.1,22246,bmse001198,BMET001198
"InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2",INCHI,OpenBabel,2.3.2,22246,bmse001198,BMET001198
"InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2",INCHI,PUBCHEM_IUPAC,na,22246,bmse001198,BMET001198
"InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2",INCHI,RDKit,2016.03.1,22246,bmse001198,BMET001198
c12c3cccc1cccc2CC3,SMILES,RDKit,2016.03.1,22246,bmse001198,BMET001198
c1cc2c3c(cccc3c1)CC2,SMILES_CANONICAL,RDKit,2016.03.1,22246,bmse001198,BMET001198
c1cc2c3c(cccc3c1)CC2,SMILES_ISOMERIC,RDKit,2016.03.1,22246,bmse001198,BMET001198
c1cc2cccc3c2c(c1)CC3,SMILES,OpenBabel,2.3.2,22246,bmse001198,BMET001198
c1cc2cccc3c2c(c1)CC3,SMILES_CANONICAL,OpenBabel,2.3.2,22246,bmse001198,BMET001198
"InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2",INCHI,ALATIS,1.0,22246,bmse001198,BMET001198
CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-],SMILES_CANONICAL,PUBCHEM_OPENEYE,na,22267,bmse001199,BMET001199
CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-],SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,22267,bmse001199,BMET001199
CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-],SMILES_CANONICAL,RDKit,2016.03.1,22267,bmse001199,BMET001199
CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-],SMILES_ISOMERIC,RDKit,2016.03.1,22267,bmse001199,BMET001199
CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.[Cl-],SMILES,OpenBabel,2.3.2,22267,bmse001199,BMET001199
CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.[Cl-],SMILES_CANONICAL,OpenBabel,2.3.2,22267,bmse001199,BMET001199
"InChI=1S/C23H42N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;/h15-17,19-20H,4-14,18,21-22H2,1-3H3;1H/q+1;/p-1",INCHI,OpenBabel,2.3.2,22267,bmse001199,BMET001199
"InChI=1S/C23H42N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;/h15-17,19-20H,4-14,18,21-22H2,1-3H3;1H/q+1;/p-1",INCHI,PUBCHEM_IUPAC,na,22267,bmse001199,BMET001199
"InChI=1S/C23H42N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;/h15-17,19-20H,4-14,18,21-22H2,1-3H3;1H/q+1;/p-1",INCHI,RDKit,2016.03.1,22267,bmse001199,BMET001199
OCBHHZMJRVXXQK-UHFFFAOYSA-M,INCHI_KEY,OpenBabel,2.3.2,22267,bmse001199,BMET001199
OCBHHZMJRVXXQK-UHFFFAOYSA-M,INCHI_KEY,PUBCHEM_IUPAC,na,22267,bmse001199,BMET001199
OCBHHZMJRVXXQK-UHFFFAOYSA-M,INCHI_KEY,RDKit,2016.03.1,22267,bmse001199,BMET001199
[Cl-].[N+](CCCCCCCCCCCCCC)(Cc1ccccc1)(C)C,SMILES,RDKit,2016.03.1,22267,bmse001199,BMET001199
"InChI=1S/C23H42N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;/h15-17,19-20H,4-14,18,21-22H2,1-3H3;1H/q+1;/p-1",INCHI,ALATIS,1.0,22267,bmse001199,BMET001199
C(COCCOCCN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,22288,bmse001200,BMET001200
C(COCCOCCN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,22288,bmse001200,BMET001200
DEFVIWRASFVYLL-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,22288,bmse001200,BMET001200
DEFVIWRASFVYLL-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,22288,bmse001200,BMET001200
DEFVIWRASFVYLL-UHFFFAOYSA-N,INCHI_KEY,RDKit,2016.03.1,22288,bmse001200,BMET001200
"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",INCHI,OpenBabel,2.3.2,22288,bmse001200,BMET001200
"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",INCHI,PUBCHEM_IUPAC,na,22288,bmse001200,BMET001200
"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",INCHI,RDKit,2016.03.1,22288,bmse001200,BMET001200
O(CCN(CC(O)=O)CC(O)=O)CCOCCN(CC(O)=O)CC(O)=O,SMILES,RDKit,2016.03.1,22288,bmse001200,BMET001200
O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,SMILES_CANONICAL,RDKit,2016.03.1,22288,bmse001200,BMET001200
O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,SMILES_ISOMERIC,RDKit,2016.03.1,22288,bmse001200,BMET001200
OC(=O)CN(CC(=O)O)CCOCCOCCN(CC(=O)O)CC(=O)O,SMILES,OpenBabel,2.3.2,22288,bmse001200,BMET001200
OC(=O)CN(CC(=O)O)CCOCCOCCN(CC(=O)O)CC(=O)O,SMILES_CANONICAL,OpenBabel,2.3.2,22288,bmse001200,BMET001200
"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",INCHI,ALATIS,1.0,22288,bmse001200,BMET001200
BTLXPCBPYBNQNR-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,22308,bmse001201,BMET001201
BTLXPCBPYBNQNR-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,22308,bmse001201,BMET001201
BTLXPCBPYBNQNR-UHFFFAOYSA-N,INCHI_KEY,RDKit,2016.03.1,22308,bmse001201,BMET001201
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,22308,bmse001201,BMET001201
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,22308,bmse001201,BMET001201
"InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H",INCHI,OpenBabel,2.3.2,22308,bmse001201,BMET001201
"InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H",INCHI,PUBCHEM_IUPAC,na,22308,bmse001201,BMET001201
"InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H",INCHI,RDKit,2016.03.1,22308,bmse001201,BMET001201
O=C1c2c(cccc2O)C(=O)c2c1cccc2,SMILES,RDKit,2016.03.1,22308,bmse001201,BMET001201
O=C1c2ccccc2C(=O)c2c(O)cccc21,SMILES_CANONICAL,RDKit,2016.03.1,22308,bmse001201,BMET001201
O=C1c2ccccc2C(=O)c2c(O)cccc21,SMILES_ISOMERIC,RDKit,2016.03.1,22308,bmse001201,BMET001201
Oc1cccc2c1C(=O)c1ccccc1C2=O,SMILES,OpenBabel,2.3.2,22308,bmse001201,BMET001201
Oc1cccc2c1C(=O)c1ccccc1C2=O,SMILES_CANONICAL,OpenBabel,2.3.2,22308,bmse001201,BMET001201
"InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H",INCHI,ALATIS,1.0,22308,bmse001201,BMET001201
C=C(C)C1CC=C(C)C(=O)C1,SMILES_CANONICAL,RDKit,2016.03.1,22329,bmse001202,BMET001202
C=C(C)[C@@H]1CC=C(C)C(=O)C1,SMILES_ISOMERIC,RDKit,2016.03.1,22329,bmse001202,BMET001202
CC(=C)[C@@H]1CC=C(C(=O)C1)C,SMILES,OpenBabel,2.3.2,22329,bmse001202,BMET001202
CC(=C)[C@@H]1CC=C(C(=O)C1)C,SMILES_CANONICAL,OpenBabel,2.3.2,22329,bmse001202,BMET001202
CC1=CCC(CC1=O)C(=C)C,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,22329,bmse001202,BMET001202
CC1=CC[C@H](CC1=O)C(=C)C,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,22329,bmse001202,BMET001202
"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1",INCHI,OpenBabel,2.3.2,22329,bmse001202,BMET001202
"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1",INCHI,PUBCHEM_IUPAC,na,22329,bmse001202,BMET001202
"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1",INCHI,RDKit,2016.03.1,22329,bmse001202,BMET001202
O=C1CC(C(C)=C)CC=C1C,SMILES,RDKit,2016.03.1,22329,bmse001202,BMET001202
ULDHMXUKGWMISQ-SECBINFHSA-N,INCHI_KEY,OpenBabel,2.3.2,22329,bmse001202,BMET001202
ULDHMXUKGWMISQ-SECBINFHSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,22329,bmse001202,BMET001202
ULDHMXUKGWMISQ-SECBINFHSA-N,INCHI_KEY,RDKit,2016.03.1,22329,bmse001202,BMET001202
"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1",INCHI,ALATIS,1.0,22329,bmse001202,BMET001202
CC1=C(O)C(=O)C(C)O1,SMILES_CANONICAL,RDKit,2016.03.1,22350,bmse001203,BMET001203
CC1=C(O)C(=O)C(C)O1,SMILES_ISOMERIC,RDKit,2016.03.1,22350,bmse001203,BMET001203
CC1C(=O)C(=C(O1)C)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,22350,bmse001203,BMET001203
CC1C(=O)C(=C(O1)C)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,22350,bmse001203,BMET001203
CC1OC(=C(C1=O)O)C,SMILES,OpenBabel,2.3.2,22350,bmse001203,BMET001203
CC1OC(=C(C1=O)O)C,SMILES_CANONICAL,OpenBabel,2.3.2,22350,bmse001203,BMET001203
INAXVXBDKKUCGI-UHFFFAOYSA-N,INCHI_KEY,OpenBabel,2.3.2,22350,bmse001203,BMET001203
INAXVXBDKKUCGI-UHFFFAOYSA-N,INCHI_KEY,PUBCHEM_IUPAC,na,22350,bmse001203,BMET001203
INAXVXBDKKUCGI-UHFFFAOYSA-N,INCHI_KEY,RDKit,2016.03.1,22350,bmse001203,BMET001203
"InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3",INCHI,OpenBabel,2.3.2,22350,bmse001203,BMET001203
"InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3",INCHI,PUBCHEM_IUPAC,na,22350,bmse001203,BMET001203
"InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3",INCHI,RDKit,2016.03.1,22350,bmse001203,BMET001203
O1C(C)C(=O)C(O)=C1C,SMILES,RDKit,2016.03.1,22350,bmse001203,BMET001203
"InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3/t3-/m1/s1",INCHI,ALATIS,1.0,22350,bmse001203,BMET001203
CC1(C(=O)O)CC2C=CC1C2,SMILES,RDKit,2017.09.3,22373,bmse001204,BMET001204
CC1(C(=O)O)CC2C=CC1C2,SMILES_CANONICAL,RDKit,2017.09.3,22373,bmse001204,BMET001204
CC1(C(=O)O)CC2C=CC1C2,SMILES_ISOMERIC,RDKit,2017.09.3,22373,bmse001204,BMET001204
CC1(CC2CC1C=C2)C(=O)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,22373,bmse001204,BMET001204
C[C@]1(CC2CC1C=C2)C(=O)O,SMILES,OpenBabel,2.3.2,22373,bmse001204,BMET001204
C[C@]1(CC2CC1C=C2)C(=O)O,SMILES_CANONICAL,OpenBabel,2.3.2,22373,bmse001204,BMET001204
"InChI=1S/C9H12O2/c1-9(8(10)11)5-6-2-3-7(9)4-6/h2-3,6-7H,4-5H2,1H3,(H,10,11)/t6-,7+,9+/m0/s1",InChI,ALATIS,na,22373,bmse001204,BMET001204
"InChI=1S/C9H12O2/c1-9(8(10)11)5-6-2-3-7(9)4-6/h2-3,6-7H,4-5H2,1H3,(H,10,11)/t6?,7?,9-/m1/s1",InChI,OpenBabel,2.3.2,22373,bmse001204,BMET001204
JIHFJSOMLKXSSQ-QXUHLLMWSA-N,InChI_KEY,OpenBabel,2.3.2,22373,bmse001204,BMET001204
CCCC(C(=O)O)N,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,22397,bmse001205,BMET001205
CCCC(N)C(=O)O,SMILES,RDKit,2017.09.3,22397,bmse001205,BMET001205
CCCC(N)C(=O)O,SMILES_CANONICAL,RDKit,2017.09.3,22397,bmse001205,BMET001205
CCCC(N)C(=O)O,SMILES_ISOMERIC,RDKit,2017.09.3,22397,bmse001205,BMET001205
CCC[C@H](C(=O)O)N,SMILES,OpenBabel,2.3.2,22397,bmse001205,BMET001205
CCC[C@H](C(=O)O)N,SMILES_CANONICAL,OpenBabel,2.3.2,22397,bmse001205,BMET001205
"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1",InChI,ALATIS,na,22397,bmse001205,BMET001205
"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1",InChI,OpenBabel,2.3.2,22397,bmse001205,BMET001205
SNDPXSYFESPGGJ-SCSAIBSYSA-N,InChI_KEY,OpenBabel,2.3.2,22397,bmse001205,BMET001205
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,22421,bmse001206,BMET001206
Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl,SMILES,OpenBabel,2.3.2,22421,bmse001206,BMET001206
Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl,SMILES_CANONICAL,OpenBabel,2.3.2,22421,bmse001206,BMET001206
"InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2",InChI,ALATIS,na,22421,bmse001206,BMET001206
"InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2",InChI,OpenBabel,2.3.2,22421,bmse001206,BMET001206
LNEPOXFFQSENCJ-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,22421,bmse001206,BMET001206
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,SMILES,RDKit,2017.09.3,22421,bmse001206,BMET001206
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,SMILES_CANONICAL,RDKit,2017.09.3,22421,bmse001206,BMET001206
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,SMILES_ISOMERIC,RDKit,2017.09.3,22421,bmse001206,BMET001206
C1=CN=CC=C1C(=O)N,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,22445,bmse001207,BMET001207
"InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)",InChI,ALATIS,na,22445,bmse001207,BMET001207
"InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)",InChI,OpenBabel,2.3.2,22445,bmse001207,BMET001207
NC(=O)c1ccncc1,SMILES,OpenBabel,2.3.2,22445,bmse001207,BMET001207
NC(=O)c1ccncc1,SMILES,RDKit,2017.09.3,22445,bmse001207,BMET001207
NC(=O)c1ccncc1,SMILES_CANONICAL,OpenBabel,2.3.2,22445,bmse001207,BMET001207
NC(=O)c1ccncc1,SMILES_CANONICAL,RDKit,2017.09.3,22445,bmse001207,BMET001207
NC(=O)c1ccncc1,SMILES_ISOMERIC,RDKit,2017.09.3,22445,bmse001207,BMET001207
VFQXVTODMYMSMJ-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,22445,bmse001207,BMET001207
C=CC(=C)CCC=C(C)C,SMILES,OpenBabel,2.3.2,22469,bmse001208,BMET001208
C=CC(=C)CCC=C(C)C,SMILES,RDKit,2017.09.3,22469,bmse001208,BMET001208
C=CC(=C)CCC=C(C)C,SMILES_CANONICAL,OpenBabel,2.3.2,22469,bmse001208,BMET001208
C=CC(=C)CCC=C(C)C,SMILES_CANONICAL,RDKit,2017.09.3,22469,bmse001208,BMET001208
C=CC(=C)CCC=C(C)C,SMILES_ISOMERIC,RDKit,2017.09.3,22469,bmse001208,BMET001208
"InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3",InChI,ALATIS,na,22469,bmse001208,BMET001208
UAHWPYUMFXYFJY-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,22469,bmse001208,BMET001208
CC(C)NCC(C1=CC(=C(C=C1)O)O)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,22493,bmse001209,BMET001209
CC(C)NCC(O)c1ccc(O)c(O)c1,SMILES,RDKit,2017.09.3,22493,bmse001209,BMET001209
CC(C)NCC(O)c1ccc(O)c(O)c1,SMILES_CANONICAL,RDKit,2017.09.3,22493,bmse001209,BMET001209
CC(C)NCC(O)c1ccc(O)c(O)c1,SMILES_ISOMERIC,RDKit,2017.09.3,22493,bmse001209,BMET001209
CC(NCC(c1ccc(c(c1)O)O)O)C,SMILES,OpenBabel,2.3.2,22493,bmse001209,BMET001209
CC(NCC(c1ccc(c(c1)O)O)O)C,SMILES_CANONICAL,OpenBabel,2.3.2,22493,bmse001209,BMET001209
"InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3",InChI,OpenBabel,2.3.2,22493,bmse001209,BMET001209
"InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1",InChI,ALATIS,na,22493,bmse001209,BMET001209
JWZZKOKVBUJMES-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,22493,bmse001209,BMET001209
CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,22517,bmse001210,BMET001210
CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,SMILES,RDKit,2017.09.3,22517,bmse001210,BMET001210
CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,SMILES_CANONICAL,RDKit,2017.09.3,22517,bmse001210,BMET001210
CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,SMILES_ISOMERIC,RDKit,2017.09.3,22517,bmse001210,BMET001210
Clc1ccc(cc1)C1(O)CCN(CC1)CCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1,SMILES,OpenBabel,2.3.2,22517,bmse001210,BMET001210
Clc1ccc(cc1)C1(O)CCN(CC1)CCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1,SMILES_CANONICAL,OpenBabel,2.3.2,22517,bmse001210,BMET001210
"InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3",InChI,ALATIS,na,22517,bmse001210,BMET001210
"InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3",InChI,OpenBabel,2.3.2,22517,bmse001210,BMET001210
RDOIQAHITMMDAJ-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,22517,bmse001210,BMET001210
CC(C)NCC(C1=CC(=C(C=C1)Cl)Cl)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,22541,bmse001211,BMET001211
CC(C)NCC(O)c1ccc(Cl)c(Cl)c1,SMILES,RDKit,2017.09.3,22541,bmse001211,BMET001211
CC(C)NCC(O)c1ccc(Cl)c(Cl)c1,SMILES_CANONICAL,RDKit,2017.09.3,22541,bmse001211,BMET001211
CC(C)NCC(O)c1ccc(Cl)c(Cl)c1,SMILES_ISOMERIC,RDKit,2017.09.3,22541,bmse001211,BMET001211
CC(C)NC[C@@H](C1=CC(=C(C=C1)Cl)Cl)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,22541,bmse001211,BMET001211
CC(NC[C@@H](c1ccc(c(c1)Cl)Cl)O)C,SMILES,OpenBabel,2.3.2,22541,bmse001211,BMET001211
CC(NC[C@@H](c1ccc(c(c1)Cl)Cl)O)C,SMILES_CANONICAL,OpenBabel,2.3.2,22541,bmse001211,BMET001211
"InChI=1S/C11H15Cl2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3/t11-/m0/s1",InChI,ALATIS,na,22541,bmse001211,BMET001211
"InChI=1S/C11H15Cl2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3/t11-/m0/s1",InChI,OpenBabel,2.3.2,22541,bmse001211,BMET001211
VKMGSWIFEHZQRS-NSHDSACASA-N,InChI_KEY,OpenBabel,2.3.2,22541,bmse001211,BMET001211
CC(=O)NC1C(Oc2ccccc2[N+](=O)[O-])OC(CO)C(O)C1O,SMILES,RDKit,2017.09.3,22565,bmse001212,BMET001212
CC(=O)NC1C(Oc2ccccc2[N+](=O)[O-])OC(CO)C(O)C1O,SMILES_CANONICAL,RDKit,2017.09.3,22565,bmse001212,BMET001212
CC(=O)NC1C(Oc2ccccc2[N+](=O)[O-])OC(CO)C(O)C1O,SMILES_ISOMERIC,RDKit,2017.09.3,22565,bmse001212,BMET001212
"InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-5-3-2-4-8(9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12-,13-,14+/m1/s1",InChI,ALATIS,na,22565,bmse001212,BMET001212
"InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-5-3-2-4-8(9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12-,13-,14+/m1/s1",InChI,OpenBabel,2.3.2,22565,bmse001212,BMET001212
OC[C@H]1O[C@H](Oc2ccccc2[N+](=O)[O-])[C@@H]([C@H]([C@@H]1O)O)NC(=O)C,SMILES,OpenBabel,2.3.2,22565,bmse001212,BMET001212
OC[C@H]1O[C@H](Oc2ccccc2[N+](=O)[O-])[C@@H]([C@H]([C@@H]1O)O)NC(=O)C,SMILES_CANONICAL,OpenBabel,2.3.2,22565,bmse001212,BMET001212
PXMQUEGJJUADKD-KSTCHIGDSA-N,InChI_KEY,OpenBabel,2.3.2,22565,bmse001212,BMET001212
CC1COC2C3=C(C(=O)C=CC3=O)C3OC(=O)C4CCC5C1CCC25C43,SMILES,RDKit,2017.09.3,22589,bmse001213,BMET001213
CC1COC2C3=C(C(=O)C=CC3=O)C3OC(=O)C4CCC5C1CCC25C43,SMILES_CANONICAL,RDKit,2017.09.3,22589,bmse001213,BMET001213
CC1COC2C3=C(C(=O)C=CC3=O)C3OC(=O)C4CCC5C1CCC25C43,SMILES_ISOMERIC,RDKit,2017.09.3,22589,bmse001213,BMET001213
C[C@H]1CO[C@@H]2[C@]34[C@@H]([C@H]1CC3)CC[C@H]1[C@H]4[C@H](C3=C2C(=O)C=CC3=O)OC1=O,SMILES,OpenBabel,2.3.2,22589,bmse001213,BMET001213
C[C@H]1CO[C@@H]2[C@]34[C@@H]([C@H]1CC3)CC[C@H]1[C@H]4[C@H](C3=C2C(=O)C=CC3=O)OC1=O,SMILES_CANONICAL,OpenBabel,2.3.2,22589,bmse001213,BMET001213
"InChI=1S/C21H22O5/c1-9-8-25-19-16-14(23)5-4-13(22)15(16)18-17-11(20(24)26-18)2-3-12-10(9)6-7-21(12,17)19/h4-5,9-12,17-19H,2-3,6-8H2,1H3/t9-,10-,11-,12+,17-,18-,19-,21-/m0/s1",InChI,ALATIS,na,22589,bmse001213,BMET001213
"InChI=1S/C21H22O5/c1-9-8-25-19-16-14(23)5-4-13(22)15(16)18-17-11(20(24)26-18)2-3-12-10(9)6-7-21(12,17)19/h4-5,9-12,17-19H,2-3,6-8H2,1H3/t9-,10-,11-,12+,17-,18-,19-,21-/m0/s1",InChI,OpenBabel,2.3.2,22589,bmse001213,BMET001213
QCPDBEXGCHOIDE-ZPUAQPQFSA-N,InChI_KEY,OpenBabel,2.3.2,22589,bmse001213,BMET001213
BLGXFZZNTVWLAY-SCYLSFHTSA-N,InChI_KEY,OpenBabel,2.3.2,22613,bmse001214,BMET001214
COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21,SMILES,RDKit,2017.09.3,22613,bmse001214,BMET001214
COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21,SMILES_CANONICAL,RDKit,2017.09.3,22613,bmse001214,BMET001214
COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21,SMILES_ISOMERIC,RDKit,2017.09.3,22613,bmse001214,BMET001214
COC(=O)[C@H]1[C@@H](O)CC[C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1,SMILES,OpenBabel,2.3.2,22613,bmse001214,BMET001214
COC(=O)[C@H]1[C@@H](O)CC[C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1,SMILES_CANONICAL,OpenBabel,2.3.2,22613,bmse001214,BMET001214
"InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1",InChI,ALATIS,na,22613,bmse001214,BMET001214
"InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1",InChI,OpenBabel,2.3.2,22613,bmse001214,BMET001214
C=C1C(=O)OC2CC(C)C3(O)CCC(=O)C3(C)CC12,SMILES,RDKit,2017.09.3,22637,bmse001215,BMET001215
C=C1C(=O)OC2CC(C)C3(O)CCC(=O)C3(C)CC12,SMILES_CANONICAL,RDKit,2017.09.3,22637,bmse001215,BMET001215
C=C1C(=O)OC2CC(C)C3(O)CCC(=O)C3(C)CC12,SMILES_ISOMERIC,RDKit,2017.09.3,22637,bmse001215,BMET001215
C=C1C(=O)O[C@@H]2[C@H]1C[C@]1(C)C(=O)CC[C@@]1([C@@H](C2)C)O,SMILES,OpenBabel,2.3.2,22637,bmse001215,BMET001215
C=C1C(=O)O[C@@H]2[C@H]1C[C@]1(C)C(=O)CC[C@@]1([C@@H](C2)C)O,SMILES_CANONICAL,OpenBabel,2.3.2,22637,bmse001215,BMET001215
"InChI=1S/C15H20O4/c1-8-6-11-10(9(2)13(17)19-11)7-14(3)12(16)4-5-15(8,14)18/h8,10-11,18H,2,4-7H2,1,3H3/t8-,10+,11+,14-,15+/m1/s1",InChI,ALATIS,na,22637,bmse001215,BMET001215
"InChI=1S/C15H20O4/c1-8-6-11-10(9(2)13(17)19-11)7-14(3)12(16)4-5-15(8,14)18/h8,10-11,18H,2,4-7H2,1,3H3/t8-,10+,11+,14-,15+/m1/s1",InChI,OpenBabel,2.3.2,22637,bmse001215,BMET001215
JPWMRQZYTCWJHW-ZJRUXDJCSA-N,InChI_KEY,OpenBabel,2.3.2,22637,bmse001215,BMET001215
"InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H",InChI,ALATIS,na,22661,bmse001216,BMET001216
"InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H",InChI,OpenBabel,2.3.2,22661,bmse001216,BMET001216
O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12,SMILES,RDKit,2017.09.3,22661,bmse001216,BMET001216
O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12,SMILES_CANONICAL,RDKit,2017.09.3,22661,bmse001216,BMET001216
O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12,SMILES_ISOMERIC,RDKit,2017.09.3,22661,bmse001216,BMET001216
Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O,SMILES,OpenBabel,2.3.2,22661,bmse001216,BMET001216
Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O,SMILES_CANONICAL,OpenBabel,2.3.2,22661,bmse001216,BMET001216
ZZIALNLLNHEQPJ-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,22661,bmse001216,BMET001216
CC(N)C(=O)NC1C2C(=C(O)CC(O)C2O)C(=O)OC1(C)C(Cl)Cl,SMILES,RDKit,2017.09.3,22685,bmse001217,BMET001217
CC(N)C(=O)NC1C2C(=C(O)CC(O)C2O)C(=O)OC1(C)C(Cl)Cl,SMILES_CANONICAL,RDKit,2017.09.3,22685,bmse001217,BMET001217
CC(N)C(=O)NC1C2C(=C(O)CC(O)C2O)C(=O)OC1(C)C(Cl)Cl,SMILES_ISOMERIC,RDKit,2017.09.3,22685,bmse001217,BMET001217
"InChI=1S/C14H20Cl2N2O6/c1-4(17)11(22)18-10-8-7(5(19)3-6(20)9(8)21)12(23)24-14(10,2)13(15)16/h4,6,8-10,13,19-21H,3,17H2,1-2H3,(H,18,22)/t4-,6+,8-,9-,10+,14-/m0/s1",InChI,ALATIS,na,22685,bmse001217,BMET001217
"InChI=1S/C14H20Cl2N2O6/c1-4(17)11(22)18-10-8-7(5(19)3-6(20)9(8)21)12(23)24-14(10,2)13(15)16/h4,6,8-10,13,19-21H,3,17H2,1-2H3,(H,18,22)/t4-,6+,8-,9-,10+,14-/m0/s1",InChI,OpenBabel,2.3.2,22685,bmse001217,BMET001217
O=C([C@@H](N)C)N[C@@H]1[C@@H]2[C@@H](O)[C@H](O)CC(=C2C(=O)O[C@]1(C)C(Cl)Cl)O,SMILES,OpenBabel,2.3.2,22685,bmse001217,BMET001217
O=C([C@@H](N)C)N[C@@H]1[C@@H]2[C@@H](O)[C@H](O)CC(=C2C(=O)O[C@]1(C)C(Cl)Cl)O,SMILES_CANONICAL,OpenBabel,2.3.2,22685,bmse001217,BMET001217
RBCHRRIVFAIGFI-RGBMRXMBSA-N,InChI_KEY,OpenBabel,2.3.2,22685,bmse001217,BMET001217
COc1c2C=CC(Oc2c(c2c1c(O)c(c1ccc(cc1)O)c(=O)o2)CC=C(C)C)(C)C,SMILES,OpenBabel,2.3.2,22709,bmse001218,BMET001218
COc1c2C=CC(Oc2c(c2c1c(O)c(c1ccc(cc1)O)c(=O)o2)CC=C(C)C)(C)C,SMILES_CANONICAL,OpenBabel,2.3.2,22709,bmse001218,BMET001218
COc1c2c(c(CC=C(C)C)c3oc(=O)c(-c4ccc(O)cc4)c(O)c13)OC(C)(C)C=C2,SMILES,RDKit,2017.09.3,22709,bmse001218,BMET001218
COc1c2c(c(CC=C(C)C)c3oc(=O)c(-c4ccc(O)cc4)c(O)c13)OC(C)(C)C=C2,SMILES_CANONICAL,RDKit,2017.09.3,22709,bmse001218,BMET001218
COc1c2c(c(CC=C(C)C)c3oc(=O)c(-c4ccc(O)cc4)c(O)c13)OC(C)(C)C=C2,SMILES_ISOMERIC,RDKit,2017.09.3,22709,bmse001218,BMET001218
"InChI=1S/C26H26O6/c1-14(2)6-11-17-22-18(12-13-26(3,4)32-22)23(30-5)20-21(28)19(25(29)31-24(17)20)15-7-9-16(27)10-8-15/h6-10,12-13,27-28H,11H2,1-5H3",InChI,ALATIS,na,22709,bmse001218,BMET001218
"InChI=1S/C26H26O6/c1-14(2)6-11-17-22-18(12-13-26(3,4)32-22)23(30-5)20-21(28)19(25(29)31-24(17)20)15-7-9-16(27)10-8-15/h6-10,12-13,27-28H,11H2,1-5H3",InChI,OpenBabel,2.3.2,22709,bmse001218,BMET001218
QKTFIWUHGFCLHF-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,22709,bmse001218,BMET001218
C=C1C(=O)OC2CC3(C)OC3CCC(C)=CC(OC(C)=O)C12,SMILES,RDKit,2017.09.3,22733,bmse001219,BMET001219
C=C1C(=O)OC2CC3(C)OC3CCC(C)=CC(OC(C)=O)C12,SMILES_CANONICAL,RDKit,2017.09.3,22733,bmse001219,BMET001219
C=C1C(=O)OC2CC3(C)OC3CCC(C)=CC(OC(C)=O)C12,SMILES_ISOMERIC,RDKit,2017.09.3,22733,bmse001219,BMET001219
CC(=O)O[C@@H]1/C=C(/C)\CC[C@@H]2[C@@](C[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)O2,SMILES,OpenBabel,2.3.2,22733,bmse001219,BMET001219
CC(=O)O[C@@H]1/C=C(/C)\CC[C@@H]2[C@@](C[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)O2,SMILES_CANONICAL,OpenBabel,2.3.2,22733,bmse001219,BMET001219
"InChI=1S/C17H22O5/c1-9-5-6-14-17(4,22-14)8-13-15(10(2)16(19)21-13)12(7-9)20-11(3)18/h7,12-15H,2,5-6,8H2,1,3-4H3/b9-7-/t12-,13-,14-,15-,17+/m1/s1",InChI,ALATIS,na,22733,bmse001219,BMET001219
"InChI=1S/C17H22O5/c1-9-5-6-14-17(4,22-14)8-13-15(10(2)16(19)21-13)12(7-9)20-11(3)18/h7,12-15H,2,5-6,8H2,1,3-4H3/b9-7-/t12-,13-,14-,15-,17+/m1/s1",InChI,OpenBabel,2.3.2,22733,bmse001219,BMET001219
JJMLQAVFDJXJAL-OPEZBYNVSA-N,InChI_KEY,OpenBabel,2.3.2,22733,bmse001219,BMET001219
COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC12,SMILES,RDKit,2017.09.3,22757,bmse001220,BMET001220
COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC12,SMILES_CANONICAL,RDKit,2017.09.3,22757,bmse001220,BMET001220
COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC12,SMILES_ISOMERIC,RDKit,2017.09.3,22757,bmse001220,BMET001220
COc1ccc2c(c1)[nH]c1c2CCN2[C@H]1C[C@H]1[C@@H](C2)[C@H](C)OC=C1C(=O)OC,SMILES,OpenBabel,2.3.2,22757,bmse001220,BMET001220
COc1ccc2c(c1)[nH]c1c2CCN2[C@H]1C[C@H]1[C@@H](C2)[C@H](C)OC=C1C(=O)OC,SMILES_CANONICAL,OpenBabel,2.3.2,22757,bmse001220,BMET001220
"InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12-,16-,17-,20-/m0/s1",InChI,ALATIS,na,22757,bmse001220,BMET001220
"InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12-,16-,17-,20-/m0/s1",InChI,OpenBabel,2.3.2,22757,bmse001220,BMET001220
KXEMQEGRZWUKJS-RURTYGRKSA-N,InChI_KEY,OpenBabel,2.3.2,22757,bmse001220,BMET001220
CC1(C)CCCC2(C)C1CCC1(C)OCCC12,SMILES,RDKit,2017.09.3,22781,bmse001221,BMET001221
CC1(C)CCCC2(C)C1CCC1(C)OCCC12,SMILES_CANONICAL,RDKit,2017.09.3,22781,bmse001221,BMET001221
CC1(C)CCCC2(C)C1CCC1(C)OCCC12,SMILES_ISOMERIC,RDKit,2017.09.3,22781,bmse001221,BMET001221
CC1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2CCO1)C)C,SMILES,OpenBabel,2.3.2,22781,bmse001221,BMET001221
CC1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2CCO1)C)C,SMILES_CANONICAL,OpenBabel,2.3.2,22781,bmse001221,BMET001221
"InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3/t12-,13+,15-,16+/m0/s1",InChI,ALATIS,na,22781,bmse001221,BMET001221
"InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3/t12-,13+,15-,16+/m0/s1",InChI,OpenBabel,2.3.2,22781,bmse001221,BMET001221
YPZUZOLGGMJZJO-LQKXBSAESA-N,InChI_KEY,OpenBabel,2.3.2,22781,bmse001221,BMET001221
"InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6-,7-,8-/m0/s1",InChI,ALATIS,na,22805,bmse001222,BMET001222
"InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6-,7-,8-/m0/s1",InChI,OpenBabel,2.3.2,22805,bmse001222,BMET001222
JDVVGAQPNNXQDW-WXUMCUSRSA-N,InChI_KEY,OpenBabel,2.3.2,22805,bmse001222,BMET001222
OC1CN2CCC(O)C2C(O)C1O,SMILES,RDKit,2017.09.3,22805,bmse001222,BMET001222
OC1CN2CCC(O)C2C(O)C1O,SMILES_CANONICAL,RDKit,2017.09.3,22805,bmse001222,BMET001222
OC1CN2CCC(O)C2C(O)C1O,SMILES_ISOMERIC,RDKit,2017.09.3,22805,bmse001222,BMET001222
O[C@H]1[C@@H](O)CN2[C@H]([C@@H]1O)[C@@H](O)CC2,SMILES,OpenBabel,2.3.2,22805,bmse001222,BMET001222
O[C@H]1[C@@H](O)CN2[C@H]([C@@H]1O)[C@@H](O)CC2,SMILES_CANONICAL,OpenBabel,2.3.2,22805,bmse001222,BMET001222
COc1ccccc1OCC(O)COC(N)=O,SMILES,RDKit,2017.09.3,22829,bmse001223,BMET001223
COc1ccccc1OCC(O)COC(N)=O,SMILES_CANONICAL,RDKit,2017.09.3,22829,bmse001223,BMET001223
COc1ccccc1OCC(O)COC(N)=O,SMILES_ISOMERIC,RDKit,2017.09.3,22829,bmse001223,BMET001223
COc1ccccc1OC[C@@H](COC(=O)N)O,SMILES,OpenBabel,2.3.2,22829,bmse001223,BMET001223
COc1ccccc1OC[C@@H](COC(=O)N)O,SMILES_CANONICAL,OpenBabel,2.3.2,22829,bmse001223,BMET001223
GNXFOGHNGIVQEH-QMMMGPOBSA-N,InChI_KEY,OpenBabel,2.3.2,22829,bmse001223,BMET001223
"InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)/t8-/m0/s1",InChI,ALATIS,na,22829,bmse001223,BMET001223
COCc1c(CO)cnc(C)c1O,SMILES,RDKit,2017.09.3,22853,bmse001224,BMET001224
COCc1c(CO)cnc(C)c1O,SMILES_CANONICAL,RDKit,2017.09.3,22853,bmse001224,BMET001224
COCc1c(CO)cnc(C)c1O,SMILES_ISOMERIC,RDKit,2017.09.3,22853,bmse001224,BMET001224
COCc1c(CO)cnc(c1O)C,SMILES,OpenBabel,2.3.2,22853,bmse001224,BMET001224
COCc1c(CO)cnc(c1O)C,SMILES_CANONICAL,OpenBabel,2.3.2,22853,bmse001224,BMET001224
"InChI=1S/C9H13NO3/c1-6-9(12)8(5-13-2)7(4-11)3-10-6/h3,11-12H,4-5H2,1-2H3",InChI,ALATIS,na,22853,bmse001224,BMET001224
SVINQHQHARVZFF-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,22853,bmse001224,BMET001224
COC(=O)C1=CCCN(C)C1,SMILES,RDKit,2017.09.3,22876,bmse001225,BMET001225
COC(=O)C1=CCCN(C)C1,SMILES_CANONICAL,RDKit,2017.09.3,22876,bmse001225,BMET001225
COC(=O)C1=CCCN(C)C1,SMILES_ISOMERIC,RDKit,2017.09.3,22876,bmse001225,BMET001225
COC(=O)C1=CCCN(C1)C,SMILES,OpenBabel,2.3.2,22876,bmse001225,BMET001225
COC(=O)C1=CCCN(C1)C,SMILES_CANONICAL,OpenBabel,2.3.2,22876,bmse001225,BMET001225
HJJPJSXJAXAIPN-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,22876,bmse001225,BMET001225
"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3",InChI,ALATIS,na,22876,bmse001225,BMET001225
CC1(C)C2CCC1(C)C(O)C2,SMILES,RDKit,2017.09.3,22900,bmse001226,BMET001226
CC1(C)C2CCC1(C)C(O)C2,SMILES_CANONICAL,RDKit,2017.09.3,22900,bmse001226,BMET001226
CC1(C)C2CCC1(C)C(O)C2,SMILES_ISOMERIC,RDKit,2017.09.3,22900,bmse001226,BMET001226
DTGKSKDOIYIVQL-MRTMQBJTSA-N,InChI_KEY,OpenBabel,2.3.2,22900,bmse001226,BMET001226
"InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1",InChI,ALATIS,na,22900,bmse001226,BMET001226
O[C@@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C,SMILES,OpenBabel,2.3.2,22900,bmse001226,BMET001226
O[C@@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C,SMILES_CANONICAL,OpenBabel,2.3.2,22900,bmse001226,BMET001226
COC1=CC(=O)OC(C=Cc2ccccc2)C1,SMILES,RDKit,2017.09.3,22924,bmse001227,BMET001227
COC1=CC(=O)OC(C=Cc2ccccc2)C1,SMILES_CANONICAL,RDKit,2017.09.3,22924,bmse001227,BMET001227
COC1=CC(=O)OC(C=Cc2ccccc2)C1,SMILES_ISOMERIC,RDKit,2017.09.3,22924,bmse001227,BMET001227
COC1=CC(=O)O[C@@H](C1)/C=C/c1ccccc1,SMILES,OpenBabel,2.3.2,22924,bmse001227,BMET001227
COC1=CC(=O)O[C@@H](C1)/C=C/c1ccccc1,SMILES_CANONICAL,OpenBabel,2.3.2,22924,bmse001227,BMET001227
"InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+/t12-/m1/s1",InChI,ALATIS,na,22924,bmse001227,BMET001227
XEAQIWGXBXCYFX-ABZNLYFFSA-N,InChI_KEY,OpenBabel,2.3.2,22924,bmse001227,BMET001227
CC(=CCNc1ncnc2nc[nH]c12)CO,SMILES,RDKit,2017.09.3,22948,bmse001228,BMET001228
CC(=CCNc1ncnc2nc[nH]c12)CO,SMILES_CANONICAL,RDKit,2017.09.3,22948,bmse001228,BMET001228
CC(=CCNc1ncnc2nc[nH]c12)CO,SMILES_ISOMERIC,RDKit,2017.09.3,22948,bmse001228,BMET001228
"InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+",InChI,ALATIS,na,22948,bmse001228,BMET001228
OC/C(=C/CNc1ncnc2c1[nH]cn2)/C,SMILES,OpenBabel,2.3.2,22948,bmse001228,BMET001228
OC/C(=C/CNc1ncnc2c1[nH]cn2)/C,SMILES_CANONICAL,OpenBabel,2.3.2,22948,bmse001228,BMET001228
UZKQTCBAMSWPJD-FARCUNLSSA-N,InChI_KEY,OpenBabel,2.3.2,22948,bmse001228,BMET001228
CN1C2CCC1CC(=O)C2,SMILES,RDKit,2017.09.3,22972,bmse001229,BMET001229
CN1C2CCC1CC(=O)C2,SMILES_CANONICAL,RDKit,2017.09.3,22972,bmse001229,BMET001229
CN1C2CCC1CC(=O)C2,SMILES_ISOMERIC,RDKit,2017.09.3,22972,bmse001229,BMET001229
CN1[C@@H]2CC[C@H]1CC(=O)C2,SMILES,OpenBabel,2.3.2,22972,bmse001229,BMET001229
CN1[C@@H]2CC[C@H]1CC(=O)C2,SMILES_CANONICAL,OpenBabel,2.3.2,22972,bmse001229,BMET001229
"InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+",InChI,ALATIS,na,22972,bmse001229,BMET001229
QQXLDOJGLXJCSE-KNVOCYPGSA-N,InChI_KEY,OpenBabel,2.3.2,22972,bmse001229,BMET001229
CC12CCC(CC1=O)C2(C)C,SMILES,RDKit,2017.09.3,22996,bmse001230,BMET001230
CC12CCC(CC1=O)C2(C)C,SMILES_CANONICAL,RDKit,2017.09.3,22996,bmse001230,BMET001230
CC12CCC(CC1=O)C2(C)C,SMILES_ISOMERIC,RDKit,2017.09.3,22996,bmse001230,BMET001230
DSSYKIVIOFKYAU-XCBNKYQSSA-N,InChI_KEY,OpenBabel,2.3.2,22996,bmse001230,BMET001230
"InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1",InChI,ALATIS,na,22996,bmse001230,BMET001230
O=C1C[C@@H]2C([C@@]1(C)CC2)(C)C,SMILES,OpenBabel,2.3.2,22996,bmse001230,BMET001230
O=C1C[C@@H]2C([C@@]1(C)CC2)(C)C,SMILES_CANONICAL,OpenBabel,2.3.2,22996,bmse001230,BMET001230
COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1,SMILES,RDKit,2017.09.3,23020,bmse001231,BMET001231
COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1,SMILES_CANONICAL,RDKit,2017.09.3,23020,bmse001231,BMET001231
COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1,SMILES_ISOMERIC,RDKit,2017.09.3,23020,bmse001231,BMET001231
COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O,SMILES,OpenBabel,2.3.2,23020,bmse001231,BMET001231
COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O,SMILES_CANONICAL,OpenBabel,2.3.2,23020,bmse001231,BMET001231
HKQYGTCOTHHOMP-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,23020,bmse001231,BMET001231
"InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3",InChI,ALATIS,na,23020,bmse001231,BMET001231
COc1c2oc(=O)ccc2cc2c1occ2,SMILES,OpenBabel,2.3.2,23044,bmse001232,BMET001232
COc1c2oc(=O)ccc2cc2c1occ2,SMILES_CANONICAL,OpenBabel,2.3.2,23044,bmse001232,BMET001232
COc1c2occc2cc2ccc(=O)oc12,SMILES,RDKit,2017.09.3,23044,bmse001232,BMET001232
COc1c2occc2cc2ccc(=O)oc12,SMILES_CANONICAL,RDKit,2017.09.3,23044,bmse001232,BMET001232
COc1c2occc2cc2ccc(=O)oc12,SMILES_ISOMERIC,RDKit,2017.09.3,23044,bmse001232,BMET001232
"InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3",InChI,ALATIS,na,23044,bmse001232,BMET001232
QXKHYNVANLEOEG-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,23044,bmse001232,BMET001232
CC1=C2C3OC(=O)C(C)C3CCC2(C)C=CC1=O,SMILES,RDKit,2017.09.3,23068,bmse001233,BMET001233
CC1=C2C3OC(=O)C(C)C3CCC2(C)C=CC1=O,SMILES_CANONICAL,RDKit,2017.09.3,23068,bmse001233,BMET001233
CC1=C2C3OC(=O)C(C)C3CCC2(C)C=CC1=O,SMILES_ISOMERIC,RDKit,2017.09.3,23068,bmse001233,BMET001233
C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C2=C(C)C(=O)C=C1)C,SMILES,OpenBabel,2.3.2,23068,bmse001233,BMET001233
C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C2=C(C)C(=O)C=C1)C,SMILES_CANONICAL,OpenBabel,2.3.2,23068,bmse001233,BMET001233
"InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1",InChI,ALATIS,na,23068,bmse001233,BMET001233
XJHDMGJURBVLLE-BOCCBSBMSA-N,InChI_KEY,OpenBabel,2.3.2,23068,bmse001233,BMET001233
COc1c(OC)ccc2c1CN1CCc3c([C@@H]1C2)cc1c(c3)OCO1,SMILES,OpenBabel,2.3.2,23092,bmse001234,BMET001234
COc1c(OC)ccc2c1CN1CCc3c([C@@H]1C2)cc1c(c3)OCO1,SMILES_CANONICAL,OpenBabel,2.3.2,23092,bmse001234,BMET001234
COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4,SMILES,RDKit,2017.09.3,23092,bmse001234,BMET001234
COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4,SMILES_CANONICAL,RDKit,2017.09.3,23092,bmse001234,BMET001234
COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4,SMILES_ISOMERIC,RDKit,2017.09.3,23092,bmse001234,BMET001234
C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1,SMILES_CANONICAL,RDKit,2017.09.3,23308,bmse001243,BMET001243
"InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m0/s1",InChI,ALATIS,na,23092,bmse001234,BMET001234
VZTUIEROBZXUFA-INIZCTEOSA-N,InChI_KEY,OpenBabel,2.3.2,23092,bmse001234,BMET001234
"InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+",InChI,ALATIS,na,23116,bmse001235,BMET001235
MXXWOMGUGJBKIW-YPCIICBESA-N,InChI_KEY,OpenBabel,2.3.2,23116,bmse001235,BMET001235
O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1,SMILES,RDKit,2017.09.3,23116,bmse001235,BMET001235
O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1,SMILES_CANONICAL,RDKit,2017.09.3,23116,bmse001235,BMET001235
O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1,SMILES_ISOMERIC,RDKit,2017.09.3,23116,bmse001235,BMET001235
O=C(N1CCCCC1)/C=C/C=C/c1ccc2c(c1)OCO2,SMILES,OpenBabel,2.3.2,23116,bmse001235,BMET001235
O=C(N1CCCCC1)/C=C/C=C/c1ccc2c(c1)OCO2,SMILES_CANONICAL,OpenBabel,2.3.2,23116,bmse001235,BMET001235
CC/C(=C(/c1ccc(cc1)O)\c1ccc(cc1)OCCN(C)C)/c1ccccc1,SMILES,OpenBabel,2.3.2,23140,bmse001236,BMET001236
CC/C(=C(/c1ccc(cc1)O)\c1ccc(cc1)OCCN(C)C)/c1ccccc1,SMILES_CANONICAL,OpenBabel,2.3.2,23140,bmse001236,BMET001236
CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,SMILES,RDKit,2017.09.3,23140,bmse001236,BMET001236
CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,SMILES_CANONICAL,RDKit,2017.09.3,23140,bmse001236,BMET001236
CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,SMILES_ISOMERIC,RDKit,2017.09.3,23140,bmse001236,BMET001236
"InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25+",InChI,ALATIS,na,23140,bmse001236,BMET001236
TXUZVZSFRXZGTL-OCEACIFDSA-N,InChI_KEY,OpenBabel,2.3.2,23140,bmse001236,BMET001236
CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2,SMILES,OpenBabel,2.3.2,23164,bmse001237,BMET001237
CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2,SMILES_CANONICAL,OpenBabel,2.3.2,23164,bmse001237,BMET001237
CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,SMILES,RDKit,2017.09.3,23164,bmse001237,BMET001237
CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,SMILES_CANONICAL,RDKit,2017.09.3,23164,bmse001237,BMET001237
CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,SMILES_ISOMERIC,RDKit,2017.09.3,23164,bmse001237,BMET001237
"InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)",InChI,ALATIS,na,23164,bmse001237,BMET001237
MHWLWQUZZRMNGJ-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,23164,bmse001237,BMET001237
CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O,SMILES,RDKit,2017.09.3,23188,bmse001238,BMET001238
CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O,SMILES_CANONICAL,RDKit,2017.09.3,23188,bmse001238,BMET001238
CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O,SMILES_ISOMERIC,RDKit,2017.09.3,23188,bmse001238,BMET001238
"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1",InChI,ALATIS,na,23188,bmse001238,BMET001238
JLIDBLDQVAYHNE-YKALOCIXSA-N,InChI_KEY,OpenBabel,2.3.2,23188,bmse001238,BMET001238
OC(=O)/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C,SMILES,OpenBabel,2.3.2,23188,bmse001238,BMET001238
OC(=O)/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C,SMILES_CANONICAL,OpenBabel,2.3.2,23188,bmse001238,BMET001238
CN(C)CCc1ccc(O)cc1,SMILES,RDKit,2017.09.3,23212,bmse001239,BMET001239
CN(C)CCc1ccc(O)cc1,SMILES_CANONICAL,RDKit,2017.09.3,23212,bmse001239,BMET001239
CN(C)CCc1ccc(O)cc1,SMILES_ISOMERIC,RDKit,2017.09.3,23212,bmse001239,BMET001239
CN(CCc1ccc(cc1)O)C,SMILES,OpenBabel,2.3.2,23212,bmse001239,BMET001239
CN(CCc1ccc(cc1)O)C,SMILES_CANONICAL,OpenBabel,2.3.2,23212,bmse001239,BMET001239
"InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3",InChI,ALATIS,na,23212,bmse001239,BMET001239
KUBCEEMXQZUPDQ-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,23212,bmse001239,BMET001239
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,SMILES,RDKit,2017.09.3,23236,bmse001240,BMET001240
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,SMILES_CANONICAL,RDKit,2017.09.3,23236,bmse001240,BMET001240
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,SMILES_ISOMERIC,RDKit,2017.09.3,23236,bmse001240,BMET001240
COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC,SMILES,OpenBabel,2.3.2,23236,bmse001240,BMET001240
COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC,SMILES_CANONICAL,OpenBabel,2.3.2,23236,bmse001240,BMET001240
"InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3",InChI,ALATIS,na,23236,bmse001240,BMET001240
XQYZDYMELSJDRZ-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,23236,bmse001240,BMET001240
COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,SMILES,OpenBabel,2.3.2,23260,bmse001241,BMET001241
COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,SMILES_CANONICAL,OpenBabel,2.3.2,23260,bmse001241,BMET001241
COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O,SMILES,RDKit,2017.09.3,23260,bmse001241,BMET001241
COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O,SMILES_CANONICAL,RDKit,2017.09.3,23260,bmse001241,BMET001241
COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O,SMILES_ISOMERIC,RDKit,2017.09.3,23260,bmse001241,BMET001241
"InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+",InChI,ALATIS,na,23260,bmse001241,BMET001241
YKPUWZUDDOIDPM-SOFGYWHQSA-N,InChI_KEY,OpenBabel,2.3.2,23260,bmse001241,BMET001241
CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,SMILES,RDKit,2017.09.3,23284,bmse001242,BMET001242
CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,SMILES_CANONICAL,RDKit,2017.09.3,23284,bmse001242,BMET001242
CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,SMILES_ISOMERIC,RDKit,2017.09.3,23284,bmse001242,BMET001242
CC(Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C,SMILES,OpenBabel,2.3.2,23284,bmse001242,BMET001242
CC(Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C,SMILES_CANONICAL,OpenBabel,2.3.2,23284,bmse001242,BMET001242
FYPMFJGVHOHGLL-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,23284,bmse001242,BMET001242
"InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3",InChI,ALATIS,na,23284,bmse001242,BMET001242
C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1,SMILES,RDKit,2017.09.3,23308,bmse001243,BMET001243
C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1,SMILES_ISOMERIC,RDKit,2017.09.3,23308,bmse001243,BMET001243
COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C,SMILES,OpenBabel,2.3.2,23308,bmse001243,BMET001243
COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C,SMILES_CANONICAL,OpenBabel,2.3.2,23308,bmse001243,BMET001243
"InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1",InChI,ALATIS,na,23308,bmse001243,BMET001243
JUVIOZPCNVVQFO-HBGVWJBISA-N,InChI_KEY,OpenBabel,2.3.2,23308,bmse001243,BMET001243
FTALBRSUTCGOEG-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,23332,bmse001244,BMET001244
"InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)",InChI,ALATIS,na,23332,bmse001244,BMET001244
Nc1nc2c(s1)cc(cc2)OC(F)(F)F,SMILES,OpenBabel,2.3.2,23332,bmse001244,BMET001244
Nc1nc2c(s1)cc(cc2)OC(F)(F)F,SMILES_CANONICAL,OpenBabel,2.3.2,23332,bmse001244,BMET001244
Nc1nc2ccc(OC(F)(F)F)cc2s1,SMILES,RDKit,2017.09.3,23332,bmse001244,BMET001244
Nc1nc2ccc(OC(F)(F)F)cc2s1,SMILES_CANONICAL,RDKit,2017.09.3,23332,bmse001244,BMET001244
Nc1nc2ccc(OC(F)(F)F)cc2s1,SMILES_ISOMERIC,RDKit,2017.09.3,23332,bmse001244,BMET001244
"InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)",InChI,ALATIS,na,23356,bmse001245,BMET001245
O=C(O)c1cc(=O)cc(C(=O)O)o1,SMILES,RDKit,2017.09.3,23356,bmse001245,BMET001245
O=C(O)c1cc(=O)cc(C(=O)O)o1,SMILES_CANONICAL,RDKit,2017.09.3,23356,bmse001245,BMET001245
O=C(O)c1cc(=O)cc(C(=O)O)o1,SMILES_ISOMERIC,RDKit,2017.09.3,23356,bmse001245,BMET001245
OC(=O)c1oc(cc(=O)c1)C(=O)O,SMILES,OpenBabel,2.3.2,23356,bmse001245,BMET001245
OC(=O)c1oc(cc(=O)c1)C(=O)O,SMILES_CANONICAL,OpenBabel,2.3.2,23356,bmse001245,BMET001245
PBAYDYUZOSNJGU-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,23356,bmse001245,BMET001245
CC/C=C\CC1=C(C)CCC1=O,SMILES,OpenBabel,2.3.2,23380,bmse001246,BMET001246
CC/C=C\CC1=C(C)CCC1=O,SMILES_CANONICAL,OpenBabel,2.3.2,23380,bmse001246,BMET001246
CCC=CCC1=C(C)CCC1=O,SMILES,RDKit,2017.09.3,23380,bmse001246,BMET001246
CCC=CCC1=C(C)CCC1=O,SMILES_CANONICAL,RDKit,2017.09.3,23380,bmse001246,BMET001246
CCC=CCC1=C(C)CCC1=O,SMILES_ISOMERIC,RDKit,2017.09.3,23380,bmse001246,BMET001246
"InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4-",InChI,ALATIS,na,23380,bmse001246,BMET001246
XMLSXPIVAXONDL-PLNGDYQASA-N,InChI_KEY,OpenBabel,2.3.2,23380,bmse001246,BMET001246
CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C,SMILES,RDKit,2017.09.3,23404,bmse001247,BMET001247
CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C,SMILES_CANONICAL,RDKit,2017.09.3,23404,bmse001247,BMET001247
CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C,SMILES_ISOMERIC,RDKit,2017.09.3,23404,bmse001247,BMET001247
C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C,SMILES,OpenBabel,2.3.2,23404,bmse001247,BMET001247
C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C,SMILES_CANONICAL,OpenBabel,2.3.2,23404,bmse001247,BMET001247
"InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1",InChI,ALATIS,na,23404,bmse001247,BMET001247
WQLVFSAGQJTQCK-VKROHFNGSA-N,InChI_KEY,OpenBabel,2.3.2,23404,bmse001247,BMET001247
COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C,SMILES,RDKit,2017.09.3,23428,bmse001248,BMET001248
COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C,SMILES_CANONICAL,RDKit,2017.09.3,23428,bmse001248,BMET001248
COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C,SMILES_ISOMERIC,RDKit,2017.09.3,23428,bmse001248,BMET001248
COc1cc2c(cc1O)C[C@H]1c3c2c(OC)c(O)cc3CCN1C,SMILES,OpenBabel,2.3.2,23428,bmse001248,BMET001248
COc1cc2c(cc1O)C[C@H]1c3c2c(OC)c(O)cc3CCN1C,SMILES_CANONICAL,OpenBabel,2.3.2,23428,bmse001248,BMET001248
"InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1",InChI,ALATIS,na,23428,bmse001248,BMET001248
LZJRNLRASBVRRX-ZDUSSCGKSA-N,InChI_KEY,OpenBabel,2.3.2,23428,bmse001248,BMET001248
BLUAFEHZUWYNDE-NNWCWBAJSA-N,InChI_KEY,OpenBabel,2.3.2,23452,bmse001249,BMET001249
CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4,SMILES,RDKit,2017.09.3,23452,bmse001249,BMET001249
CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4,SMILES_CANONICAL,RDKit,2017.09.3,23452,bmse001249,BMET001249
CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4,SMILES_ISOMERIC,RDKit,2017.09.3,23452,bmse001249,BMET001249
"InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1",InChI,ALATIS,na,23452,bmse001249,BMET001249
O=C1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3,SMILES,OpenBabel,2.3.2,23452,bmse001249,BMET001249
O=C1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3,SMILES_CANONICAL,OpenBabel,2.3.2,23452,bmse001249,BMET001249
COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3,SMILES,RDKit,2017.09.3,23476,bmse001250,BMET001250
COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3,SMILES_CANONICAL,RDKit,2017.09.3,23476,bmse001250,BMET001250
COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3,SMILES_ISOMERIC,RDKit,2017.09.3,23476,bmse001250,BMET001250
COc1ccc2c(c1O)c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3,SMILES,OpenBabel,2.3.2,23476,bmse001250,BMET001250
COc1ccc2c(c1O)c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3,SMILES_CANONICAL,OpenBabel,2.3.2,23476,bmse001250,BMET001250
"InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1",InChI,ALATIS,na,23476,bmse001250,BMET001250
QELDJEKNFOQJOY-ZDUSSCGKSA-N,InChI_KEY,OpenBabel,2.3.2,23476,bmse001250,BMET001250
AKNNEGZIBPJZJG-MSOLQXFVSA-N,InChI_KEY,OpenBabel,2.3.2,23500,bmse001251,BMET001251
COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C,SMILES,RDKit,2017.09.3,23500,bmse001251,BMET001251
COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C,SMILES_CANONICAL,RDKit,2017.09.3,23500,bmse001251,BMET001251
COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C,SMILES_ISOMERIC,RDKit,2017.09.3,23500,bmse001251,BMET001251
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1c(OC)c1c(c2)OCO1,SMILES,OpenBabel,2.3.2,23500,bmse001251,BMET001251
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1c(OC)c1c(c2)OCO1,SMILES_CANONICAL,OpenBabel,2.3.2,23500,bmse001251,BMET001251
"InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1",InChI,ALATIS,na,23500,bmse001251,BMET001251
C/C/1=C\CCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C,SMILES,OpenBabel,2.3.2,23524,bmse001252,BMET001252
C/C/1=C\CCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C,SMILES_CANONICAL,OpenBabel,2.3.2,23524,bmse001252,BMET001252
C=C1CCC=C(C)CCC2C1CC2(C)C,SMILES,RDKit,2017.09.3,23524,bmse001252,BMET001252
C=C1CCC=C(C)CCC2C1CC2(C)C,SMILES_CANONICAL,RDKit,2017.09.3,23524,bmse001252,BMET001252
C=C1CCC=C(C)CCC2C1CC2(C)C,SMILES_ISOMERIC,RDKit,2017.09.3,23524,bmse001252,BMET001252
"InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1",InChI,ALATIS,na,23524,bmse001252,BMET001252
NPNUFJAVOOONJE-GFUGXAQUSA-N,InChI_KEY,OpenBabel,2.3.2,23524,bmse001252,BMET001252
CC(c1ccc(c2c(c1)c(C)cc2)C)C,SMILES,OpenBabel,2.3.2,23548,bmse001253,BMET001253
CC(c1ccc(c2c(c1)c(C)cc2)C)C,SMILES_CANONICAL,OpenBabel,2.3.2,23548,bmse001253,BMET001253
Cc1ccc(C(C)C)cc2c(C)ccc1-2,SMILES,RDKit,2017.09.3,23548,bmse001253,BMET001253
Cc1ccc(C(C)C)cc2c(C)ccc1-2,SMILES_CANONICAL,RDKit,2017.09.3,23548,bmse001253,BMET001253
Cc1ccc(C(C)C)cc2c(C)ccc1-2,SMILES_ISOMERIC,RDKit,2017.09.3,23548,bmse001253,BMET001253
FWKQNCXZGNBPFD-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,23548,bmse001253,BMET001253
"InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3",InChI,ALATIS,na,23548,bmse001253,BMET001253
C=CC(C)(O)CCC=C(C)CCC=C(C)C,SMILES,RDKit,2017.09.3,23572,bmse001254,BMET001254
C=CC(C)(O)CCC=C(C)CCC=C(C)C,SMILES_CANONICAL,RDKit,2017.09.3,23572,bmse001254,BMET001254
C=CC(C)(O)CCC=C(C)CCC=C(C)C,SMILES_ISOMERIC,RDKit,2017.09.3,23572,bmse001254,BMET001254
C=C[C@](CC/C=C(/CCC=C(C)C)\C)(O)C,SMILES,OpenBabel,2.3.2,23572,bmse001254,BMET001254
C=C[C@](CC/C=C(/CCC=C(C)C)\C)(O)C,SMILES_CANONICAL,OpenBabel,2.3.2,23572,bmse001254,BMET001254
FQTLCLSUCSAZDY-ATGUSINASA-N,InChI_KEY,OpenBabel,2.3.2,23572,bmse001254,BMET001254
"InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m1/s1",InChI,ALATIS,na,23572,bmse001254,BMET001254
"InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1",InChI,ALATIS,na,23596,bmse001255,BMET001255
Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2,SMILES,RDKit,2017.09.3,23596,bmse001255,BMET001255
Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2,SMILES_CANONICAL,RDKit,2017.09.3,23596,bmse001255,BMET001255
Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2,SMILES_ISOMERIC,RDKit,2017.09.3,23596,bmse001255,BMET001255
Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@@H](Cc2c(c1)O)O,SMILES,OpenBabel,2.3.2,23596,bmse001255,BMET001255
Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@@H](Cc2c(c1)O)O,SMILES_CANONICAL,OpenBabel,2.3.2,23596,bmse001255,BMET001255
PFTAWBLQPZVEMU-UKRRQHHQSA-N,InChI_KEY,OpenBabel,2.3.2,23596,bmse001255,BMET001255
CC(C)=C1CCC(C)CC1=O,SMILES,RDKit,2017.09.3,23620,bmse001256,BMET001256
CC(C)=C1CCC(C)CC1=O,SMILES_CANONICAL,RDKit,2017.09.3,23620,bmse001256,BMET001256
CC(C)=C1CCC(C)CC1=O,SMILES_ISOMERIC,RDKit,2017.09.3,23620,bmse001256,BMET001256
C[C@@H]1CCC(=C(C)C)C(=O)C1,SMILES,OpenBabel,2.3.2,23620,bmse001256,BMET001256
C[C@@H]1CCC(=C(C)C)C(=O)C1,SMILES_CANONICAL,OpenBabel,2.3.2,23620,bmse001256,BMET001256
"InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1",InChI,ALATIS,na,23620,bmse001256,BMET001256
NZGWDASTMWDZIW-MRVPVSSYSA-N,InChI_KEY,OpenBabel,2.3.2,23620,bmse001256,BMET001256
COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O,SMILES,RDKit,2017.09.3,23644,bmse001257,BMET001257
COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O,SMILES_CANONICAL,RDKit,2017.09.3,23644,bmse001257,BMET001257
COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O,SMILES_ISOMERIC,RDKit,2017.09.3,23644,bmse001257,BMET001257
COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)O,SMILES,OpenBabel,2.3.2,23644,bmse001257,BMET001257
COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)O,SMILES_CANONICAL,OpenBabel,2.3.2,23644,bmse001257,BMET001257
"InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3",InChI,ALATIS,na,23644,bmse001257,BMET001257
MBNGWHIJMBWFHU-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,23644,bmse001257,BMET001257
AFHJQYHRLPMKHU-OSYMLPPYSA-N,InChI_KEY,OpenBabel,2.3.2,23668,bmse001258,BMET001258
"InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1",InChI,ALATIS,na,23668,bmse001258,BMET001258
O=C1c2c(O)cccc2C(C2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21,SMILES,RDKit,2017.09.3,23668,bmse001258,BMET001258
O=C1c2c(O)cccc2C(C2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21,SMILES_CANONICAL,RDKit,2017.09.3,23668,bmse001258,BMET001258
O=C1c2c(O)cccc2C(C2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21,SMILES_ISOMERIC,RDKit,2017.09.3,23668,bmse001258,BMET001258
OCc1cc(O)c2c(c1)[C@@H]([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1,SMILES,OpenBabel,2.3.2,23668,bmse001258,BMET001258
OCc1cc(O)c2c(c1)[C@@H]([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1,SMILES_CANONICAL,OpenBabel,2.3.2,23668,bmse001258,BMET001258
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1,SMILES,OpenBabel,2.3.2,23692,bmse001259,BMET001259
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1,SMILES_CANONICAL,OpenBabel,2.3.2,23692,bmse001259,BMET001259
Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,SMILES,RDKit,2017.09.3,23692,bmse001259,BMET001259
Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,SMILES_CANONICAL,RDKit,2017.09.3,23692,bmse001259,BMET001259
Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,SMILES_ISOMERIC,RDKit,2017.09.3,23692,bmse001259,BMET001259
"InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3",InChI,ALATIS,na,23692,bmse001259,BMET001259
LQGUBLBATBMXHT-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,23692,bmse001259,BMET001259
"InChI=1S/C15H10O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7,16H,8H2",InChI,ALATIS,na,23716,bmse001260,BMET001260
JYKHAJGLEVKEAA-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,23716,bmse001260,BMET001260
O=C1c2ccccc2C(=O)c2cc(CO)ccc21,SMILES,RDKit,2017.09.3,23716,bmse001260,BMET001260
O=C1c2ccccc2C(=O)c2cc(CO)ccc21,SMILES_CANONICAL,RDKit,2017.09.3,23716,bmse001260,BMET001260
O=C1c2ccccc2C(=O)c2cc(CO)ccc21,SMILES_ISOMERIC,RDKit,2017.09.3,23716,bmse001260,BMET001260
OCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,SMILES,OpenBabel,2.3.2,23716,bmse001260,BMET001260
OCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,SMILES_CANONICAL,OpenBabel,2.3.2,23716,bmse001260,BMET001260
"InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1",InChI,ALATIS,na,23740,bmse001261,BMET001261
O=C(C=Cc1ccc(O)c(O)c1)OC(C(=O)O)C(OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O,SMILES,RDKit,2017.09.3,23740,bmse001261,BMET001261
O=C(C=Cc1ccc(O)c(O)c1)OC(C(=O)O)C(OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O,SMILES_CANONICAL,RDKit,2017.09.3,23740,bmse001261,BMET001261
O=C(C=Cc1ccc(O)c(O)c1)OC(C(=O)O)C(OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O,SMILES_ISOMERIC,RDKit,2017.09.3,23740,bmse001261,BMET001261
O=C(O[C@H]([C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O,SMILES,OpenBabel,2.3.2,23740,bmse001261,BMET001261
O=C(O[C@H]([C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O,SMILES_CANONICAL,OpenBabel,2.3.2,23740,bmse001261,BMET001261
YDDGKXBLOXEEMN-IABMMNSOSA-N,InChI_KEY,OpenBabel,2.3.2,23740,bmse001261,BMET001261
C=CCc1ccc(OC)cc1,SMILES,RDKit,2017.09.3,23764,bmse001262,BMET001262
C=CCc1ccc(OC)cc1,SMILES_CANONICAL,RDKit,2017.09.3,23764,bmse001262,BMET001262
C=CCc1ccc(OC)cc1,SMILES_ISOMERIC,RDKit,2017.09.3,23764,bmse001262,BMET001262
COc1ccc(cc1)CC=C,SMILES,OpenBabel,2.3.2,23764,bmse001262,BMET001262
COc1ccc(cc1)CC=C,SMILES_CANONICAL,OpenBabel,2.3.2,23764,bmse001262,BMET001262
"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3",InChI,ALATIS,na,23764,bmse001262,BMET001262
ZFMSMUAANRJZFM-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,23764,bmse001262,BMET001262
C=CCc1ccc(OC)c(OC)c1,SMILES,RDKit,2017.09.3,23788,bmse001263,BMET001263
C=CCc1ccc(OC)c(OC)c1,SMILES_CANONICAL,RDKit,2017.09.3,23788,bmse001263,BMET001263
C=CCc1ccc(OC)c(OC)c1,SMILES_ISOMERIC,RDKit,2017.09.3,23788,bmse001263,BMET001263
C=CCc1ccc(c(c1)OC)OC,SMILES,OpenBabel,2.3.2,23788,bmse001263,BMET001263
C=CCc1ccc(c(c1)OC)OC,SMILES_CANONICAL,OpenBabel,2.3.2,23788,bmse001263,BMET001263
"InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3",InChI,ALATIS,na,23788,bmse001263,BMET001263
ZYEMGPIYFIJGTP-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,23788,bmse001263,BMET001263
BNWJOHGLIBDBOB-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,23812,bmse001264,BMET001264
C=CCc1cc(OC)c2c(c1)OCO2,SMILES,OpenBabel,2.3.2,23812,bmse001264,BMET001264
C=CCc1cc(OC)c2c(c1)OCO2,SMILES,RDKit,2017.09.3,23812,bmse001264,BMET001264
C=CCc1cc(OC)c2c(c1)OCO2,SMILES_CANONICAL,OpenBabel,2.3.2,23812,bmse001264,BMET001264
C=CCc1cc(OC)c2c(c1)OCO2,SMILES_CANONICAL,RDKit,2017.09.3,23812,bmse001264,BMET001264
C=CCc1cc(OC)c2c(c1)OCO2,SMILES_ISOMERIC,RDKit,2017.09.3,23812,bmse001264,BMET001264
"InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3",InChI,ALATIS,na,23812,bmse001264,BMET001264
C=CCc1ccc2c(c1)OCO2,SMILES,OpenBabel,2.3.2,23836,bmse001265,BMET001265
C=CCc1ccc2c(c1)OCO2,SMILES,RDKit,2017.09.3,23836,bmse001265,BMET001265
C=CCc1ccc2c(c1)OCO2,SMILES_CANONICAL,OpenBabel,2.3.2,23836,bmse001265,BMET001265
C=CCc1ccc2c(c1)OCO2,SMILES_CANONICAL,RDKit,2017.09.3,23836,bmse001265,BMET001265
C=CCc1ccc2c(c1)OCO2,SMILES_ISOMERIC,RDKit,2017.09.3,23836,bmse001265,BMET001265
"InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2",InChI,ALATIS,na,23836,bmse001265,BMET001265
ZMQAAUBTXCXRIC-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,23836,bmse001265,BMET001265
CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3c(c(C(=O)C=Cc4ccccc4)c2O)OC(C)(C)C=C3)c1O,SMILES,RDKit,2017.09.3,23860,bmse001266,BMET001266
CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3c(c(C(=O)C=Cc4ccccc4)c2O)OC(C)(C)C=C3)c1O,SMILES_CANONICAL,RDKit,2017.09.3,23860,bmse001266,BMET001266
CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3c(c(C(=O)C=Cc4ccccc4)c2O)OC(C)(C)C=C3)c1O,SMILES_ISOMERIC,RDKit,2017.09.3,23860,bmse001266,BMET001266
DEZFNHCVIZBHBI-ZHACJKMWSA-N,InChI_KEY,OpenBabel,2.3.2,23860,bmse001266,BMET001266
"InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+",InChI,ALATIS,na,23860,bmse001266,BMET001266
O=C(c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O)/C=C/c1ccccc1,SMILES,OpenBabel,2.3.2,23860,bmse001266,BMET001266
O=C(c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O)/C=C/c1ccccc1,SMILES_CANONICAL,OpenBabel,2.3.2,23860,bmse001266,BMET001266
"InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2",InChI,ALATIS,na,23884,bmse001267,BMET001267
LUSZGTFNYDARNI-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,23884,bmse001267,BMET001267
Oc1ccc2c(c1)OCO2,SMILES,OpenBabel,2.3.2,23884,bmse001267,BMET001267
Oc1ccc2c(c1)OCO2,SMILES,RDKit,2017.09.3,23884,bmse001267,BMET001267
Oc1ccc2c(c1)OCO2,SMILES_CANONICAL,OpenBabel,2.3.2,23884,bmse001267,BMET001267
Oc1ccc2c(c1)OCO2,SMILES_CANONICAL,RDKit,2017.09.3,23884,bmse001267,BMET001267
Oc1ccc2c(c1)OCO2,SMILES_ISOMERIC,RDKit,2017.09.3,23884,bmse001267,BMET001267
BQOFWKZOCNGFEC-BDAKNGLRSA-N,InChI_KEY,OpenBabel,2.3.2,23908,bmse001268,BMET001268
CC1=CCC2C(C1)C2(C)C,SMILES,RDKit,2017.09.3,23908,bmse001268,BMET001268
CC1=CCC2C(C1)C2(C)C,SMILES_CANONICAL,RDKit,2017.09.3,23908,bmse001268,BMET001268
CC1=CCC2C(C1)C2(C)C,SMILES_ISOMERIC,RDKit,2017.09.3,23908,bmse001268,BMET001268
CC1=CC[C@@H]2[C@H](C1)C2(C)C,SMILES,OpenBabel,2.3.2,23908,bmse001268,BMET001268
CC1=CC[C@@H]2[C@H](C1)C2(C)C,SMILES_CANONICAL,OpenBabel,2.3.2,23908,bmse001268,BMET001268
"InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m1/s1",InChI,ALATIS,na,23908,bmse001268,BMET001268
CC(=O)/C=C/C1=C(C)CCCC1(C)C,SMILES,OpenBabel,2.3.2,23932,bmse001269,BMET001269
CC(=O)/C=C/C1=C(C)CCCC1(C)C,SMILES_CANONICAL,OpenBabel,2.3.2,23932,bmse001269,BMET001269
CC(=O)C=CC1=C(C)CCCC1(C)C,SMILES,RDKit,2017.09.3,23932,bmse001269,BMET001269
CC(=O)C=CC1=C(C)CCCC1(C)C,SMILES_CANONICAL,RDKit,2017.09.3,23932,bmse001269,BMET001269
CC(=O)C=CC1=C(C)CCCC1(C)C,SMILES_ISOMERIC,RDKit,2017.09.3,23932,bmse001269,BMET001269
"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",InChI,ALATIS,na,23932,bmse001269,BMET001269
PSQYTAPXSHCGMF-BQYQJAHWSA-N,InChI_KEY,OpenBabel,2.3.2,23932,bmse001269,BMET001269
CCOC(=O)C1=CC2(CC)CCCN3CCc4c(n1c1ccccc41)C32,SMILES,RDKit,2017.09.3,23956,bmse001270,BMET001270
CCOC(=O)C1=CC2(CC)CCCN3CCc4c(n1c1ccccc41)C32,SMILES_CANONICAL,RDKit,2017.09.3,23956,bmse001270,BMET001270
CCOC(=O)C1=CC2(CC)CCCN3CCc4c(n1c1ccccc41)C32,SMILES_ISOMERIC,RDKit,2017.09.3,23956,bmse001270,BMET001270
CCOC(=O)C1=C[C@]2(CC)CCCN3[C@@H]2c2n1c1ccccc1c2CC3,SMILES,OpenBabel,2.3.2,23956,bmse001270,BMET001270
CCOC(=O)C1=C[C@]2(CC)CCCN3[C@@H]2c2n1c1ccccc1c2CC3,SMILES_CANONICAL,OpenBabel,2.3.2,23956,bmse001270,BMET001270
DDNCQMVWWZOMLN-IRLDBZIGSA-N,InChI_KEY,OpenBabel,2.3.2,23956,bmse001270,BMET001270
"InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1",InChI,ALATIS,na,23956,bmse001270,BMET001270
CCCN(C(=O)[C@H](NC(=O)c1ccccc1)CCC(=O)O)CCC,SMILES,OpenBabel,2.3.2,23980,bmse001271,BMET001271
CCCN(C(=O)[C@H](NC(=O)c1ccccc1)CCC(=O)O)CCC,SMILES_CANONICAL,OpenBabel,2.3.2,23980,bmse001271,BMET001271
CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,SMILES,RDKit,2017.09.3,23980,bmse001271,BMET001271
CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,SMILES_CANONICAL,RDKit,2017.09.3,23980,bmse001271,BMET001271
CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,SMILES_ISOMERIC,RDKit,2017.09.3,23980,bmse001271,BMET001271
DGMKFQYCZXERLX-OAHLLOKOSA-N,InChI_KEY,OpenBabel,2.3.2,23980,bmse001271,BMET001271
"InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)/t15-/m1/s1",InChI,ALATIS,na,23980,bmse001271,BMET001271
IKMDFBPHZNJCSN-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,24004,bmse001272,BMET001272
"InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H",InChI,ALATIS,na,24004,bmse001272,BMET001272
O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,SMILES,RDKit,2017.09.3,24004,bmse001272,BMET001272
O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,SMILES_CANONICAL,RDKit,2017.09.3,24004,bmse001272,BMET001272
O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,SMILES_ISOMERIC,RDKit,2017.09.3,24004,bmse001272,BMET001272
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(O)c(c(c1)O)O,SMILES,OpenBabel,2.3.2,24004,bmse001272,BMET001272
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(O)c(c(c1)O)O,SMILES_CANONICAL,OpenBabel,2.3.2,24004,bmse001272,BMET001272
CCC(C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)(C)C,SMILES,OpenBabel,2.3.2,24028,bmse001273,BMET001273
CCC(C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)(C)C,SMILES_CANONICAL,OpenBabel,2.3.2,24028,bmse001273,BMET001273
CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,SMILES,RDKit,2017.09.3,24028,bmse001273,BMET001273
CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,SMILES_CANONICAL,RDKit,2017.09.3,24028,bmse001273,BMET001273
CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,SMILES_ISOMERIC,RDKit,2017.09.3,24028,bmse001273,BMET001273
"InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1",InChI,ALATIS,na,24028,bmse001273,BMET001273
RYMZZMVNJRMUDD-HGQWONQESA-N,InChI_KEY,OpenBabel,2.3.2,24028,bmse001273,BMET001273
CC1=CC(=O)CC(C)(C)C1,SMILES,RDKit,2017.09.3,24052,bmse001274,BMET001274
CC1=CC(=O)CC(C)(C)C1,SMILES_CANONICAL,RDKit,2017.09.3,24052,bmse001274,BMET001274
CC1=CC(=O)CC(C)(C)C1,SMILES_ISOMERIC,RDKit,2017.09.3,24052,bmse001274,BMET001274
CC1=CC(=O)CC(C1)(C)C,SMILES,OpenBabel,2.3.2,24052,bmse001274,BMET001274
CC1=CC(=O)CC(C1)(C)C,SMILES_CANONICAL,OpenBabel,2.3.2,24052,bmse001274,BMET001274
HJOVHMDZYOCNQW-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,24052,bmse001274,BMET001274
"InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3",InChI,ALATIS,na,24052,bmse001274,BMET001274
CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C,SMILES,RDKit,2017.09.3,24076,bmse001275,BMET001275
CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C,SMILES_CANONICAL,RDKit,2017.09.3,24076,bmse001275,BMET001275
CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C,SMILES_ISOMERIC,RDKit,2017.09.3,24076,bmse001275,BMET001275
C[C@@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C,SMILES,OpenBabel,2.3.2,24076,bmse001275,BMET001275
C[C@@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C,SMILES_CANONICAL,OpenBabel,2.3.2,24076,bmse001275,BMET001275
"InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24+/m1/s1",InChI,ALATIS,na,24076,bmse001275,BMET001275
MBWXNTAXLNYFJB-KSVLJPARSA-N,InChI_KEY,OpenBabel,2.3.2,24076,bmse001275,BMET001275
IQPNAANSBPBGFQ-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,24100,bmse001276,BMET001276
"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",InChI,ALATIS,na,24100,bmse001276,BMET001276
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,SMILES,RDKit,2017.09.3,24100,bmse001276,BMET001276
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,SMILES_CANONICAL,RDKit,2017.09.3,24100,bmse001276,BMET001276
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,SMILES_ISOMERIC,RDKit,2017.09.3,24100,bmse001276,BMET001276
Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O,SMILES,OpenBabel,2.3.2,24100,bmse001276,BMET001276
Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O,SMILES_CANONICAL,OpenBabel,2.3.2,24100,bmse001276,BMET001276
DHSASSJDMAHICE-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,24124,bmse001277,BMET001277
"InChI=1S/C15H8O5/c16-7-1-3-11-8(5-7)9-6-19-15(18)14-10(17)2-4-12(20-11)13(9)14/h1-6,16-17H",InChI,ALATIS,na,24124,bmse001277,BMET001277
O=c1occ2c3cc(O)ccc3oc3ccc(O)c1c32,SMILES,RDKit,2017.09.3,24124,bmse001277,BMET001277
O=c1occ2c3cc(O)ccc3oc3ccc(O)c1c32,SMILES_CANONICAL,RDKit,2017.09.3,24124,bmse001277,BMET001277
O=c1occ2c3cc(O)ccc3oc3ccc(O)c1c32,SMILES_ISOMERIC,RDKit,2017.09.3,24124,bmse001277,BMET001277
Oc1ccc2c(c1)c1coc(=O)c3c1c(O2)ccc3O,SMILES,OpenBabel,2.3.2,24124,bmse001277,BMET001277
Oc1ccc2c(c1)c1coc(=O)c3c1c(O2)ccc3O,SMILES_CANONICAL,OpenBabel,2.3.2,24124,bmse001277,BMET001277
CN1CCc2c([C@H]1[C@@H]1OC(=O)c3c1ccc1c3OCO1)cc1c(c2)OCO1,SMILES,OpenBabel,2.3.2,24148,bmse001278,BMET001278
CN1CCc2c([C@H]1[C@@H]1OC(=O)c3c1ccc1c3OCO1)cc1c(c2)OCO1,SMILES_CANONICAL,OpenBabel,2.3.2,24148,bmse001278,BMET001278
CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3,SMILES,RDKit,2017.09.3,24148,bmse001278,BMET001278
CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3,SMILES_CANONICAL,RDKit,2017.09.3,24148,bmse001278,BMET001278
CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3,SMILES_ISOMERIC,RDKit,2017.09.3,24148,bmse001278,BMET001278
IYGYMKDQCDOMRE-ZWKOTPCHSA-N,InChI_KEY,OpenBabel,2.3.2,24148,bmse001278,BMET001278
"InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1",InChI,ALATIS,na,24148,bmse001278,BMET001278
CCC(C)c1cnc(CC(C)C)c(=O)n1O,SMILES,RDKit,2017.09.3,24172,bmse001279,BMET001279
CCC(C)c1cnc(CC(C)C)c(=O)n1O,SMILES_CANONICAL,RDKit,2017.09.3,24172,bmse001279,BMET001279
CCC(C)c1cnc(CC(C)C)c(=O)n1O,SMILES_ISOMERIC,RDKit,2017.09.3,24172,bmse001279,BMET001279
CC[C@H](c1cnc(c(=O)n1O)CC(C)C)C,SMILES,OpenBabel,2.3.2,24172,bmse001279,BMET001279
CC[C@H](c1cnc(c(=O)n1O)CC(C)C)C,SMILES_CANONICAL,OpenBabel,2.3.2,24172,bmse001279,BMET001279
IUZCDJYHMMWBBE-SECBINFHSA-N,InChI_KEY,OpenBabel,2.3.2,24172,bmse001279,BMET001279
"InChI=1S/C12H20N2O2/c1-5-9(4)11-7-13-10(6-8(2)3)12(15)14(11)16/h7-9,16H,5-6H2,1-4H3/t9-/m1/s1",InChI,ALATIS,na,24172,bmse001279,BMET001279
"InChI=1S/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)/t14-,15-/m1/s1",InChI,ALATIS,na,24196,bmse001280,BMET001280
MEHUJCGAYMDLEL-HUUCEWRRSA-N,InChI_KEY,OpenBabel,2.3.2,24196,bmse001280,BMET001280
O=C(O)CCCCCCCC(O)C(O)CCCCCCO,SMILES,RDKit,2017.09.3,24196,bmse001280,BMET001280
O=C(O)CCCCCCCC(O)C(O)CCCCCCO,SMILES_CANONICAL,RDKit,2017.09.3,24196,bmse001280,BMET001280
O=C(O)CCCCCCCC(O)C(O)CCCCCCO,SMILES_ISOMERIC,RDKit,2017.09.3,24196,bmse001280,BMET001280
OCCCCCC[C@H]([C@@H](CCCCCCCC(=O)O)O)O,SMILES,OpenBabel,2.3.2,24196,bmse001280,BMET001280
OCCCCCC[C@H]([C@@H](CCCCCCCC(=O)O)O)O,SMILES_CANONICAL,OpenBabel,2.3.2,24196,bmse001280,BMET001280
AKNNEGZIBPJZJG-ZWKOTPCHSA-N,InChI_KEY,OpenBabel,2.3.2,24220,bmse001281,BMET001281
COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C,SMILES,RDKit,2017.09.3,24220,bmse001281,BMET001281
COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C,SMILES_CANONICAL,RDKit,2017.09.3,24220,bmse001281,BMET001281
COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C,SMILES_ISOMERIC,RDKit,2017.09.3,24220,bmse001281,BMET001281
COc1ccc2c(c1OC)C(=O)O[C@H]2[C@H]1N(C)CCc2c1c(OC)c1c(c2)OCO1,SMILES,OpenBabel,2.3.2,24220,bmse001281,BMET001281
COc1ccc2c(c1OC)C(=O)O[C@H]2[C@H]1N(C)CCc2c1c(OC)c1c(c2)OCO1,SMILES_CANONICAL,OpenBabel,2.3.2,24220,bmse001281,BMET001281
"InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m0/s1",InChI,ALATIS,na,24220,bmse001281,BMET001281
CC(=O)Oc1c(ccc2c1oc(=O)cc2)OC(=O)C,SMILES,OpenBabel,2.3.2,24244,bmse001282,BMET001282
CC(=O)Oc1c(ccc2c1oc(=O)cc2)OC(=O)C,SMILES_CANONICAL,OpenBabel,2.3.2,24244,bmse001282,BMET001282
CC(=O)Oc1ccc2ccc(=O)oc2c1OC(C)=O,SMILES,RDKit,2017.09.3,24244,bmse001282,BMET001282
CC(=O)Oc1ccc2ccc(=O)oc2c1OC(C)=O,SMILES_CANONICAL,RDKit,2017.09.3,24244,bmse001282,BMET001282
CC(=O)Oc1ccc2ccc(=O)oc2c1OC(C)=O,SMILES_ISOMERIC,RDKit,2017.09.3,24244,bmse001282,BMET001282
"InChI=1S/C13H10O6/c1-7(14)17-10-5-3-9-4-6-11(16)19-12(9)13(10)18-8(2)15/h3-6H,1-2H3",InChI,ALATIS,na,24244,bmse001282,BMET001282
PXWILQNNCIKVND-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,24244,bmse001282,BMET001282
CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C,SMILES,RDKit,2017.09.3,24268,bmse001283,BMET001283
CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C,SMILES_CANONICAL,RDKit,2017.09.3,24268,bmse001283,BMET001283
CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C,SMILES_ISOMERIC,RDKit,2017.09.3,24268,bmse001283,BMET001283
"InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1",InChI,ALATIS,na,24268,bmse001283,BMET001283
O=C1O[C@@H]2[C@H]([C@H]1[C@]1(O)C[C@@H]3[C@]4([C@@]1([C@@H]2OC4=O)C)O3)C(O)(C)C,SMILES,OpenBabel,2.3.2,24268,bmse001283,BMET001283
O=C1O[C@@H]2[C@H]([C@H]1[C@]1(O)C[C@@H]3[C@]4([C@@]1([C@@H]2OC4=O)C)O3)C(O)(C)C,SMILES_CANONICAL,OpenBabel,2.3.2,24268,bmse001283,BMET001283
RYEFFICCPKWYML-QCGISDTRSA-N,InChI_KEY,OpenBabel,2.3.2,24268,bmse001283,BMET001283
CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c(co2)c1ccc(c(c1)O)O)C,SMILES,OpenBabel,2.3.2,24292,bmse001284,BMET001284
CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c(co2)c1ccc(c(c1)O)O)C,SMILES_CANONICAL,OpenBabel,2.3.2,24292,bmse001284,BMET001284
CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2,SMILES,RDKit,2017.09.3,24292,bmse001284,BMET001284
CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2,SMILES_CANONICAL,RDKit,2017.09.3,24292,bmse001284,BMET001284
CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2,SMILES_ISOMERIC,RDKit,2017.09.3,24292,bmse001284,BMET001284
GHCZYXUOYFOXIP-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,24292,bmse001284,BMET001284
"InChI=1S/C25H24O6/c1-13(2)5-7-15-21(28)20-22(29)17(14-6-8-18(26)19(27)11-14)12-30-24(20)16-9-10-25(3,4)31-23(15)16/h5-6,8-12,26-28H,7H2,1-4H3",InChI,ALATIS,na,24292,bmse001284,BMET001284
C/C=C/c1cc2O[C@@H](C)[C@@H](C(=O)c2c(=O)o1)O,SMILES,OpenBabel,2.3.2,24316,bmse001285,BMET001285
C/C=C/c1cc2O[C@@H](C)[C@@H](C(=O)c2c(=O)o1)O,SMILES_CANONICAL,OpenBabel,2.3.2,24316,bmse001285,BMET001285
CC=Cc1cc2c(c(=O)o1)C(=O)C(O)C(C)O2,SMILES,RDKit,2017.09.3,24316,bmse001285,BMET001285
CC=Cc1cc2c(c(=O)o1)C(=O)C(O)C(C)O2,SMILES_CANONICAL,RDKit,2017.09.3,24316,bmse001285,BMET001285
CC=Cc1cc2c(c(=O)o1)C(=O)C(O)C(C)O2,SMILES_ISOMERIC,RDKit,2017.09.3,24316,bmse001285,BMET001285
"InChI=1S/C12H12O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h3-6,10,13H,1-2H3/b4-3+/t6-,10-/m0/s1",InChI,ALATIS,na,24316,bmse001285,BMET001285
SDKXGAICTNHFCN-DCJAWTJCSA-N,InChI_KEY,OpenBabel,2.3.2,24316,bmse001285,BMET001285
CC1C(=O)CC2C(C)(C)CCCC2(C)C1(O)CCc1ccoc1,SMILES,RDKit,2017.09.3,24340,bmse001286,BMET001286
CC1C(=O)CC2C(C)(C)CCCC2(C)C1(O)CCc1ccoc1,SMILES_CANONICAL,RDKit,2017.09.3,24340,bmse001286,BMET001286
CC1C(=O)CC2C(C)(C)CCCC2(C)C1(O)CCc1ccoc1,SMILES_ISOMERIC,RDKit,2017.09.3,24340,bmse001286,BMET001286
"InChI=1S/C20H30O3/c1-14-16(21)12-17-18(2,3)8-5-9-19(17,4)20(14,22)10-6-15-7-11-23-13-15/h7,11,13-14,17,22H,5-6,8-10,12H2,1-4H3/t14-,17+,19+,20-/m1/s1",InChI,ALATIS,na,24340,bmse001286,BMET001286
O=C1C[C@H]2C(C)(C)CCC[C@@]2([C@@]([C@@H]1C)(O)CCc1cocc1)C,SMILES,OpenBabel,2.3.2,24340,bmse001286,BMET001286
O=C1C[C@H]2C(C)(C)CCC[C@@]2([C@@]([C@@H]1C)(O)CCc1cocc1)C,SMILES_CANONICAL,OpenBabel,2.3.2,24340,bmse001286,BMET001286
UVKYPKNCQJIGKV-PEFDPPPMSA-N,InChI_KEY,OpenBabel,2.3.2,24340,bmse001286,BMET001286
CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)O)CCCC21C,SMILES,RDKit,2017.09.3,24364,bmse001287,BMET001287
CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)O)CCCC21C,SMILES_CANONICAL,RDKit,2017.09.3,24364,bmse001287,BMET001287
CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)O)CCCC21C,SMILES_ISOMERIC,RDKit,2017.09.3,24364,bmse001287,BMET001287
"InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1",InChI,ALATIS,na,24364,bmse001287,BMET001287
NFWKVWVWBFBAOV-MISYRCLQSA-N,InChI_KEY,OpenBabel,2.3.2,24364,bmse001287,BMET001287
OC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C,SMILES,OpenBabel,2.3.2,24364,bmse001287,BMET001287
OC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C,SMILES_CANONICAL,OpenBabel,2.3.2,24364,bmse001287,BMET001287
BBIDMUQZCCGABN-DWJWARBKSA-N,InChI_KEY,OpenBabel,2.3.2,24388,bmse001288,BMET001288
CC1(C)CC23C4COC(=O)C2CCC1C3CC4=O,SMILES,RDKit,2017.09.3,24388,bmse001288,BMET001288
CC1(C)CC23C4COC(=O)C2CCC1C3CC4=O,SMILES_CANONICAL,RDKit,2017.09.3,24388,bmse001288,BMET001288
CC1(C)CC23C4COC(=O)C2CCC1C3CC4=O,SMILES_ISOMERIC,RDKit,2017.09.3,24388,bmse001288,BMET001288
"InChI=1S/C15H20O3/c1-14(2)7-15-9-4-3-8(14)10(15)5-12(16)11(15)6-18-13(9)17/h8-11H,3-7H2,1-2H3/t8-,9+,10-,11+,15-/m1/s1",InChI,ALATIS,na,24388,bmse001288,BMET001288
O=C1OC[C@@H]2[C@@]34[C@H]1CC[C@H]([C@H]4CC2=O)C(C3)(C)C,SMILES,OpenBabel,2.3.2,24388,bmse001288,BMET001288
O=C1OC[C@@H]2[C@@]34[C@H]1CC[C@H]([C@H]4CC2=O)C(C3)(C)C,SMILES_CANONICAL,OpenBabel,2.3.2,24388,bmse001288,BMET001288
CEVCTNCUIVEQOY-JQOWZUPLSA-N,InChI_KEY,OpenBabel,2.3.2,24412,bmse001289,BMET001289
COC1C(O)CCC2(CO2)C1C1(C)OC1CC=C(C)C,SMILES,RDKit,2017.09.3,24412,bmse001289,BMET001289
COC1C(O)CCC2(CO2)C1C1(C)OC1CC=C(C)C,SMILES_CANONICAL,RDKit,2017.09.3,24412,bmse001289,BMET001289
COC1C(O)CCC2(CO2)C1C1(C)OC1CC=C(C)C,SMILES_ISOMERIC,RDKit,2017.09.3,24412,bmse001289,BMET001289
CO[C@@H]1[C@H](O)CC[C@@]2([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)CO2,SMILES,OpenBabel,2.3.2,24412,bmse001289,BMET001289
CO[C@@H]1[C@H](O)CC[C@@]2([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)CO2,SMILES_CANONICAL,OpenBabel,2.3.2,24412,bmse001289,BMET001289
"InChI=1S/C16H26O4/c1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16/h5,11-14,17H,6-9H2,1-4H3/t11-,12-,13-,14-,15+,16+/m1/s1",InChI,ALATIS,na,24412,bmse001289,BMET001289
COc1ccc2c(c1)OC1c3ccc(O)cc3OCC21,SMILES,RDKit,2017.09.3,24436,bmse001290,BMET001290
COc1ccc2c(c1)OC1c3ccc(O)cc3OCC21,SMILES_CANONICAL,RDKit,2017.09.3,24436,bmse001290,BMET001290
COc1ccc2c(c1)OC1c3ccc(O)cc3OCC21,SMILES_ISOMERIC,RDKit,2017.09.3,24436,bmse001290,BMET001290
COc1ccc2c(c1)O[C@@H]1[C@H]2COc2c1ccc(c2)O,SMILES,OpenBabel,2.3.2,24436,bmse001290,BMET001290
COc1ccc2c(c1)O[C@@H]1[C@H]2COc2c1ccc(c2)O,SMILES_CANONICAL,OpenBabel,2.3.2,24436,bmse001290,BMET001290
"InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m0/s1",InChI,ALATIS,na,24436,bmse001290,BMET001290
NSRJSISNDPOJOP-BBRMVZONSA-N,InChI_KEY,OpenBabel,2.3.2,24436,bmse001290,BMET001290
CC(=CC(=O)O[C@@H]1[C@H]2[C@@H](C)C(=O)O[C@H]2[C@@H]([C@@H]([C@H]2[C@]1(C)C(=O)C=C2)C)O)C,SMILES,OpenBabel,2.3.2,24460,bmse001291,BMET001291
CC(=CC(=O)O[C@@H]1[C@H]2[C@@H](C)C(=O)O[C@H]2[C@@H]([C@@H]([C@H]2[C@]1(C)C(=O)C=C2)C)O)C,SMILES_CANONICAL,OpenBabel,2.3.2,24460,bmse001291,BMET001291
CC(C)=CC(=O)OC1C2C(C)C(=O)OC2C(O)C(C)C2C=CC(=O)C21C,SMILES,RDKit,2017.09.3,24460,bmse001291,BMET001291
CC(C)=CC(=O)OC1C2C(C)C(=O)OC2C(O)C(C)C2C=CC(=O)C21C,SMILES_CANONICAL,RDKit,2017.09.3,24460,bmse001291,BMET001291
CC(C)=CC(=O)OC1C2C(C)C(=O)OC2C(O)C(C)C2C=CC(=O)C21C,SMILES_ISOMERIC,RDKit,2017.09.3,24460,bmse001291,BMET001291
CC1C2C=CC(=O)C2(C(C3C(C(=O)OC3C1O)C)OC(=O)C=C(C)C)C,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,24460,bmse001291,BMET001291
DLISCHVYLYGCNV-BJIYNYHXSA-N,InChI_KEY,OpenBabel,2.3.2,24460,bmse001291,BMET001291
DLISCHVYLYGCNV-UHFFFAOYSA-N,InChI_KEY,PUBCHEM_IUPAC,na,24460,bmse001291,BMET001291
"InChI=1S/C20H26O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10-12,15-18,23H,1-5H3/t10-,11-,12+,15+,16-,17-,18-,20-/m1/s1",InChI,ALATIS,na,24460,bmse001291,BMET001291
CC1(C)CCCC2(C)C3=C(CCC12)C(=O)OC3,SMILES,RDKit,2017.09.3,24484,bmse001292,BMET001292
CC1(C)CCCC2(C)C3=C(CCC12)C(=O)OC3,SMILES_CANONICAL,RDKit,2017.09.3,24484,bmse001292,BMET001292
CC1(C)CCCC2(C)C3=C(CCC12)C(=O)OC3,SMILES_ISOMERIC,RDKit,2017.09.3,24484,bmse001292,BMET001292
"InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h12H,4-9H2,1-3H3/t12-,15-/m1/s1",InChI,ALATIS,na,24484,bmse001292,BMET001292
O=C1OCC2=C1CC[C@H]1[C@]2(C)CCCC1(C)C,SMILES,OpenBabel,2.3.2,24484,bmse001292,BMET001292
O=C1OCC2=C1CC[C@H]1[C@]2(C)CCCC1(C)C,SMILES_CANONICAL,OpenBabel,2.3.2,24484,bmse001292,BMET001292
ZERYGJQXPPRRCW-IUODEOHRSA-N,InChI_KEY,OpenBabel,2.3.2,24484,bmse001292,BMET001292
BYPFEZZEUUWMEJ-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,24508,bmse001293,BMET001293
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,SMILES,RDKit,2017.09.3,24508,bmse001293,BMET001293
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,SMILES_CANONICAL,RDKit,2017.09.3,24508,bmse001293,BMET001293
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,SMILES_ISOMERIC,RDKit,2017.09.3,24508,bmse001293,BMET001293
CC(=O)CCCCn1c(=O)c2n(C)cnc2n(c1=O)C,SMILES,OpenBabel,2.3.2,24508,bmse001293,BMET001293
CC(=O)CCCCn1c(=O)c2n(C)cnc2n(c1=O)C,SMILES_CANONICAL,OpenBabel,2.3.2,24508,bmse001293,BMET001293
"InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3",InChI,ALATIS,na,24508,bmse001293,BMET001293
C/C/1=C\CC[C@@]2(C)O[C@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2,SMILES,OpenBabel,2.3.2,24532,bmse001294,BMET001294
C/C/1=C\CC[C@@]2(C)O[C@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2,SMILES_CANONICAL,OpenBabel,2.3.2,24532,bmse001294,BMET001294
C=C1C(=O)OC2C1CCC(C)=CCCC1(C)OC21,SMILES,RDKit,2017.09.3,24532,bmse001294,BMET001294
C=C1C(=O)OC2C1CCC(C)=CCCC1(C)OC21,SMILES_CANONICAL,RDKit,2017.09.3,24532,bmse001294,BMET001294
C=C1C(=O)OC2C1CCC(C)=CCCC1(C)OC21,SMILES_ISOMERIC,RDKit,2017.09.3,24532,bmse001294,BMET001294
"InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13-,15+/m0/s1",InChI,ALATIS,na,24532,bmse001294,BMET001294
KTEXNACQROZXEV-SLXBATTESA-N,InChI_KEY,OpenBabel,2.3.2,24532,bmse001294,BMET001294
"InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)",InChI,ALATIS,na,24556,bmse001295,BMET001295
NMHMNPHRMNGLLB-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,24556,bmse001295,BMET001295
O=C(O)CCc1ccc(O)cc1,SMILES,RDKit,2017.09.3,24556,bmse001295,BMET001295
O=C(O)CCc1ccc(O)cc1,SMILES_CANONICAL,RDKit,2017.09.3,24556,bmse001295,BMET001295
O=C(O)CCc1ccc(O)cc1,SMILES_ISOMERIC,RDKit,2017.09.3,24556,bmse001295,BMET001295
OC(=O)CCc1ccc(cc1)O,SMILES,OpenBabel,2.3.2,24556,bmse001295,BMET001295
OC(=O)CCc1ccc(cc1)O,SMILES_CANONICAL,OpenBabel,2.3.2,24556,bmse001295,BMET001295
C=C(C)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12,SMILES,RDKit,2017.09.3,24580,bmse001296,BMET001296
C=C(C)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12,SMILES_CANONICAL,RDKit,2017.09.3,24580,bmse001296,BMET001296
C=C(C)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12,SMILES_ISOMERIC,RDKit,2017.09.3,24580,bmse001296,BMET001296
FVWJYYTZTCVBKE-ROUWMTJPSA-N,InChI_KEY,OpenBabel,2.3.2,24580,bmse001296,BMET001296
"InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1",InChI,ALATIS,na,24580,bmse001296,BMET001296
OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C,SMILES,OpenBabel,2.3.2,24580,bmse001296,BMET001296
OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C,SMILES_CANONICAL,OpenBabel,2.3.2,24580,bmse001296,BMET001296
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O,SMILES,OpenBabel,2.3.2,24604,bmse001297,BMET001297
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O,SMILES_CANONICAL,OpenBabel,2.3.2,24604,bmse001297,BMET001297
Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,SMILES,RDKit,2017.09.3,24604,bmse001297,BMET001297
Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,SMILES_CANONICAL,RDKit,2017.09.3,24604,bmse001297,BMET001297
Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,SMILES_ISOMERIC,RDKit,2017.09.3,24604,bmse001297,BMET001297
"InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3",InChI,ALATIS,na,24604,bmse001297,BMET001297
RHMXXJGYXNZAPX-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,24604,bmse001297,BMET001297
"InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H",InChI,ALATIS,na,24628,bmse001298,BMET001298
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,SMILES,RDKit,2017.09.3,24628,bmse001298,BMET001298
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,SMILES_CANONICAL,RDKit,2017.09.3,24628,bmse001298,BMET001298
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,SMILES_ISOMERIC,RDKit,2017.09.3,24628,bmse001298,BMET001298
Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O,SMILES,OpenBabel,2.3.2,24628,bmse001298,BMET001298
Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O,SMILES_CANONICAL,OpenBabel,2.3.2,24628,bmse001298,BMET001298
ZQSIJRDFPHDXIC-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,24628,bmse001298,BMET001298
C=C1C(=O)OC2C1CCC(C)C1(O)C=CC(=O)C21C,SMILES,RDKit,2017.09.3,24652,bmse001299,BMET001299
C=C1C(=O)OC2C1CCC(C)C1(O)C=CC(=O)C21C,SMILES_CANONICAL,RDKit,2017.09.3,24652,bmse001299,BMET001299
C=C1C(=O)OC2C1CCC(C)C1(O)C=CC(=O)C21C,SMILES_ISOMERIC,RDKit,2017.09.3,24652,bmse001299,BMET001299
"InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15-/m0/s1",InChI,ALATIS,na,24652,bmse001299,BMET001299
LLQCRTZROWMVOL-DYDIJXKYSA-N,InChI_KEY,OpenBabel,2.3.2,24652,bmse001299,BMET001299
O=C1O[C@@H]2[C@H](C1=C)CC[C@@H]([C@@]1([C@@]2(C)C(=O)C=C1)O)C,SMILES,OpenBabel,2.3.2,24652,bmse001299,BMET001299
O=C1O[C@@H]2[C@H](C1=C)CC[C@@H]([C@@]1([C@@]2(C)C(=O)C=C1)O)C,SMILES_CANONICAL,OpenBabel,2.3.2,24652,bmse001299,BMET001299
COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)CCc2cc(OC)c(OC)c(OC)c2)C1OC,SMILES,RDKit,2017.09.3,24676,bmse001300,BMET001300
COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)CCc2cc(OC)c(OC)c(OC)c2)C1OC,SMILES_CANONICAL,RDKit,2017.09.3,24676,bmse001300,BMET001300
COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)CCc2cc(OC)c(OC)c(OC)c2)C1OC,SMILES_ISOMERIC,RDKit,2017.09.3,24676,bmse001300,BMET001300
COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)CCC6=CC(=C(C(=C6)OC)OC)OC,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,24676,bmse001300,BMET001300
COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@H](C2)C[C@@H]([C@H]([C@H]1C(=O)OC)OC)OC(=O)CCc1cc(OC)c(c(c1)OC)OC,SMILES,OpenBabel,2.3.2,24676,bmse001300,BMET001300
COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@H](C2)C[C@@H]([C@H]([C@H]1C(=O)OC)OC)OC(=O)CCc1cc(OC)c(c(c1)OC)OC,SMILES_CANONICAL,OpenBabel,2.3.2,24676,bmse001300,BMET001300
"InChI=1S/C35H44N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h8-9,13-14,16,20,24,26,29,31,34,36H,7,10-12,15,17-18H2,1-6H3/t20-,24-,26+,29-,31-,34+/m0/s1",InChI,ALATIS,na,24676,bmse001300,BMET001300
PYYLUPQQQNZLDO-RXNDXQBHSA-N,InChI_KEY,OpenBabel,2.3.2,24676,bmse001300,BMET001300
PYYLUPQQQNZLDO-UHFFFAOYSA-N,InChI_KEY,PUBCHEM_IUPAC,na,24676,bmse001300,BMET001300
CCCCCc1cc(O)cc2c1Oc1cc(O)cc(C(=O)CCCC)c1C(=O)O2,SMILES,RDKit,2017.09.3,24700,bmse001301,BMET001301
CCCCCc1cc(O)cc2c1Oc1cc(O)cc(C(=O)CCCC)c1C(=O)O2,SMILES_CANONICAL,RDKit,2017.09.3,24700,bmse001301,BMET001301
CCCCCc1cc(O)cc2c1Oc1cc(O)cc(C(=O)CCCC)c1C(=O)O2,SMILES_ISOMERIC,RDKit,2017.09.3,24700,bmse001301,BMET001301
CCCCCc1cc(O)cc2c1Oc1cc(O)cc(c1C(=O)O2)C(=O)CCCC,SMILES,OpenBabel,2.3.2,24700,bmse001301,BMET001301
CCCCCc1cc(O)cc2c1Oc1cc(O)cc(c1C(=O)O2)C(=O)CCCC,SMILES_CANONICAL,OpenBabel,2.3.2,24700,bmse001301,BMET001301
"InChI=1S/C23H26O6/c1-3-5-7-8-14-10-15(24)13-20-22(14)28-19-12-16(25)11-17(18(26)9-6-4-2)21(19)23(27)29-20/h10-13,24-25H,3-9H2,1-2H3",InChI,ALATIS,na,24700,bmse001301,BMET001301
ZSMRNRJMUKTCNH-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,24700,bmse001301,BMET001301
"InChI=1S/C15H12O7/c16-8-2-1-6(3-9(8)17)15-14(21)13(20)7-4-10(18)11(19)5-12(7)22-15/h1-5,14-19,21H/t14-,15-/m0/s1",InChI,ALATIS,na,24724,bmse001302,BMET001302
JIVANWVLNGMSOX-GJZGRUSLSA-N,InChI_KEY,OpenBabel,2.3.2,24724,bmse001302,BMET001302
O=C1[C@H](O)[C@@H](Oc2c1cc(O)c(c2)O)c1ccc(c(c1)O)O,SMILES,OpenBabel,2.3.2,24724,bmse001302,BMET001302
O=C1[C@H](O)[C@@H](Oc2c1cc(O)c(c2)O)c1ccc(c(c1)O)O,SMILES_CANONICAL,OpenBabel,2.3.2,24724,bmse001302,BMET001302
O=C1c2cc(O)c(O)cc2OC(c2ccc(O)c(O)c2)C1O,SMILES,RDKit,2017.09.3,24724,bmse001302,BMET001302
O=C1c2cc(O)c(O)cc2OC(c2ccc(O)c(O)c2)C1O,SMILES_CANONICAL,RDKit,2017.09.3,24724,bmse001302,BMET001302
O=C1c2cc(O)c(O)cc2OC(c2ccc(O)c(O)c2)C1O,SMILES_ISOMERIC,RDKit,2017.09.3,24724,bmse001302,BMET001302
BLGXFZZNTVWLAY-AECJZGCLSA-N,InChI_KEY,OpenBabel,2.3.2,24748,bmse001303,BMET001303
COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21,SMILES,RDKit,2017.09.3,24748,bmse001303,BMET001303
COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21,SMILES_CANONICAL,RDKit,2017.09.3,24748,bmse001303,BMET001303
COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21,SMILES_ISOMERIC,RDKit,2017.09.3,24748,bmse001303,BMET001303
COC(=O)[C@H]1[C@@H](O)CC[C@@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1,SMILES,OpenBabel,2.3.2,24748,bmse001303,BMET001303
COC(=O)[C@H]1[C@@H](O)CC[C@@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1,SMILES_CANONICAL,OpenBabel,2.3.2,24748,bmse001303,BMET001303
"InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17+,18-,19+/m0/s1",InChI,ALATIS,na,24748,bmse001303,BMET001303
CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O,SMILES,RDKit,2017.09.3,24772,bmse001304,BMET001304
CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O,SMILES_CANONICAL,RDKit,2017.09.3,24772,bmse001304,BMET001304
CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O,SMILES_ISOMERIC,RDKit,2017.09.3,24772,bmse001304,BMET001304
"InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3",InChI,ALATIS,na,24772,bmse001304,BMET001304
O=C1C2=C(OC(CC2)(C)C)c2c(C1=O)cccc2,SMILES,OpenBabel,2.3.2,24772,bmse001304,BMET001304
O=C1C2=C(OC(CC2)(C)C)c2c(C1=O)cccc2,SMILES_CANONICAL,OpenBabel,2.3.2,24772,bmse001304,BMET001304
QZPQTZZNNJUOLS-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,24772,bmse001304,BMET001304
CC1CCCC(N1C)/C=C/C2C3CCCCC3CC4C2C(OC4=O)C,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,24796,bmse001305,BMET001305
CC1CCCC(N1C)C=CC2C3CCCCC3CC4C2C(OC4=O)C,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,24796,bmse001305,BMET001305
CC1OC(=O)C2CC3CCCCC3C(C=CC3CCCC(C)N3C)C12,SMILES,RDKit,2017.09.3,24796,bmse001305,BMET001305
CC1OC(=O)C2CC3CCCCC3C(C=CC3CCCC(C)N3C)C12,SMILES_CANONICAL,RDKit,2017.09.3,24796,bmse001305,BMET001305
CC1OC(=O)C2CC3CCCCC3C(C=CC3CCCC(C)N3C)C12,SMILES_ISOMERIC,RDKit,2017.09.3,24796,bmse001305,BMET001305
C[C@H]1OC(=O)[C@@H]2[C@H]1[C@H](/C=C/[C@H]1CCC[C@H](N1C)C)[C@H]1CCCC[C@@H]1C2,SMILES,OpenBabel,2.3.2,24796,bmse001305,BMET001305
C[C@H]1OC(=O)[C@@H]2[C@H]1[C@H](/C=C/[C@H]1CCC[C@H](N1C)C)[C@H]1CCCC[C@@H]1C2,SMILES_CANONICAL,OpenBabel,2.3.2,24796,bmse001305,BMET001305
FMPNFDSPHNUFOS-JQLXZDEVSA-N,InChI_KEY,OpenBabel,2.3.2,24796,bmse001305,BMET001305
FMPNFDSPHNUFOS-VAWYXSNFSA-N,InChI_KEY,PUBCHEM_IUPAC,na,24796,bmse001305,BMET001305
"InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16-,17-,18+,19-,20+,21-/m1/s1",InChI,ALATIS,na,24796,bmse001305,BMET001305
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O,SMILES,RDKit,2017.09.3,24820,bmse001306,BMET001306
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O,SMILES_CANONICAL,RDKit,2017.09.3,24820,bmse001306,BMET001306
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O,SMILES_ISOMERIC,RDKit,2017.09.3,24820,bmse001306,BMET001306
"InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1",InChI,ALATIS,na,24820,bmse001306,BMET001306
O[C@@H](C[C@H](CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1,SMILES,OpenBabel,2.3.2,24820,bmse001306,BMET001306
O[C@@H](C[C@H](CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1,SMILES_CANONICAL,OpenBabel,2.3.2,24820,bmse001306,BMET001306
XUKUURHRXDUEBC-KAYWLYCHSA-N,InChI_KEY,OpenBabel,2.3.2,24820,bmse001306,BMET001306
"InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1",InChI,ALATIS,na,24844,bmse001307,BMET001307
Nc1ncnc2c1ncn2C1OC(CO)CC1O,SMILES,RDKit,2017.09.3,24844,bmse001307,BMET001307
Nc1ncnc2c1ncn2C1OC(CO)CC1O,SMILES_CANONICAL,RDKit,2017.09.3,24844,bmse001307,BMET001307
Nc1ncnc2c1ncn2C1OC(CO)CC1O,SMILES_ISOMERIC,RDKit,2017.09.3,24844,bmse001307,BMET001307
OC[C@@H]1C[C@H]([C@@H](O1)n1cnc2c1ncnc2N)O,SMILES,OpenBabel,2.3.2,24844,bmse001307,BMET001307
OC[C@@H]1C[C@H]([C@@H](O1)n1cnc2c1ncnc2N)O,SMILES_CANONICAL,OpenBabel,2.3.2,24844,bmse001307,BMET001307
OFEZSBMBBKLLBJ-BAJZRUMYSA-N,InChI_KEY,OpenBabel,2.3.2,24844,bmse001307,BMET001307
ARGKVCXINMKCAZ-UZRWAPQLSA-N,InChI_KEY,OpenBabel,2.3.2,24868,bmse001308,BMET001308
COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3O2)cc1O,SMILES,RDKit,2017.09.3,24868,bmse001308,BMET001308
COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3O2)cc1O,SMILES_CANONICAL,RDKit,2017.09.3,24868,bmse001308,BMET001308
COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3O2)cc1O,SMILES_ISOMERIC,RDKit,2017.09.3,24868,bmse001308,BMET001308
"InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1",InChI,ALATIS,na,24868,bmse001308,BMET001308
OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O,SMILES,OpenBabel,2.3.2,24868,bmse001308,BMET001308
OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O,SMILES_CANONICAL,OpenBabel,2.3.2,24868,bmse001308,BMET001308
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C,SMILES,RDKit,2017.09.3,24892,bmse001309,BMET001309
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C,SMILES_CANONICAL,RDKit,2017.09.3,24892,bmse001309,BMET001309
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C,SMILES_ISOMERIC,RDKit,2017.09.3,24892,bmse001309,BMET001309
"InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1",InChI,ALATIS,na,24892,bmse001309,BMET001309
OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C,SMILES,OpenBabel,2.3.2,24892,bmse001309,BMET001309
OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C,SMILES_CANONICAL,OpenBabel,2.3.2,24892,bmse001309,BMET001309
PRAUVHZJPXOEIF-AOLYGAPISA-N,InChI_KEY,OpenBabel,2.3.2,24892,bmse001309,BMET001309
COc1cc(C)c2c(c1C=O)Oc1c(OC2=O)c(C)c(c2c1[C@@H](O)OC2=O)O,SMILES,OpenBabel,2.3.2,24916,bmse001310,BMET001310
COc1cc(C)c2c(c1C=O)Oc1c(OC2=O)c(C)c(c2c1[C@@H](O)OC2=O)O,SMILES_CANONICAL,OpenBabel,2.3.2,24916,bmse001310,BMET001310
COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O,SMILES,RDKit,2017.09.3,24916,bmse001310,BMET001310
COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O,SMILES_CANONICAL,RDKit,2017.09.3,24916,bmse001310,BMET001310
COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O,SMILES_ISOMERIC,RDKit,2017.09.3,24916,bmse001310,BMET001310
"InChI=1S/C19H14O9/c1-6-4-9(25-3)8(5-20)15-10(6)17(22)27-14-7(2)13(21)11-12(16(14)26-15)19(24)28-18(11)23/h4-5,19,21,24H,1-3H3/t19-/m0/s1",InChI,ALATIS,na,24916,bmse001310,BMET001310
SKCUFZLDTAYNBZ-IBGZPJMESA-N,InChI_KEY,OpenBabel,2.3.2,24916,bmse001310,BMET001310
CCC(C)c1occ2c(O)c(C(=O)O)c(=O)cc-2c1C,SMILES,RDKit,2017.09.3,24940,bmse001311,BMET001311
CCC(C)c1occ2c(O)c(C(=O)O)c(=O)cc-2c1C,SMILES_CANONICAL,RDKit,2017.09.3,24940,bmse001311,BMET001311
CCC(C)c1occ2c(O)c(C(=O)O)c(=O)cc-2c1C,SMILES_ISOMERIC,RDKit,2017.09.3,24940,bmse001311,BMET001311
CC[C@@H](c1occ2c(c1C)cc(=O)c(c2O)C(=O)O)C,SMILES,OpenBabel,2.3.2,24940,bmse001311,BMET001311
CC[C@@H](c1occ2c(c1C)cc(=O)c(c2O)C(=O)O)C,SMILES_CANONICAL,OpenBabel,2.3.2,24940,bmse001311,BMET001311
DZBCEUTUWOWUDY-ZETCQYMHSA-N,InChI_KEY,OpenBabel,2.3.2,24940,bmse001311,BMET001311
"InChI=1S/C15H16O5/c1-4-7(2)14-8(3)9-5-11(16)12(15(18)19)13(17)10(9)6-20-14/h5-7,17H,4H2,1-3H3,(H,18,19)/t7-/m0/s1",InChI,ALATIS,na,24940,bmse001311,BMET001311
CC1CCC2(O)C(C)(C)C3CCC2(C)C1C3,SMILES,RDKit,2017.09.3,24964,bmse001312,BMET001312
CC1CCC2(O)C(C)(C)C3CCC2(C)C1C3,SMILES_CANONICAL,RDKit,2017.09.3,24964,bmse001312,BMET001312
CC1CCC2(O)C(C)(C)C3CCC2(C)C1C3,SMILES_ISOMERIC,RDKit,2017.09.3,24964,bmse001312,BMET001312
C[C@H]1CC[C@@]2([C@@]3([C@H]1C[C@H](C2(C)C)CC3)C)O,SMILES,OpenBabel,2.3.2,24964,bmse001312,BMET001312
C[C@H]1CC[C@@]2([C@@]3([C@H]1C[C@H](C2(C)C)CC3)C)O,SMILES_CANONICAL,OpenBabel,2.3.2,24964,bmse001312,BMET001312
GGHMUJBZYLPWFD-CUZKYEQNSA-N,InChI_KEY,OpenBabel,2.3.2,24964,bmse001312,BMET001312
"InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m0/s1",InChI,ALATIS,na,24964,bmse001312,BMET001312
COc1cc(ccc1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)OC,SMILES,OpenBabel,2.3.2,24988,bmse001313,BMET001313
COc1cc(ccc1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)OC,SMILES_CANONICAL,OpenBabel,2.3.2,24988,bmse001313,BMET001313
COc1ccc(C2OCC3C(c4cc(OC)c(OC)c(OC)c4)OCC23)cc1OC,SMILES,RDKit,2017.09.3,24988,bmse001313,BMET001313
COc1ccc(C2OCC3C(c4cc(OC)c(OC)c(OC)c4)OCC23)cc1OC,SMILES_CANONICAL,RDKit,2017.09.3,24988,bmse001313,BMET001313
COc1ccc(C2OCC3C(c4cc(OC)c(OC)c(OC)c4)OCC23)cc1OC,SMILES_ISOMERIC,RDKit,2017.09.3,24988,bmse001313,BMET001313
"InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3/t15-,16-,21+,22+/m0/s1",InChI,ALATIS,na,24988,bmse001313,BMET001313
MFIHSKBTNZNJIK-RZTYQLBFSA-N,InChI_KEY,OpenBabel,2.3.2,24988,bmse001313,BMET001313
AZKVWQKMDGGDSV-BCMRRPTOSA-N,InChI_KEY,OpenBabel,2.3.2,25012,bmse001314,BMET001314
COC(=O)C1=COC(O)C2C(CO)=CCC12,SMILES,RDKit,2017.09.3,25012,bmse001314,BMET001314
COC(=O)C1=COC(O)C2C(CO)=CCC12,SMILES_CANONICAL,RDKit,2017.09.3,25012,bmse001314,BMET001314
COC(=O)C1=COC(O)C2C(CO)=CCC12,SMILES_ISOMERIC,RDKit,2017.09.3,25012,bmse001314,BMET001314
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O,SMILES,OpenBabel,2.3.2,25012,bmse001314,BMET001314
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O,SMILES_CANONICAL,OpenBabel,2.3.2,25012,bmse001314,BMET001314
"InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1",InChI,ALATIS,na,25012,bmse001314,BMET001314
C=CC(C)(C=Cc1ccc(O)cc1)CCC=C(C)C,SMILES,RDKit,2017.09.3,25036,bmse001315,BMET001315
C=CC(C)(C=Cc1ccc(O)cc1)CCC=C(C)C,SMILES_CANONICAL,RDKit,2017.09.3,25036,bmse001315,BMET001315
C=CC(C)(C=Cc1ccc(O)cc1)CCC=C(C)C,SMILES_ISOMERIC,RDKit,2017.09.3,25036,bmse001315,BMET001315
C=C[C@@](/C=C/c1ccc(cc1)O)(CCC=C(C)C)C,SMILES,OpenBabel,2.3.2,25036,bmse001315,BMET001315
C=C[C@@](/C=C/c1ccc(cc1)O)(CCC=C(C)C)C,SMILES_CANONICAL,OpenBabel,2.3.2,25036,bmse001315,BMET001315
"InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1",InChI,ALATIS,na,25036,bmse001315,BMET001315
LFYJSSARVMHQJB-QIXNEVBVSA-N,InChI_KEY,OpenBabel,2.3.2,25036,bmse001315,BMET001315
COc1cc(O)cc(O)c1C(=O)C=Cc1ccccc1,SMILES,RDKit,2017.09.3,25060,bmse001316,BMET001316
COc1cc(O)cc(O)c1C(=O)C=Cc1ccccc1,SMILES_CANONICAL,RDKit,2017.09.3,25060,bmse001316,BMET001316
COc1cc(O)cc(O)c1C(=O)C=Cc1ccccc1,SMILES_ISOMERIC,RDKit,2017.09.3,25060,bmse001316,BMET001316
COc1cc(O)cc(c1C(=O)/C=C/c1ccccc1)O,SMILES,OpenBabel,2.3.2,25060,bmse001316,BMET001316
COc1cc(O)cc(c1C(=O)/C=C/c1ccccc1)O,SMILES_CANONICAL,OpenBabel,2.3.2,25060,bmse001316,BMET001316
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1,SMILES,RDKit,2017.09.3,25276,bmse001325,BMET001325
"InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+",InChI,ALATIS,na,25060,bmse001316,BMET001316
NYSZJNUIVUBQMM-BQYQJAHWSA-N,InChI_KEY,OpenBabel,2.3.2,25060,bmse001316,BMET001316
CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1,SMILES,RDKit,2017.09.3,25084,bmse001317,BMET001317
CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1,SMILES_CANONICAL,RDKit,2017.09.3,25084,bmse001317,BMET001317
CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1,SMILES_ISOMERIC,RDKit,2017.09.3,25084,bmse001317,BMET001317
"InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1",InChI,ALATIS,na,25084,bmse001317,BMET001317
O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@@H](O)CC3)C)C[C@H]([C@H]1[C@@]2(C)CC[C@@H]1[C@@]1(C)CCCC(O1)(C)C)O,SMILES,OpenBabel,2.3.2,25084,bmse001317,BMET001317
O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@@H](O)CC3)C)C[C@H]([C@H]1[C@@]2(C)CC[C@@H]1[C@@]1(C)CCCC(O1)(C)C)O,SMILES_CANONICAL,OpenBabel,2.3.2,25084,bmse001317,BMET001317
QFJUYMMIBFBOJY-UXZRXANASA-N,InChI_KEY,OpenBabel,2.3.2,25084,bmse001317,BMET001317
COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O,SMILES,RDKit,2017.09.3,25108,bmse001318,BMET001318
COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O,SMILES_CANONICAL,RDKit,2017.09.3,25108,bmse001318,BMET001318
COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O,SMILES_ISOMERIC,RDKit,2017.09.3,25108,bmse001318,BMET001318
"InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1",InChI,ALATIS,na,25108,bmse001318,BMET001318
OC[C@H]1Oc2ccc(cc2O[C@@H]1c1ccc(c(c1)OC)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O,SMILES,OpenBabel,2.3.2,25108,bmse001318,BMET001318
OC[C@H]1Oc2ccc(cc2O[C@@H]1c1ccc(c(c1)OC)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O,SMILES_CANONICAL,OpenBabel,2.3.2,25108,bmse001318,BMET001318
SEBFKMXJBCUCAI-HKTJVKLFSA-N,InChI_KEY,OpenBabel,2.3.2,25108,bmse001318,BMET001318
C=C1C(=O)OC2C1CCC(=C)C1CCC(=C)C12,SMILES,RDKit,2017.09.3,25132,bmse001319,BMET001319
C=C1C(=O)OC2C1CCC(=C)C1CCC(=C)C12,SMILES_CANONICAL,RDKit,2017.09.3,25132,bmse001319,BMET001319
C=C1C(=O)OC2C1CCC(=C)C1CCC(=C)C12,SMILES_ISOMERIC,RDKit,2017.09.3,25132,bmse001319,BMET001319
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1[C@@H]2C(=C)CC1,SMILES,OpenBabel,2.3.2,25132,bmse001319,BMET001319
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1[C@@H]2C(=C)CC1,SMILES_CANONICAL,OpenBabel,2.3.2,25132,bmse001319,BMET001319
"InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1",InChI,ALATIS,na,25132,bmse001319,BMET001319
NETSQGRTUNRXEO-XUXIUFHCSA-N,InChI_KEY,OpenBabel,2.3.2,25132,bmse001319,BMET001319
"InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H",InChI,ALATIS,na,25156,bmse001320,BMET001320
O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12,SMILES,RDKit,2017.09.3,25156,bmse001320,BMET001320
O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12,SMILES_CANONICAL,RDKit,2017.09.3,25156,bmse001320,BMET001320
O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12,SMILES_ISOMERIC,RDKit,2017.09.3,25156,bmse001320,BMET001320
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1,SMILES,OpenBabel,2.3.2,25156,bmse001320,BMET001320
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1,SMILES_CANONICAL,OpenBabel,2.3.2,25156,bmse001320,BMET001320
VCCRNZQBSJXYJD-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,25156,bmse001320,BMET001320
COc1cc(/C=C/c2ccc(cc2)O)cc(c1)OC,SMILES,OpenBabel,2.3.2,25180,bmse001321,BMET001321
COc1cc(/C=C/c2ccc(cc2)O)cc(c1)OC,SMILES_CANONICAL,OpenBabel,2.3.2,25180,bmse001321,BMET001321
COc1cc(C=Cc2ccc(O)cc2)cc(OC)c1,SMILES,RDKit,2017.09.3,25180,bmse001321,BMET001321
COc1cc(C=Cc2ccc(O)cc2)cc(OC)c1,SMILES_CANONICAL,RDKit,2017.09.3,25180,bmse001321,BMET001321
COc1cc(C=Cc2ccc(O)cc2)cc(OC)c1,SMILES_ISOMERIC,RDKit,2017.09.3,25180,bmse001321,BMET001321
"InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+",InChI,ALATIS,na,25180,bmse001321,BMET001321
VLEUZFDZJKSGMX-ONEGZZNKSA-N,InChI_KEY,OpenBabel,2.3.2,25180,bmse001321,BMET001321
BBNQQADTFFCFGB-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,25204,bmse001322,BMET001322
"InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H",InChI,ALATIS,na,25204,bmse001322,BMET001322
O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21,SMILES,RDKit,2017.09.3,25204,bmse001322,BMET001322
O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21,SMILES_CANONICAL,RDKit,2017.09.3,25204,bmse001322,BMET001322
O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21,SMILES_ISOMERIC,RDKit,2017.09.3,25204,bmse001322,BMET001322
Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O,SMILES,OpenBabel,2.3.2,25204,bmse001322,BMET001322
Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O,SMILES_CANONICAL,OpenBabel,2.3.2,25204,bmse001322,BMET001322
COc1ccc(C(C)=O)c(O)c1,SMILES,RDKit,2017.09.3,25228,bmse001323,BMET001323
COc1ccc(C(C)=O)c(O)c1,SMILES_CANONICAL,RDKit,2017.09.3,25228,bmse001323,BMET001323
COc1ccc(C(C)=O)c(O)c1,SMILES_ISOMERIC,RDKit,2017.09.3,25228,bmse001323,BMET001323
COc1ccc(c(c1)O)C(=O)C,SMILES,OpenBabel,2.3.2,25228,bmse001323,BMET001323
COc1ccc(c(c1)O)C(=O)C,SMILES_CANONICAL,OpenBabel,2.3.2,25228,bmse001323,BMET001323
"InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3",InChI,ALATIS,na,25228,bmse001323,BMET001323
UILPJVPSNHJFIK-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,25228,bmse001323,BMET001323
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,SMILES,RDKit,2017.09.3,25252,bmse001324,BMET001324
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,SMILES_CANONICAL,RDKit,2017.09.3,25252,bmse001324,BMET001324
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,SMILES_ISOMERIC,RDKit,2017.09.3,25252,bmse001324,BMET001324
CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4cc3Cn1c2=O,SMILES,OpenBabel,2.3.2,25252,bmse001324,BMET001324
CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4cc3Cn1c2=O,SMILES_CANONICAL,OpenBabel,2.3.2,25252,bmse001324,BMET001324
"InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1",InChI,ALATIS,na,25252,bmse001324,BMET001324
VSJKWCGYPAHWDS-FQEVSTJZSA-N,InChI_KEY,OpenBabel,2.3.2,25252,bmse001324,BMET001324
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1,SMILES_CANONICAL,RDKit,2017.09.3,25276,bmse001325,BMET001325
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1,SMILES_ISOMERIC,RDKit,2017.09.3,25276,bmse001325,BMET001325
"InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1",InChI,ALATIS,na,25276,bmse001325,BMET001325
MDZKJHQSJHYOHJ-LLICELPBSA-N,InChI_KEY,OpenBabel,2.3.2,25276,bmse001325,BMET001325
O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C,SMILES,OpenBabel,2.3.2,25276,bmse001325,BMET001325
O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C,SMILES_CANONICAL,OpenBabel,2.3.2,25276,bmse001325,BMET001325
CC1OC(OC2C(OC(C(O)CO)C(O)C(O)C=O)OC(CO)C(O)C2O)C(O)C(O)C1O,SMILES,RDKit,2017.09.3,25300,bmse001326,BMET001326
CC1OC(OC2C(OC(C(O)CO)C(O)C(O)C=O)OC(CO)C(O)C2O)C(O)C(O)C1O,SMILES_CANONICAL,RDKit,2017.09.3,25300,bmse001326,BMET001326
CC1OC(OC2C(OC(C(O)CO)C(O)C(O)C=O)OC(CO)C(O)C2O)C(O)C(O)C1O,SMILES_ISOMERIC,RDKit,2017.09.3,25300,bmse001326,BMET001326
HWHQUWQCBPAQQH-BWRPKUOHSA-N,InChI_KEY,OpenBabel,2.3.2,25300,bmse001326,BMET001326
"InChI=1S/C18H32O15/c1-5-9(24)12(27)14(29)17(30-5)33-16-13(28)11(26)8(4-21)31-18(16)32-15(7(23)3-20)10(25)6(22)2-19/h2,5-18,20-29H,3-4H2,1H3/t5-,6-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17-,18-/m0/s1",InChI,ALATIS,na,25300,bmse001326,BMET001326
OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O)O,SMILES,OpenBabel,2.3.2,25300,bmse001326,BMET001326
OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O)O,SMILES_CANONICAL,OpenBabel,2.3.2,25300,bmse001326,BMET001326
AXQLFFDZXPOFPO-YOZLSADCSA-N,InChI_KEY,OpenBabel,2.3.2,25333,bmse001327,BMET001327
CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O,SMILES,RDKit,2017.09.3,25333,bmse001327,BMET001327
CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O,SMILES_CANONICAL,RDKit,2017.09.3,25333,bmse001327,BMET001327
CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O,SMILES_ISOMERIC,RDKit,2017.09.3,25333,bmse001327,BMET001327
"InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+/m1/s1",InChI,ALATIS,na,25333,bmse001327,BMET001327
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O,SMILES,OpenBabel,2.3.2,25333,bmse001327,BMET001327
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O,SMILES_CANONICAL,OpenBabel,2.3.2,25333,bmse001327,BMET001327
CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O,SMILES,RDKit,2017.09.3,25366,bmse001328,BMET001328
CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O,SMILES_CANONICAL,RDKit,2017.09.3,25366,bmse001328,BMET001328
CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O,SMILES_ISOMERIC,RDKit,2017.09.3,25366,bmse001328,BMET001328
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3O)CO)OC4C(C(OC(C4O)OC5C(OC(C(C5O)O)O)CO)CO)O)NC(=O)C)CO)O)O)O)O)O,SMILES_CANONICAL,PUBCHEM_OPENEYE,na,25366,bmse001328,BMET001328
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO)O)NC(=O)C)CO)O)O)O)O)O,SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,25366,bmse001328,BMET001328
FZIVHOUANIQOMU-UFYAFABYSA-N,InChI_KEY,OpenBabel,2.3.2,25366,bmse001328,BMET001328
FZIVHOUANIQOMU-YIHIYSSUSA-N,InChI_KEY,PUBCHEM_IUPAC,na,25366,bmse001328,BMET001328
"InChI=1S/C32H55NO25/c1-7-14(39)18(43)22(47)30(50-7)58-27-19(44)15(40)9(3-34)54-32(27)56-25-13(33-8(2)38)29(52-10(4-35)16(25)41)57-26-17(42)11(5-36)53-31(23(26)48)55-24-12(6-37)51-28(49)21(46)20(24)45/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16+,17-,18+,19-,20+,21+,22-,23+,24+,25+,26-,27+,28-,29-,30-,31-,32-/m0/s1",InChI,ALATIS,na,25366,bmse001328,BMET001328
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]([C@@H]2O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O)NC(=O)C,SMILES,OpenBabel,2.3.2,25366,bmse001328,BMET001328
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]([C@@H]2O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O)NC(=O)C,SMILES_CANONICAL,OpenBabel,2.3.2,25366,bmse001328,BMET001328
CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)[O-])OC2C(C(OC(C2O)OC(C(CO)O)C(C(C=O)O)O)CO)O)O.[Na+],SMILES_CANONICAL,PUBCHEM_OPENEYE,na,25399,bmse001329,BMET001329
CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C2O)(C(=O)[O-])OC1C(O)C(O)CO.[Na+],SMILES,RDKit,2017.09.3,25399,bmse001329,BMET001329
CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C2O)(C(=O)[O-])OC1C(O)C(O)CO.[Na+],SMILES_CANONICAL,RDKit,2017.09.3,25399,bmse001329,BMET001329
CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C2O)(C(=O)[O-])OC1C(O)C(O)CO.[Na+],SMILES_ISOMERIC,RDKit,2017.09.3,25399,bmse001329,BMET001329
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)[O-])O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)O.[Na+],SMILES_ISOMERIC,PUBCHEM_OPENEYE,na,25399,bmse001329,BMET001329
"InChI=1S/C23H39NO19.Na/c1-7(29)24-13-8(30)2-23(22(38)39,42-19(13)15(35)10(32)4-26)43-20-16(36)12(6-28)40-21(17(20)37)41-18(11(33)5-27)14(34)9(31)3-25;/h3,8-21,26-28,30-37H,2,4-6H2,1H3,(H,24,29)(H,38,39);/q;+1/p-1/t8-,9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20-,21-,23-;/m0./s1",InChI,ALATIS,na,25399,bmse001329,BMET001329
LTWFUJWFLMHANB-TZCPRLTCSA-M,InChI_KEY,OpenBabel,2.3.2,25399,bmse001329,BMET001329
OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])O)O.[Na+],SMILES,OpenBabel,2.3.2,25399,bmse001329,BMET001329
OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])O)O.[Na+],SMILES_CANONICAL,OpenBabel,2.3.2,25399,bmse001329,BMET001329
AUNPEJDACLEKSC-XAXAJUSHSA-N,InChI_KEY,OpenBabel,2.3.2,25432,bmse001330,BMET001330
CC1OC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)C(O)C(O)C1O,SMILES,RDKit,2017.09.3,25432,bmse001330,BMET001330
CC1OC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)C(O)C(O)C1O,SMILES_CANONICAL,RDKit,2017.09.3,25432,bmse001330,BMET001330
CC1OC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)C(O)C(O)C1O,SMILES_ISOMERIC,RDKit,2017.09.3,25432,bmse001330,BMET001330
"InChI=1S/C18H32O15/c1-4-7(21)9(23)12(26)17(29-4)33-15-8(22)5(2-19)31-18(13(15)27)32-14-6(3-20)30-16(28)11(25)10(14)24/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9+,10+,11+,12-,13+,14+,15-,16-,17+,18-/m0/s1",InChI,ALATIS,na,25432,bmse001330,BMET001330
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O,SMILES,OpenBabel,2.3.2,25432,bmse001330,BMET001330
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O,SMILES_CANONICAL,OpenBabel,2.3.2,25432,bmse001330,BMET001330
CC(=O)NC1C(O)CC(OCC2OC(OC3C(CO)OC(O)C(O)C3O)C(O)C(O)C2O)(C(=O)O)OC1C(O)C(O)CO,SMILES,RDKit,2017.09.3,25465,bmse001331,BMET001331
CC(=O)NC1C(O)CC(OCC2OC(OC3C(CO)OC(O)C(O)C3O)C(O)C(O)C2O)(C(=O)O)OC1C(O)C(O)CO,SMILES_CANONICAL,RDKit,2017.09.3,25465,bmse001331,BMET001331
CC(=O)NC1C(O)CC(OCC2OC(OC3C(CO)OC(O)C(O)C3O)C(O)C(O)C2O)(C(=O)O)OC1C(O)C(O)CO,SMILES_ISOMERIC,RDKit,2017.09.3,25465,bmse001331,BMET001331
"InChI=1S/C23H39NO19/c1-6(27)24-11-7(28)2-23(22(37)38,43-19(11)12(30)8(29)3-25)39-5-10-13(31)14(32)17(35)21(41-10)42-18-9(4-26)40-20(36)16(34)15(18)33/h7-21,25-26,28-36H,2-5H2,1H3,(H,24,27)(H,37,38)/t7-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17+,18+,19+,20-,21-,23+/m0/s1",InChI,ALATIS,na,25465,bmse001331,BMET001331
OC[C@H]([C@H]([C@@H]1O[C@](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O,SMILES,OpenBabel,2.3.2,25465,bmse001331,BMET001331
OC[C@H]([C@H]([C@@H]1O[C@](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O,SMILES_CANONICAL,OpenBabel,2.3.2,25465,bmse001331,BMET001331
TYALNJQZQRNQNQ-YKZMYXNPSA-N,InChI_KEY,OpenBabel,2.3.2,25465,bmse001331,BMET001331
CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O,SMILES,RDKit,2017.09.3,25498,bmse001332,BMET001332
CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O,SMILES_CANONICAL,RDKit,2017.09.3,25498,bmse001332,BMET001332
CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O,SMILES_ISOMERIC,RDKit,2017.09.3,25498,bmse001332,BMET001332
IEQCXFNWPAHHQR-ZORDJYFOSA-N,InChI_KEY,OpenBabel,2.3.2,25498,bmse001332,BMET001332
"InChI=1S/C26H45NO21/c1-6(32)27-11-14(35)20(46-25-18(39)15(36)12(33)7(2-28)43-25)10(5-31)45-24(11)48-22-13(34)8(3-29)44-26(19(22)40)47-21-9(4-30)42-23(41)17(38)16(21)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14-,15+,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+/m1/s1",InChI,ALATIS,na,25498,bmse001332,BMET001332
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]([C@@H]2O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)NC(=O)C,SMILES,OpenBabel,2.3.2,25498,bmse001332,BMET001332
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]([C@@H]2O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)NC(=O)C,SMILES_CANONICAL,OpenBabel,2.3.2,25498,bmse001332,BMET001332
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C,SMILES,RDKit,2017.09.3,25531,bmse001333,BMET001333
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C,SMILES_CANONICAL,RDKit,2017.09.3,25531,bmse001333,BMET001333
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C,SMILES_ISOMERIC,RDKit,2017.09.3,25531,bmse001333,BMET001333
HYXITZLLTYIPOF-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,25531,bmse001333,BMET001333
"InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3",InChI,ALATIS,na,25531,bmse001333,BMET001333
O=C1c2c3CCCC(c3ccc2c2c(C1=O)c(C)co2)(C)C,SMILES,OpenBabel,2.3.2,25531,bmse001333,BMET001333
O=C1c2c3CCCC(c3ccc2c2c(C1=O)c(C)co2)(C)C,SMILES_CANONICAL,OpenBabel,2.3.2,25531,bmse001333,BMET001333
COc1c(OC)cc2c(c1OC)c1c(cc(c(c1OC)OC)OC)C[C@H]([C@](C2)(C)O)C,SMILES,OpenBabel,2.3.2,25555,bmse001334,BMET001334
COc1c(OC)cc2c(c1OC)c1c(cc(c(c1OC)OC)OC)C[C@H]([C@](C2)(C)O)C,SMILES_CANONICAL,OpenBabel,2.3.2,25555,bmse001334,BMET001334
COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)CC(C)(O)C(C)C2,SMILES,RDKit,2017.09.3,25555,bmse001334,BMET001334
COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)CC(C)(O)C(C)C2,SMILES_CANONICAL,RDKit,2017.09.3,25555,bmse001334,BMET001334
COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)CC(C)(O)C(C)C2,SMILES_ISOMERIC,RDKit,2017.09.3,25555,bmse001334,BMET001334
"InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3/t13-,24-/m1/s1",InChI,ALATIS,na,25555,bmse001334,BMET001334
YEFOAORQXAOVJQ-YEBMWUKDSA-N,InChI_KEY,OpenBabel,2.3.2,25555,bmse001334,BMET001334
CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,SMILES,RDKit,2017.09.3,25579,bmse001335,BMET001335
CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,SMILES_CANONICAL,RDKit,2017.09.3,25579,bmse001335,BMET001335
CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,SMILES_ISOMERIC,RDKit,2017.09.3,25579,bmse001335,BMET001335
CC[C@@H](C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)C,SMILES,OpenBabel,2.3.2,25579,bmse001335,BMET001335
CC[C@@H](C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)C,SMILES_CANONICAL,OpenBabel,2.3.2,25579,bmse001335,BMET001335
"InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1",InChI,ALATIS,na,25579,bmse001335,BMET001335
PCZOHLXUXFIOCF-BXMDZJJMSA-N,InChI_KEY,OpenBabel,2.3.2,25579,bmse001335,BMET001335
COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1,SMILES,RDKit,2017.09.3,25603,bmse001336,BMET001336
COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1,SMILES_CANONICAL,RDKit,2017.09.3,25603,bmse001336,BMET001336
COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1,SMILES_ISOMERIC,RDKit,2017.09.3,25603,bmse001336,BMET001336
COc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC,SMILES,OpenBabel,2.3.2,25603,bmse001336,BMET001336
COc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC,SMILES_CANONICAL,OpenBabel,2.3.2,25603,bmse001336,BMET001336
"InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3",InChI,ALATIS,na,25603,bmse001336,BMET001336
ULSUXBXHSYSGDT-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,25603,bmse001336,BMET001336
CC12CC=C3C4=C(CCC3C1CCC2=O)CC1(CC4)OCCO1,SMILES,RDKit,2017.09.3,25627,bmse001337,BMET001337
CC12CC=C3C4=C(CCC3C1CCC2=O)CC1(CC4)OCCO1,SMILES_CANONICAL,RDKit,2017.09.3,25627,bmse001337,BMET001337
CC12CC=C3C4=C(CCC3C1CCC2=O)CC1(CC4)OCCO1,SMILES_ISOMERIC,RDKit,2017.09.3,25627,bmse001337,BMET001337
"InChI=1S/C20H26O3/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h6,16-17H,2-5,7-12H2,1H3/t16-,17+,19+/m1/s1",InChI,ALATIS,na,25627,bmse001337,BMET001337
O=C1CC[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=C1CCC1(C2)OCCO1,SMILES,OpenBabel,2.3.2,25627,bmse001337,BMET001337
O=C1CC[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=C1CCC1(C2)OCCO1,SMILES_CANONICAL,OpenBabel,2.3.2,25627,bmse001337,BMET001337
XUOQKQRMICQUQC-AOIWGVFYSA-N,InChI_KEY,OpenBabel,2.3.2,25627,bmse001337,BMET001337
CC(O)CCC(=O)c1ccoc1,SMILES,RDKit,2017.09.3,25651,bmse001338,BMET001338
CC(O)CCC(=O)c1ccoc1,SMILES_CANONICAL,RDKit,2017.09.3,25651,bmse001338,BMET001338
CC(O)CCC(=O)c1ccoc1,SMILES_ISOMERIC,RDKit,2017.09.3,25651,bmse001338,BMET001338
C[C@H](CCC(=O)c1cocc1)O,SMILES,OpenBabel,2.3.2,25651,bmse001338,BMET001338
C[C@H](CCC(=O)c1cocc1)O,SMILES_CANONICAL,OpenBabel,2.3.2,25651,bmse001338,BMET001338
"InChI=1S/C9H12O3/c1-7(10)2-3-9(11)8-4-5-12-6-8/h4-7,10H,2-3H2,1H3/t7-/m1/s1",InChI,ALATIS,na,25651,bmse001338,BMET001338
RJYQLMILDVERHH-SSDOTTSWSA-N,InChI_KEY,OpenBabel,2.3.2,25651,bmse001338,BMET001338
COC1=C(N)C(=O)c2c(C1=O)ccc(n2)c1nc(C(=O)O)c(c(c1N)c1ccc(c(c1O)OC)OC)C,SMILES,OpenBabel,2.3.2,25675,bmse001339,BMET001339
COC1=C(N)C(=O)c2c(C1=O)ccc(n2)c1nc(C(=O)O)c(c(c1N)c1ccc(c(c1O)OC)OC)C,SMILES_CANONICAL,OpenBabel,2.3.2,25675,bmse001339,BMET001339
COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O,SMILES,RDKit,2017.09.3,25675,bmse001339,BMET001339
COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O,SMILES_CANONICAL,RDKit,2017.09.3,25675,bmse001339,BMET001339
COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O,SMILES_ISOMERIC,RDKit,2017.09.3,25675,bmse001339,BMET001339
"InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34)",InChI,ALATIS,na,25675,bmse001339,BMET001339
PVYJZLYGTZKPJE-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,25675,bmse001339,BMET001339
CTSPAMFJBXKSOY-UHFFFAOYSA-N,InChI_KEY,OpenBabel,2.3.2,25699,bmse001340,BMET001340
Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12,SMILES,RDKit,2017.09.3,25699,bmse001340,BMET001340
Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12,SMILES_CANONICAL,RDKit,2017.09.3,25699,bmse001340,BMET001340
Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12,SMILES_ISOMERIC,RDKit,2017.09.3,25699,bmse001340,BMET001340
Cc1c2cnccc2c(c2c1c1ccccc1[nH]2)C,SMILES,OpenBabel,2.3.2,25699,bmse001340,BMET001340
Cc1c2cnccc2c(c2c1c1ccccc1[nH]2)C,SMILES_CANONICAL,OpenBabel,2.3.2,25699,bmse001340,BMET001340
"InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3",InChI,ALATIS,na,25699,bmse001340,BMET001340
COc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1[C@H](CC2)NC(=O)C)OC,SMILES,OpenBabel,2.3.2,25723,bmse001341,BMET001341
COc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1[C@H](CC2)NC(=O)C)OC,SMILES_CANONICAL,OpenBabel,2.3.2,25723,bmse001341,BMET001341
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2,SMILES,RDKit,2017.09.3,25723,bmse001341,BMET001341
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2,SMILES_CANONICAL,RDKit,2017.09.3,25723,bmse001341,BMET001341
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2,SMILES_ISOMERIC,RDKit,2017.09.3,25723,bmse001341,BMET001341
IAKHMKGGTNLKSZ-INIZCTEOSA-N,InChI_KEY,OpenBabel,2.3.2,25723,bmse001341,BMET001341
"InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1",InChI,ALATIS,na,25723,bmse001341,BMET001341
COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)C,SMILES,OpenBabel,2.3.2,25747,bmse001342,BMET001342
COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)C,SMILES_CANONICAL,OpenBabel,2.3.2,25747,bmse001342,BMET001342
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N)C(O)C(C)O1,SMILES,RDKit,2017.09.3,25747,bmse001342,BMET001342
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N)C(O)C(C)O1,SMILES_CANONICAL,RDKit,2017.09.3,25747,bmse001342,BMET001342
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N)C(O)C(C)O1,SMILES_ISOMERIC,RDKit,2017.09.3,25747,bmse001342,BMET001342
"InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1",InChI,ALATIS,na,25747,bmse001342,BMET001342
STQGQHZAVUOBTE-VGBVRHCVSA-N,InChI_KEY,OpenBabel,2.3.2,25747,bmse001342,BMET001342
FZNCGRZWXLXZSZ-CIQUZCHMSA-N,InChI_KEY,OpenBabel,2.3.2,25771,bmse001343,BMET001343
"InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/m0/s1",InChI,ALATIS,na,25771,bmse001343,BMET001343
OCC(CO)NC1CC(O)(CO)C(O)C(O)C1O,SMILES,RDKit,2017.09.3,25771,bmse001343,BMET001343
OCC(CO)NC1CC(O)(CO)C(O)C(O)C1O,SMILES_CANONICAL,RDKit,2017.09.3,25771,bmse001343,BMET001343
OCC(CO)NC1CC(O)(CO)C(O)C(O)C1O,SMILES_ISOMERIC,RDKit,2017.09.3,25771,bmse001343,BMET001343
OCC(N[C@H]1C[C@](O)(CO)[C@H]([C@@H]([C@H]1O)O)O)CO,SMILES,OpenBabel,2.3.2,25771,bmse001343,BMET001343
OCC(N[C@H]1C[C@](O)(CO)[C@H]([C@@H]([C@H]1O)O)O)CO,SMILES_CANONICAL,OpenBabel,2.3.2,25771,bmse001343,BMET001343
"InChI=1S/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2-6,9-10H,1H3",INCHI,na,na,25792,bmse010001,1
"InChI=1S/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2-6,9-10H,1H3/t6-/m0/s1",INCHI,ALATIS,3.003,25792,bmse010001,1
"InChI=1S/C9H12O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-6,10-11H,1-2H3",INCHI,na,na,25812,bmse010002,1
"InChI=1S/C9H12O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-6,10-11H,1-2H3/t6-/m1/s1",INCHI,ALATIS,3.003,25812,bmse010002,1
"InChI=1S/C10H14O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-6,11-12H,1-3H3",INCHI,na,na,25832,bmse010003,1
"InChI=1S/C10H14O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-6,11-12H,1-3H3/t6-/m1/s1",INCHI,ALATIS,3.003,25832,bmse010003,1
"InChI=1S/C10H14O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-7,11H,1-3H3",INCHI,na,na,25852,bmse010004,1
"InChI=1S/C10H14O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-7,11H,1-3H3/t7-/m1/s1",INCHI,ALATIS,3.003,25852,bmse010004,1
"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",INCHI,na,na,25872,bmse010005,1
"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",INCHI,ALATIS,3.003,25872,bmse010005,1
"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",INCHI,na,na,25892,bmse010006,1
"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",INCHI,ALATIS,3.003,25892,bmse010006,1
"InChI=1S/C9H12O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-4,10-11H,5H2,1-2H3",INCHI,na,na,25912,bmse010007,1
"InChI=1S/C9H12O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-4,10-11H,5H2,1-2H3",INCHI,ALATIS,3.003,25912,bmse010007,1
"InChI=1S/C10H10O4/c1-7(11)14-9-5-3-8(4-6-9)10(12)13-2/h3-6H,1-2H3",INCHI,na,na,25932,bmse010008,1
"InChI=1S/C10H10O4/c1-7(11)14-9-5-3-8(4-6-9)10(12)13-2/h3-6H,1-2H3",INCHI,ALATIS,3.003,25932,bmse010008,1
"InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3",INCHI,na,na,25952,bmse010009,1
"InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3",INCHI,ALATIS,3.003,25952,bmse010009,1
"InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3",INCHI,na,na,25972,bmse010010,1
"InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3",INCHI,ALATIS,3.003,25972,bmse010010,1
"InChI=1S/C15H18O7/c1-9(16)21-8-14(22-10(2)17)15(18)11-5-6-12(19-3)13(7-11)20-4/h5-7,14H,8H2,1-4H3",INCHI,na,na,25992,bmse010011,1
"InChI=1S/C15H18O7/c1-9(16)21-8-14(22-10(2)17)15(18)11-5-6-12(19-3)13(7-11)20-4/h5-7,14H,8H2,1-4H3/t14-/m0/s1",INCHI,ALATIS,3.003,25992,bmse010011,1
"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",INCHI,na,na,26012,bmse010012,1
"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",INCHI,ALATIS,3.003,26012,bmse010012,1
"InChI=1S/C12H14O4/c1-8(15-9(2)13)11-4-6-12(7-5-11)16-10(3)14/h4-8H,1-3H3",INCHI,na,na,26052,bmse010014,1
"InChI=1S/C12H14O4/c1-8(15-9(2)13)11-4-6-12(7-5-11)16-10(3)14/h4-8H,1-3H3/t8-/m1/s1",INCHI,ALATIS,3.003,26052,bmse010014,1
"InChI=1S/C11H12O4/c1-8(12)14-7-10-3-5-11(6-4-10)15-9(2)13/h3-6H,7H2,1-2H3",INCHI,na,na,26072,bmse010015,1
"InChI=1S/C11H12O4/c1-8(12)14-7-10-3-5-11(6-4-10)15-9(2)13/h3-6H,7H2,1-2H3",INCHI,ALATIS,3.003,26072,bmse010015,1
"InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3",INCHI,na,na,26092,bmse010016,1
"InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3",INCHI,ALATIS,3.003,26092,bmse010016,1
"InChI=1S/C16H14O6/c1-21-13-5-9(7-17)3-11(15(13)19)12-4-10(8-18)6-14(22-2)16(12)20/h3-8,19-20H,1-2H3",INCHI,na,na,26152,bmse010019,1
"InChI=1S/C16H14O6/c1-21-13-5-9(7-17)3-11(15(13)19)12-4-10(8-18)6-14(22-2)16(12)20/h3-8,19-20H,1-2H3",INCHI,ALATIS,3.003,26152,bmse010019,1
"InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)",INCHI,na,na,26223,bmse010023,1
"InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)",INCHI,ALATIS,3.003,26223,bmse010023,1
"InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3",INCHI,na,na,26243,bmse010024,1
"InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3",INCHI,ALATIS,3.003,26243,bmse010024,1
"InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3",INCHI,na,na,26263,bmse010025,1
"InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3",INCHI,ALATIS,3.003,26263,bmse010025,1
"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",INCHI,na,na,26283,bmse010026,1
"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",INCHI,ALATIS,3.003,26283,bmse010026,1
"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3",INCHI,na,na,26303,bmse010027,1
"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3",INCHI,ALATIS,3.003,26303,bmse010027,1
"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",INCHI,na,na,26323,bmse010028,1
"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",INCHI,ALATIS,3.003,26323,bmse010028,1
"InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5,10H,6H2,1-2H3",INCHI,ALATIS,3.003,26343,bmse010029,1
"InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5,10H,6H2,1-2H3",INCHI,na,na,26343,bmse010029,1
"InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3",INCHI,na,na,26363,bmse010030,1
"InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3",INCHI,ALATIS,3.003,26363,bmse010030,1
"InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3",INCHI,na,na,26383,bmse010031,1
"InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3",INCHI,ALATIS,3.003,26383,bmse010031,1
"InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3",INCHI,na,na,26403,bmse010032,1
"InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3",INCHI,ALATIS,3.003,26403,bmse010032,1
"InChI=1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3",INCHI,na,na,26423,bmse010033,1
"InChI=1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3",INCHI,ALATIS,3.003,26423,bmse010033,1
"InChI=1/C27H28O9/c1-32-21-6-4-5-7-22(21)35-25(16-28)27(18-10-12-20(30)24(15-18)34-3)36-26(31)13-9-17-8-11-19(29)23(14-17)33-2/h4-15,25,27-30H,16H2,1-3H3/b13-9+",INCHI,na,na,26471,bmse010036,1
"InChI=1S/C27H28O9/c1-32-21-6-4-5-7-22(21)35-25(16-28)27(18-10-12-20(30)24(15-18)34-3)36-26(31)13-9-17-8-11-19(29)23(14-17)33-2/h4-15,25,27-30H,16H2,1-3H3/b13-9+/t25-,27-/m0/s1",INCHI,ALATIS,3.003,26471,bmse010036,1
"InChI=1/C27H28O9/c1-32-21-6-4-5-7-22(21)35-25(16-28)27(18-10-12-20(30)24(15-18)34-3)36-26(31)13-9-17-8-11-19(29)23(14-17)33-2/h4-15,25,27-30H,16H2,1-3H3/b13-9+",INCHI,na,na,26485,bmse010037,1
"InChI=1S/C27H28O9/c1-32-21-6-4-5-7-22(21)35-25(16-28)27(18-10-12-20(30)24(15-18)34-3)36-26(31)13-9-17-8-11-19(29)23(14-17)33-2/h4-15,25,27-30H,16H2,1-3H3/b13-9+/t25-,27-/m0/s1",INCHI,ALATIS,3.003,26485,bmse010037,1
"InChI=1/C32H32O11/c1-20(33)39-19-30(42-27-9-7-6-8-26(27)37-4)32(24-13-16-28(41-22(3)35)29(18-24)38-5)43-31(36)17-12-23-10-14-25(15-11-23)40-21(2)34/h6-18,30,32H,19H2,1-5H3/b17-12+",INCHI,na,na,26502,bmse010038,1
"InChI=1S/C32H32O11/c1-20(33)39-19-30(42-27-9-7-6-8-26(27)37-4)32(24-13-16-28(41-22(3)35)29(18-24)38-5)43-31(36)17-12-23-10-14-25(15-11-23)40-21(2)34/h6-18,30,32H,19H2,1-5H3/b17-12+/t30-,32-/m0/s1",INCHI,ALATIS,3.003,26502,bmse010038,1
"InChI=1S/C14H14O3/c15-12-8-6-11(7-9-12)14(16)10-17-13-4-2-1-3-5-13/h1-9,14-16H,10H2/t14-/m0/s1",INCHI,ALATIS,3.003,26970,bmse010062,1
"InChI=1/C32H32O11/c1-20(33)39-19-30(42-27-9-7-6-8-26(27)37-4)32(24-13-16-28(41-22(3)35)29(18-24)38-5)43-31(36)17-12-23-10-14-25(15-11-23)40-21(2)34/h6-18,30,32H,19H2,1-5H3/b17-12+",INCHI,na,na,26516,bmse010039,1
"InChI=1S/C32H32O11/c1-20(33)39-19-30(42-27-9-7-6-8-26(27)37-4)32(24-13-16-28(41-22(3)35)29(18-24)38-5)43-31(36)17-12-23-10-14-25(15-11-23)40-21(2)34/h6-18,30,32H,19H2,1-5H3/b17-12+/t30-,32-/m0/s1",INCHI,ALATIS,3.003,26516,bmse010039,1
"InChI=1/C27H32O11/c1-15(35-17(3)29)20-8-10-22(11-9-20)38-25(14-34-16(2)28)26(36-18(4)30)21-12-23(32-6)27(37-19(5)31)24(13-21)33-7/h8-13,15,25-26H,14H2,1-7H3",INCHI,na,na,26530,bmse010040,1
"InChI=1S/C27H32O11/c1-15(35-17(3)29)20-8-10-22(11-9-20)38-25(14-34-16(2)28)26(36-18(4)30)21-12-23(32-6)27(37-19(5)31)24(13-21)33-7/h8-13,15,25-26H,14H2,1-7H3/t15-,25+,26+/m1/s1",INCHI,ALATIS,3.003,26530,bmse010040,1
"InChI=1/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3",INCHI,na,na,26550,bmse010041,1
"InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3/t16-,17-/m0/s1",INCHI,ALATIS,3.003,26550,bmse010041,1
"InChI=1/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3",INCHI,na,na,26570,bmse010042,1
"InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3/t16-,17-/m0/s1",INCHI,ALATIS,3.003,26570,bmse010042,1
"InChI=1/C11H12O4/c1-7(12)9-4-5-10(15-8(2)13)11(6-9)14-3/h4-6H,1-3H3",INCHI,na,na,26590,bmse010043,1
"InChI=1S/C11H12O4/c1-7(12)9-4-5-10(15-8(2)13)11(6-9)14-3/h4-6H,1-3H3",INCHI,ALATIS,3.003,26590,bmse010043,1
"InChI=1/C18H22O6/c1-21-13-6-4-5-7-15(13)24-17(11-19)18(20)12-8-9-14(22-2)16(10-12)23-3/h4-10,17-20H,11H2,1-3H3",INCHI,na,na,26610,bmse010044,1
"InChI=1S/C18H22O6/c1-21-13-6-4-5-7-15(13)24-17(11-19)18(20)12-8-9-14(22-2)16(10-12)23-3/h4-10,17-20H,11H2,1-3H3/t17-,18-/m0/s1",INCHI,ALATIS,3.003,26610,bmse010044,1
"InChI=1/C18H22O6/c1-21-13-6-4-5-7-15(13)24-17(11-19)18(20)12-8-9-14(22-2)16(10-12)23-3/h4-10,17-20H,11H2,1-3H3",INCHI,na,na,26630,bmse010045,1
"InChI=1S/C18H22O6/c1-21-13-6-4-5-7-15(13)24-17(11-19)18(20)12-8-9-14(22-2)16(10-12)23-3/h4-10,17-20H,11H2,1-3H3/t17-,18-/m0/s1",INCHI,ALATIS,3.003,26630,bmse010045,1
"InChI=1/C17H18O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16,18-19H,10H2,1-2H3",INCHI,na,na,26650,bmse010046,1
"InChI=1S/C17H18O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16,18-19H,10H2,1-2H3/t16-/m0/s1",INCHI,ALATIS,3.003,26650,bmse010046,1
"InChI=1/C14H20O8/c1-20-9-4-7(2-3-8(9)16)6-21-14-13(19)12(18)11(17)10(5-15)22-14/h2-4,10-19H,5-6H2,1H3/t10-,11-,12+,13-,14-/m1/s1",INCHI,na,na,26670,bmse010047,1
"InChI=1S/C14H20O8/c1-20-9-4-7(2-3-8(9)16)6-21-14-13(19)12(18)11(17)10(5-15)22-14/h2-4,10-19H,5-6H2,1H3/t10-,11-,12+,13-,14-/m1/s1",INCHI,ALATIS,3.003,26670,bmse010047,1
"InChI=1/C12H12O5/c1-8(13)17-10-5-3-9(4-6-12(14)15)7-11(10)16-2/h3-7H,1-2H3,(H,14,15)/b6-4+/f/h14H",INCHI,na,na,26687,bmse010048,1
"InChI=1S/C12H12O5/c1-8(13)17-10-5-3-9(4-6-12(14)15)7-11(10)16-2/h3-7H,1-2H3,(H,14,15)/b6-4+",INCHI,ALATIS,3.003,26687,bmse010048,1
"InChI=1/C24H26O8/c1-13(25)31-19-7-5-15(9-21(19)27-3)23-17-11-30-24(18(17)12-29-23)16-6-8-20(32-14(2)26)22(10-16)28-4/h5-10,17-18,23-24H,11-12H2,1-4H3",INCHI,na,na,26707,bmse010049,1
"InChI=1S/C24H26O8/c1-13(25)31-19-7-5-15(9-21(19)27-3)23-17-11-30-24(18(17)12-29-23)16-6-8-20(32-14(2)26)22(10-16)28-4/h5-10,17-18,23-24H,11-12H2,1-4H3/t17-,18-,23-,24-/m1/s1",INCHI,ALATIS,3.003,26707,bmse010049,1
"InChI=1/C18H20O6/c1-21-13-6-4-5-7-15(13)24-17(11-19)18(20)12-8-9-14(22-2)16(10-12)23-3/h4-10,17,19H,11H2,1-3H3",INCHI,na,na,26727,bmse010050,1
"InChI=1S/C18H20O6/c1-21-13-6-4-5-7-15(13)24-17(11-19)18(20)12-8-9-14(22-2)16(10-12)23-3/h4-10,17,19H,11H2,1-3H3/t17-/m0/s1",INCHI,ALATIS,3.003,26727,bmse010050,1
"InChI=1/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3/b5-4+",INCHI,na,na,26747,bmse010051,1
"InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3/b5-4+",INCHI,ALATIS,3.003,26747,bmse010051,1
"InChI=1/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+",INCHI,na,na,26767,bmse010052,1
"InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+",INCHI,ALATIS,3.003,26767,bmse010052,1
"InChI=1/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3",INCHI,na,na,26787,bmse010053,1
"InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3",INCHI,ALATIS,3.003,26787,bmse010053,1
"InChI=1/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4,6-7,12H,1,5H2,2-3H3",INCHI,na,na,26807,bmse010054,1
"InChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4,6-7,12H,1,5H2,2-3H3",INCHI,ALATIS,3.003,26807,bmse010054,1
"InChI=1/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3",INCHI,na,na,26827,bmse010055,1
"InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3",INCHI,ALATIS,3.003,26827,bmse010055,1
"InChI=1/C13H16O4/c1-5-6-10-7-11(15-3)13(17-9(2)14)12(8-10)16-4/h5,7-8H,1,6H2,2-4H3",INCHI,na,na,26847,bmse010056,1
"InChI=1S/C13H16O4/c1-5-6-10-7-11(15-3)13(17-9(2)14)12(8-10)16-4/h5,7-8H,1,6H2,2-4H3",INCHI,ALATIS,3.003,26847,bmse010056,1
"InChI=1/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3",INCHI,na,na,26867,bmse010057,1
"InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21-,22-/m1/s1",INCHI,ALATIS,3.003,26867,bmse010057,1
"InChI=1/C26H32O13/c1-14(27)33-11-7-8-19-9-10-20(21(12-19)32-6)38-26-25(37-18(5)31)24(36-17(4)30)23(35-16(3)29)22(39-26)13-34-15(2)28/h7-10,12,22-26H,11,13H2,1-6H3/b8-7+/t22-,23-,24+,25-,26-/m1/s1",INCHI,na,na,26887,bmse010058,1
"InChI=1S/C26H32O13/c1-14(27)33-11-7-8-19-9-10-20(21(12-19)32-6)38-26-25(37-18(5)31)24(36-17(4)30)23(35-16(3)29)22(39-26)13-34-15(2)28/h7-10,12,22-26H,11,13H2,1-6H3/b8-7+/t22-,23-,24+,25-,26-/m1/s1",INCHI,ALATIS,3.003,26887,bmse010058,1
"InChI=1/C27H34O14/c1-14(28)35-10-8-9-19-11-20(33-6)23(21(12-19)34-7)41-27-26(39-18(5)32)25(38-17(4)31)24(37-16(3)30)22(40-27)13-36-15(2)29/h8-9,11-12,22,24-27H,10,13H2,1-7H3/b9-8+/t22-,24-,25+,26-,27+/m1/s1",INCHI,na,na,26907,bmse010059,1
"InChI=1S/C27H34O14/c1-14(28)35-10-8-9-19-11-20(33-6)23(21(12-19)34-7)41-27-26(39-18(5)32)25(38-17(4)31)24(37-16(3)30)22(40-27)13-36-15(2)29/h8-9,11-12,22,24-27H,10,13H2,1-7H3/b9-8+/t22-,24-,25+,26-,27+/m1/s1",INCHI,ALATIS,3.003,26907,bmse010059,1
"InChI=1/C14H14O3/c15-12-8-6-11(7-9-12)14(16)10-17-13-4-2-1-3-5-13/h1-9,14-16H,10H2",INCHI,na,na,26970,bmse010062,1
"InChI=1/C16H18O5/c1-19-14-5-3-4-6-15(14)21-10-13(18)11-7-8-12(17)16(9-11)20-2/h3-9,13,17-18H,10H2,1-2H3",INCHI,na,na,26990,bmse010063,1
"InChI=1S/C16H18O5/c1-19-14-5-3-4-6-15(14)21-10-13(18)11-7-8-12(17)16(9-11)20-2/h3-9,13,17-18H,10H2,1-2H3/t13-/m1/s1",INCHI,ALATIS,3.003,26990,bmse010063,1
"InChI=1/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)/f/h11H",INCHI,na,na,27010,bmse010064,1
"InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)",INCHI,ALATIS,3.003,27010,bmse010064,1
"InChI=1/C11H12O4/c1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14/h2-3,5-6H,4,7H2,1H3,(H,13,14)/f/h13H",INCHI,na,na,27030,bmse010065,1
"InChI=1S/C11H12O4/c1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14/h2-3,5-6H,4,7H2,1H3,(H,13,14)",INCHI,ALATIS,3.003,27030,bmse010065,1
"InChI=1/C11H10O4/c1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14/h2-7H,1H3,(H,13,14)/b7-4+/f/h13H",INCHI,na,na,27050,bmse010066,1
"InChI=1S/C11H10O4/c1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14/h2-7H,1H3,(H,13,14)/b7-4+",INCHI,ALATIS,3.003,27050,bmse010066,1
"InChI=1/C13H16O6/c1-7(19-8(2)14)12(15)9-5-10(17-3)13(16)11(6-9)18-4/h5-7,16H,1-4H3",INCHI,na,na,27070,bmse010067,1
"InChI=1S/C13H16O6/c1-7(19-8(2)14)12(15)9-5-10(17-3)13(16)11(6-9)18-4/h5-7,16H,1-4H3/t7-/m1/s1",INCHI,ALATIS,3.003,27070,bmse010067,1
"InChI=1/C17H20O5/c1-11(18)12-3-6-14(7-4-12)22-10-16(20)13-5-8-15(19)17(9-13)21-2/h3-9,11,16,18-20H,10H2,1-2H3",INCHI,na,na,27090,bmse010068,1
"InChI=1S/C17H20O5/c1-11(18)12-3-6-14(7-4-12)22-10-16(20)13-5-8-15(19)17(9-13)21-2/h3-9,11,16,18-20H,10H2,1-2H3/t11-,16-/m0/s1",INCHI,ALATIS,3.003,27090,bmse010068,1
"InChI=1/C20H26O8/c1-11(22)13-8-16(26-3)20(17(9-13)27-4)28-18(10-21)19(24)12-5-6-14(23)15(7-12)25-2/h5-9,11,18-19,21-24H,10H2,1-4H3",INCHI,na,na,27110,bmse010069,1
"InChI=1S/C20H26O8/c1-11(22)13-8-16(26-3)20(17(9-13)27-4)28-18(10-21)19(24)12-5-6-14(23)15(7-12)25-2/h5-9,11,18-19,21-24H,10H2,1-4H3/t11-,18+,19+/m0/s1",INCHI,ALATIS,3.003,27110,bmse010069,1
"InChI=1/C20H26O7/c1-12(22)14-9-18(25-3)20(19(10-14)26-4)27-15(11-21)7-13-5-6-16(23)17(8-13)24-2/h5-6,8-10,12,15,21-23H,7,11H2,1-4H3",INCHI,na,na,27130,bmse010070,1
"InChI=1S/C20H26O7/c1-12(22)14-9-18(25-3)20(19(10-14)26-4)27-15(11-21)7-13-5-6-16(23)17(8-13)24-2/h5-6,8-10,12,15,21-23H,7,11H2,1-4H3/t12-,15-/m0/s1",INCHI,ALATIS,3.003,27130,bmse010070,1
"InChI=1/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3",INCHI,na,na,27150,bmse010071,1
"InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3",INCHI,ALATIS,3.003,27150,bmse010071,1
"InChI=1/C23H26O8/c1-14(29-15(2)24)18-6-9-20(10-7-18)28-13-23(31-17(4)26)19-8-11-21(30-16(3)25)22(12-19)27-5/h6-12,14,23H,13H2,1-5H3",INCHI,na,na,27170,bmse010072,1
"InChI=1S/C23H26O8/c1-14(29-15(2)24)18-6-9-20(10-7-18)28-13-23(31-17(4)26)19-8-11-21(30-16(3)25)22(12-19)27-5/h6-12,14,23H,13H2,1-5H3/t14-,23+/m0/s1",INCHI,ALATIS,3.003,27170,bmse010072,1
"InChI=1/C12H12O4/c1-9(14)16-11-6-5-10(4-3-7-13)8-12(11)15-2/h3-8H,1-2H3/b4-3+",INCHI,na,na,27190,bmse010073,1
"InChI=1S/C12H12O4/c1-9(14)16-11-6-5-10(4-3-7-13)8-12(11)15-2/h3-8H,1-2H3/b4-3+",INCHI,ALATIS,3.003,27190,bmse010073,1
"InChI=1/C14H16O5/c1-10(15)18-8-4-5-12-6-7-13(19-11(2)16)14(9-12)17-3/h4-7,9H,8H2,1-3H3/b5-4+",INCHI,na,na,27210,bmse010074,1
"InChI=1S/C14H16O5/c1-10(15)18-8-4-5-12-6-7-13(19-11(2)16)14(9-12)17-3/h4-7,9H,8H2,1-3H3/b5-4+",INCHI,ALATIS,3.003,27210,bmse010074,1
"InChI=1/C11H14O4/c1-8(12)15-7-9-4-5-10(13-2)11(6-9)14-3/h4-6H,7H2,1-3H3",INCHI,na,na,27230,bmse010075,1
"InChI=1S/C11H14O4/c1-8(12)15-7-9-4-5-10(13-2)11(6-9)14-3/h4-6H,7H2,1-3H3",INCHI,ALATIS,3.003,27230,bmse010075,1
"InChI=1/C11H14O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h3-6,8,12H,7H2,1-2H3/b4-3+",INCHI,na,na,27270,bmse010077,1
"InChI=1S/C11H14O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h3-6,8,12H,7H2,1-2H3/b4-3+",INCHI,ALATIS,3.003,27270,bmse010077,1
"InChI=1/C19H20O6/c1-12(20)13-5-8-17(19(9-13)24-4)25-11-15(21)14-6-7-16(22-2)18(10-14)23-3/h5-10H,11H2,1-4H3",INCHI,na,na,27290,bmse010078,1
"InChI=1S/C19H20O6/c1-12(20)13-5-8-17(19(9-13)24-4)25-11-15(21)14-6-7-16(22-2)18(10-14)23-3/h5-10H,11H2,1-4H3",INCHI,ALATIS,3.003,27290,bmse010078,1
"InChI=1/C17H20O5/c1-19-14-6-4-5-7-16(14)22-11-13(18)12-8-9-15(20-2)17(10-12)21-3/h4-10,13,18H,11H2,1-3H3",INCHI,na,na,27310,bmse010079,1
"InChI=1S/C17H20O5/c1-19-14-6-4-5-7-16(14)22-11-13(18)12-8-9-15(20-2)17(10-12)21-3/h4-10,13,18H,11H2,1-3H3/t13-/m1/s1",INCHI,ALATIS,3.003,27310,bmse010079,1
"InChI=1/C12H12O4/c1-9(13)16-11-6-3-10(4-7-11)5-8-12(14)15-2/h3-8H,1-2H3/b8-5+",INCHI,na,na,27330,bmse010080,1
"InChI=1S/C12H12O4/c1-9(13)16-11-6-3-10(4-7-11)5-8-12(14)15-2/h3-8H,1-2H3/b8-5+",INCHI,ALATIS,3.003,27330,bmse010080,1
"InChI=1/C13H14O5/c1-9(14)18-11-6-4-10(8-12(11)16-2)5-7-13(15)17-3/h4-8H,1-3H3/b7-5+",INCHI,na,na,27350,bmse010081,1
"InChI=1S/C13H14O5/c1-9(14)18-11-6-4-10(8-12(11)16-2)5-7-13(15)17-3/h4-8H,1-3H3/b7-5+",INCHI,ALATIS,3.003,27350,bmse010081,1
"InChI=1/C11H12O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h3-8H,1-2H3/b4-3+",INCHI,na,na,27370,bmse010082,1
"InChI=1S/C11H12O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h3-8H,1-2H3/b4-3+",INCHI,ALATIS,3.003,27370,bmse010082,1
"InChI=1/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1+",INCHI,na,na,27407,bmse010084,1
"InChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1+",INCHI,ALATIS,3.003,27407,bmse010084,1
"InChI=1/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+",INCHI,na,na,27424,bmse010085,1
"InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+",INCHI,ALATIS,3.003,27424,bmse010085,1
"InChI=1/C13H14O5/c1-9(15)18-13-11(16-2)7-10(5-4-6-14)8-12(13)17-3/h4-8H,1-3H3/b5-4+",INCHI,na,na,27464,bmse010087,1
"InChI=1S/C13H14O5/c1-9(15)18-13-11(16-2)7-10(5-4-6-14)8-12(13)17-3/h4-8H,1-3H3/b5-4+",INCHI,ALATIS,3.003,27464,bmse010087,1
"InChI=1/C11H14O4/c1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h5-6H,1-4H3",INCHI,na,na,27484,bmse010088,1
"InChI=1S/C11H14O4/c1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h5-6H,1-4H3",INCHI,ALATIS,3.003,27484,bmse010088,1
"InChI=1/C23H26O12/c1-12(24)30-11-18-20(31-13(2)25)21(32-14(3)26)22(33-15(4)27)23(35-18)34-17-8-5-16(6-9-17)7-10-19(28)29/h5-10,18,20-23H,11H2,1-4H3,(H,28,29)/b10-7+/t18-,20-,21+,22-,23-/m1/s1/f/h28H",INCHI,na,na,27504,bmse010089,1
"InChI=1S/C23H26O12/c1-12(24)30-11-18-20(31-13(2)25)21(32-14(3)26)22(33-15(4)27)23(35-18)34-17-8-5-16(6-9-17)7-10-19(28)29/h5-10,18,20-23H,11H2,1-4H3,(H,28,29)/b10-7+/t18-,20-,21+,22-,23-/m1/s1",INCHI,ALATIS,3.003,27504,bmse010089,1
"InChI=1/C13H16O4/c1-10(14)17-8-4-5-11-6-7-12(15-2)13(9-11)16-3/h4-7,9H,8H2,1-3H3/b5-4+",INCHI,na,na,27524,bmse010090,1
"InChI=1S/C13H16O4/c1-10(14)17-8-4-5-11-6-7-12(15-2)13(9-11)16-3/h4-7,9H,8H2,1-3H3/b5-4+",INCHI,ALATIS,3.003,27524,bmse010090,1
"InChI=1/C11H14O5/c1-15-9-4-3-7(5-10(9)16-2)11(14)8(13)6-12/h3-5,8,12-13H,6H2,1-2H3",INCHI,na,na,27561,bmse010092,1
"InChI=1S/C11H14O5/c1-15-9-4-3-7(5-10(9)16-2)11(14)8(13)6-12/h3-5,8,12-13H,6H2,1-2H3/t8-/m0/s1",INCHI,ALATIS,3.003,27561,bmse010092,1
"InChI=1/C21H22O8/c1-13(22)27-12-20(29-17-8-6-5-7-16(17)25-3)21(24)15-9-10-18(28-14(2)23)19(11-15)26-4/h5-11,20H,12H2,1-4H3",INCHI,na,na,27578,bmse010093,1
"InChI=1S/C21H22O8/c1-13(22)27-12-20(29-17-8-6-5-7-16(17)25-3)21(24)15-9-10-18(28-14(2)23)19(11-15)26-4/h5-11,20H,12H2,1-4H3/t20-/m0/s1",INCHI,ALATIS,3.003,27578,bmse010093,1
"InChI=1/C40H42O12/c1-45-31-11-19(5-7-29(31)41)37-25-15-51-39(27(25)17-49-37)21-9-23(35(43)33(13-21)47-3)24-10-22(14-34(48-4)36(24)44)40-28-18-50-38(26(28)16-52-40)20-6-8-30(42)32(12-20)46-2/h5-14,25-28,37-44H,15-18H2,1-4H3",INCHI,na,na,27615,bmse010095,1
"InChI=1S/C40H42O12/c1-45-31-11-19(5-7-29(31)41)37-25-15-51-39(27(25)17-49-37)21-9-23(35(43)33(13-21)47-3)24-10-22(14-34(48-4)36(24)44)40-28-18-50-38(26(28)16-52-40)20-6-8-30(42)32(12-20)46-2/h5-14,25-28,37-44H,15-18H2,1-4H3/t25-,26-,27-,28-,37-,38+,39-,40+/m1/s1",INCHI,ALATIS,3.003,27615,bmse010095,1
"InChI=1/C48H50O16/c1-23(49)61-37-11-9-27(15-39(37)53-5)43-33-19-59-45(35(33)21-57-43)29-13-31(47(63-25(3)51)41(17-29)55-7)32-14-30(18-42(56-8)48(32)64-26(4)52)46-36-22-58-44(34(36)20-60-46)28-10-12-38(62-24(2)50)40(16-28)54-6/h9-18,33-36,43-46H,19-22H2,1-8H3",INCHI,na,na,27635,bmse010096,1
"InChI=1S/C48H50O16/c1-23(49)61-37-11-9-27(15-39(37)53-5)43-33-19-59-45(35(33)21-57-43)29-13-31(47(63-25(3)51)41(17-29)55-7)32-14-30(18-42(56-8)48(32)64-26(4)52)46-36-22-58-44(34(36)20-60-46)28-10-12-38(62-24(2)50)40(16-28)54-6/h9-18,33-36,43-46H,19-22H2,1-8H3/t33-,34-,35-,36-,43-,44+,45-,46+/m1/s1",INCHI,ALATIS,3.003,27635,bmse010096,1
"InChI=1/C10H12O3/c1-3-13-9-5-4-8(7-11)6-10(9)12-2/h4-7H,3H2,1-2H3",INCHI,na,na,27655,bmse010097,1
"InChI=1S/C10H12O3/c1-3-13-9-5-4-8(7-11)6-10(9)12-2/h4-7H,3H2,1-2H3",INCHI,ALATIS,3.003,27655,bmse010097,1
"InChI=1/C44H50O10/c1-11-13-27-15-31-23(3)39(53-41(31)35(17-27)47-7)29-19-33(43(51-25(5)45)37(21-29)49-9)34-20-30(22-38(50-10)44(34)52-26(6)46)40-24(4)32-16-28(14-12-2)18-36(48-8)42(32)54-40/h15-24,39-40H,11-14H2,1-10H3",INCHI,na,na,27672,bmse010098,1
"InChI=1S/C44H50O10/c1-11-13-27-15-31-23(3)39(53-41(31)35(17-27)47-7)29-19-33(43(51-25(5)45)37(21-29)49-9)34-20-30(22-38(50-10)44(34)52-26(6)46)40-24(4)32-16-28(14-12-2)18-36(48-8)42(32)54-40/h15-24,39-40H,11-14H2,1-10H3/t23-,24+,39-,40+",INCHI,ALATIS,3.003,27672,bmse010098,1
"InChI=1/C40H46O8/c1-9-11-23-13-27-21(3)37(47-39(27)33(15-23)45-7)25-17-29(35(41)31(19-25)43-5)30-18-26(20-32(44-6)36(30)42)38-22(4)28-14-24(12-10-2)16-34(46-8)40(28)48-38/h13-22,37-38,41-42H,9-12H2,1-8H3",INCHI,na,na,27692,bmse010099,1
"InChI=1S/C40H46O8/c1-9-11-23-13-27-21(3)37(47-39(27)33(15-23)45-7)25-17-29(35(41)31(19-25)43-5)30-18-26(20-32(44-6)36(30)42)38-22(4)28-14-24(12-10-2)16-34(46-8)40(28)48-38/h13-22,37-38,41-42H,9-12H2,1-8H3/t21-,22+,37-,38+",INCHI,ALATIS,3.003,27692,bmse010099,1
"InChI=1/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3",INCHI,na,na,27712,bmse010100,1
"InChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3/t12-,17+/m1/s1",INCHI,ALATIS,3.003,27712,bmse010100,1
"InChI=1/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3",INCHI,na,na,27752,bmse010102,1
"InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3",INCHI,ALATIS,3.003,27752,bmse010102,1
"InChI=1/C11H12O6/c1-6(12)17-10-8(15-2)4-7(11(13)14)5-9(10)16-3/h4-5H,1-3H3,(H,13,14)/f/h13H",INCHI,na,na,27772,bmse010103,1
"InChI=1S/C11H12O6/c1-6(12)17-10-8(15-2)4-7(11(13)14)5-9(10)16-3/h4-5H,1-3H3,(H,13,14)",INCHI,ALATIS,3.003,27772,bmse010103,1
"InChI=1/C9H10O3/c1-7(10)12-9-6-4-3-5-8(9)11-2/h3-6H,1-2H3",INCHI,na,na,27792,bmse010104,1
"InChI=1S/C9H10O3/c1-7(10)12-9-6-4-3-5-8(9)11-2/h3-6H,1-2H3",INCHI,ALATIS,3.003,27792,bmse010104,1
"InChI=1/C12H14O5/c1-7(13)9-5-10(15-3)12(17-8(2)14)11(6-9)16-4/h5-6H,1-4H3",INCHI,na,na,27812,bmse010105,1
"InChI=1S/C12H14O5/c1-7(13)9-5-10(15-3)12(17-8(2)14)11(6-9)16-4/h5-6H,1-4H3",INCHI,ALATIS,3.003,27812,bmse010105,1
"InChI=1/C13H14O6/c1-8(14)19-13-10(17-2)6-9(4-5-12(15)16)7-11(13)18-3/h4-7H,1-3H3,(H,15,16)/b5-4+/f/h15H",INCHI,na,na,27832,bmse010106,1
"InChI=1S/C13H14O6/c1-8(14)19-13-10(17-2)6-9(4-5-12(15)16)7-11(13)18-3/h4-7H,1-3H3,(H,15,16)/b5-4+",INCHI,ALATIS,3.003,27832,bmse010106,1
"InChI=1/C11H12O5/c1-7(12)16-9-5-4-8(11(13)15-3)6-10(9)14-2/h4-6H,1-3H3",INCHI,na,na,27852,bmse010107,1
"InChI=1S/C11H12O5/c1-7(12)16-9-5-4-8(11(13)15-3)6-10(9)14-2/h4-6H,1-3H3",INCHI,ALATIS,3.003,27852,bmse010107,1
"InChI=1/C31H36O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-8,10-14,21,27-29,32-36H,9,15-16H2,1-4H3/b6-5+",INCHI,na,na,27872,bmse010108,1
"InChI=1S/C31H36O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-8,10-14,21,27-29,32-36H,9,15-16H2,1-4H3/b6-5+/t21-,27-,28-,29+/m0/s1",INCHI,ALATIS,3.003,27872,bmse010108,1
"InChI=1/C41H46O16/c1-22(42)51-14-10-11-27-15-30-31(20-52-23(2)43)38(57-40(30)34(16-27)48-7)29-18-35(49-8)41(36(19-29)50-9)56-37(21-53-24(3)44)39(55-26(5)46)28-12-13-32(54-25(4)45)33(17-28)47-6/h10-13,15-19,31,37-39H,14,20-21H2,1-9H3/b11-10+",INCHI,na,na,27892,bmse010109,1
"InChI=1S/C41H46O16/c1-22(42)51-14-10-11-27-15-30-31(20-52-23(2)43)38(57-40(30)34(16-27)48-7)29-18-35(49-8)41(36(19-29)50-9)56-37(21-53-24(3)44)39(55-26(5)46)28-12-13-32(54-25(4)45)33(17-28)47-6/h10-13,15-19,31,37-39H,14,20-21H2,1-9H3/b11-10+/t31-,37-,38+,39-/m0/s1",INCHI,ALATIS,3.003,27892,bmse010109,1
"InChI=1/C32H38O12/c1-37-22-8-16(6-7-21(22)34)28(35)27(13-33)44-32-25(40-4)11-18(12-26(32)41-5)31-20-15-42-30(19(20)14-43-31)17-9-23(38-2)29(36)24(10-17)39-3/h6-12,19-20,27-28,30-31,33-36H,13-15H2,1-5H3",INCHI,na,na,27912,bmse010110,1
"InChI=1S/C32H38O12/c1-37-22-8-16(6-7-21(22)34)28(35)27(13-33)44-32-25(40-4)11-18(12-26(32)41-5)31-20-15-42-30(19(20)14-43-31)17-9-23(38-2)29(36)24(10-17)39-3/h6-12,19-20,27-28,30-31,33-36H,13-15H2,1-5H3/t19-,20-,27+,28+,30-,31-/m1/s1",INCHI,ALATIS,3.003,27912,bmse010110,1
"InChI=1/C40H46O16/c1-20(41)50-19-35(38(54-22(3)43)24-10-11-29(53-21(2)42)30(12-24)45-5)56-40-33(48-8)15-26(16-34(40)49-9)37-28-18-51-36(27(28)17-52-37)25-13-31(46-6)39(55-23(4)44)32(14-25)47-7/h10-16,27-28,35-38H,17-19H2,1-9H3",INCHI,na,na,27932,bmse010111,1
"InChI=1S/C40H46O16/c1-20(41)50-19-35(38(54-22(3)43)24-10-11-29(53-21(2)42)30(12-24)45-5)56-40-33(48-8)15-26(16-34(40)49-9)37-28-18-51-36(27(28)17-52-37)25-13-31(46-6)39(55-23(4)44)32(14-25)47-7/h10-16,27-28,35-38H,17-19H2,1-9H3/t27-,28-,35+,36-,37-,38+/m1/s1",INCHI,ALATIS,3.003,27932,bmse010111,1
"InChI=1/C30H36O13/c1-17(31)39-11-9-10-21-12-23(35-5)30(24(13-21)36-6)43-27(16-40-18(2)32)28(41-19(3)33)22-14-25(37-7)29(42-20(4)34)26(15-22)38-8/h9-10,12-15,27-28H,11,16H2,1-8H3/b10-9+",INCHI,na,na,27952,bmse010112,1
"InChI=1S/C30H36O13/c1-17(31)39-11-9-10-21-12-23(35-5)30(24(13-21)36-6)43-27(16-40-18(2)32)28(41-19(3)33)22-14-25(37-7)29(42-20(4)34)26(15-22)38-8/h9-10,12-15,27-28H,11,16H2,1-8H3/b10-9+/t27-,28-/m1/s1",INCHI,ALATIS,3.003,27952,bmse010112,1
"InChI=1/C29H34O12/c1-17(30)37-12-8-9-21-10-11-23(24(13-21)34-5)41-27(16-38-18(2)31)28(39-19(3)32)22-14-25(35-6)29(40-20(4)33)26(15-22)36-7/h8-11,13-15,27-28H,12,16H2,1-7H3/b9-8+",INCHI,na,na,27972,bmse010113,1
"InChI=1S/C29H34O12/c1-17(30)37-12-8-9-21-10-11-23(24(13-21)34-5)41-27(16-38-18(2)31)28(39-19(3)32)22-14-25(35-6)29(40-20(4)33)26(15-22)36-7/h8-11,13-15,27-28H,12,16H2,1-7H3/b9-8+/t27-,28-/m0/s1",INCHI,ALATIS,3.003,27972,bmse010113,1
"InChI=1/C27H30O10/c1-15(28)34-9-7-8-18-10-20-21(14-35-16(2)29)25(37-26(20)22(11-18)31-4)19-12-23(32-5)27(36-17(3)30)24(13-19)33-6/h7-8,10-13,21,25H,9,14H2,1-6H3/b8-7+",INCHI,na,na,27992,bmse010114,1
"InChI=1S/C27H30O10/c1-15(28)34-9-7-8-18-10-20-21(14-35-16(2)29)25(37-26(20)22(11-18)31-4)19-12-23(32-5)27(36-17(3)30)24(13-19)33-6/h7-8,10-13,21,25H,9,14H2,1-6H3/b8-7+/t21-,25+/m0/s1",INCHI,ALATIS,3.003,27992,bmse010114,1
"InChI=1/C29H34O12/c1-17(30)37-12-8-9-21-13-25(35-6)29(26(14-21)36-7)41-27(16-38-18(2)31)28(40-20(4)33)22-10-11-23(39-19(3)32)24(15-22)34-5/h8-11,13-15,27-28H,12,16H2,1-7H3/b9-8+",INCHI,na,na,28012,bmse010115,1
"InChI=1S/C29H34O12/c1-17(30)37-12-8-9-21-13-25(35-6)29(26(14-21)36-7)41-27(16-38-18(2)31)28(40-20(4)33)22-10-11-23(39-19(3)32)24(15-22)34-5/h8-11,13-15,27-28H,12,16H2,1-7H3/b9-8+/t27-,28-/m1/s1",INCHI,ALATIS,3.003,28012,bmse010115,1
"InChI=1/C10H12O4/c1-7(11)14-10-8(12-2)5-4-6-9(10)13-3/h4-6H,1-3H3",INCHI,na,na,28032,bmse010116,1
"InChI=1S/C10H12O4/c1-7(11)14-10-8(12-2)5-4-6-9(10)13-3/h4-6H,1-3H3",INCHI,ALATIS,3.003,28032,bmse010116,1
"InChI=1/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3",INCHI,na,na,28052,bmse010117,1
"InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3",INCHI,ALATIS,3.003,28052,bmse010117,1
"InChI=1/C12H14O6/c1-7(13)18-11-9(15-2)5-8(12(14)17-4)6-10(11)16-3/h5-6H,1-4H3",INCHI,na,na,28072,bmse010118,1
"InChI=1S/C12H14O6/c1-7(13)18-11-9(15-2)5-8(12(14)17-4)6-10(11)16-3/h5-6H,1-4H3",INCHI,ALATIS,3.003,28072,bmse010118,1
"InChI=1/C10H10O5/c1-6(11)15-8-4-3-7(10(12)13)5-9(8)14-2/h3-5H,1-2H3,(H,12,13)/f/h12H",INCHI,na,na,28092,bmse010119,1
"InChI=1S/C10H10O5/c1-6(11)15-8-4-3-7(10(12)13)5-9(8)14-2/h3-5H,1-2H3,(H,12,13)",INCHI,ALATIS,3.003,28092,bmse010119,1
"InChI=1/C45H54O20/c1-24(46)58-15-13-14-30-16-33(52-7)44(34(17-30)53-8)64-39(22-59-25(2)47)42(62-28(5)50)32-20-37(56-11)45(38(21-32)57-12)65-40(23-60-26(3)48)41(61-27(4)49)31-18-35(54-9)43(63-29(6)51)36(19-31)55-10/h13-14,16-21,39-42H,15,22-23H2,1-12H3/b14-13+",INCHI,na,na,28112,bmse010120,1
"InChI=1S/C45H54O20/c1-24(46)58-15-13-14-30-16-33(52-7)44(34(17-30)53-8)64-39(22-59-25(2)47)42(62-28(5)50)32-20-37(56-11)45(38(21-32)57-12)65-40(23-60-26(3)48)41(61-27(4)49)31-18-35(54-9)43(63-29(6)51)36(19-31)55-10/h13-14,16-21,39-42H,15,22-23H2,1-12H3/b14-13+/t39-,40+,41+,42-/m0/s1",INCHI,ALATIS,3.003,28112,bmse010120,1
"InChI=1/C42H50O16/c1-49-29-11-21(7-9-27(29)45)37(47)35(17-43)57-41-31(51-3)13-23(14-32(41)52-4)39-25-19-56-40(26(25)20-55-39)24-15-33(53-5)42(34(16-24)54-6)58-36(18-44)38(48)22-8-10-28(46)30(12-22)50-2/h7-16,25-26,35-40,43-48H,17-20H2,1-6H3",INCHI,na,na,28132,bmse010121,1
"InChI=1S/C42H50O16/c1-49-29-11-21(7-9-27(29)45)37(47)35(17-43)57-41-31(51-3)13-23(14-32(41)52-4)39-25-19-56-40(26(25)20-55-39)24-15-33(53-5)42(34(16-24)54-6)58-36(18-44)38(48)22-8-10-28(46)30(12-22)50-2/h7-16,25-26,35-40,43-48H,17-20H2,1-6H3/t25-,26-,35+,36+,37+,38+,39-,40-/m1/s1",INCHI,ALATIS,3.003,28132,bmse010121,1
"InChI=1/C14H16O6/c1-9(15)20-14-11(17-2)7-10(8-12(14)18-3)5-6-13(16)19-4/h5-8H,1-4H3/b6-5+",INCHI,na,na,28172,bmse010123,1
"InChI=1S/C14H16O6/c1-9(15)20-14-11(17-2)7-10(8-12(14)18-3)5-6-13(16)19-4/h5-8H,1-4H3/b6-5+",INCHI,ALATIS,3.003,28172,bmse010123,1
"InChI=1/C54H62O22/c1-27(55)67-25-47(51(73-31(5)59)33-13-15-39(71-29(3)57)41(17-33)61-7)75-53-43(63-9)19-35(20-44(53)64-10)49-37-23-70-50(38(37)24-69-49)36-21-45(65-11)54(46(22-36)66-12)76-48(26-68-28(2)56)52(74-32(6)60)34-14-16-40(72-30(4)58)42(18-34)62-8/h13-22,37-38,47-52H,23-26H2,1-12H3",INCHI,na,na,28192,bmse010124,1
"InChI=1S/C54H62O22/c1-27(55)67-25-47(51(73-31(5)59)33-13-15-39(71-29(3)57)41(17-33)61-7)75-53-43(63-9)19-35(20-44(53)64-10)49-37-23-70-50(38(37)24-69-49)36-21-45(65-11)54(46(22-36)66-12)76-48(26-68-28(2)56)52(74-32(6)60)34-14-16-40(72-30(4)58)42(18-34)62-8/h13-22,37-38,47-52H,23-26H2,1-12H3/t37-,38-,47+,48+,49-,50-,51+,52+/m1/s1",INCHI,ALATIS,3.003,28192,bmse010124,1
"InChI=1/C33H40O13/c1-38-21-7-16(8-22(39-2)29(21)36)28(35)27(13-34)46-33-25(42-5)11-18(12-26(33)43-6)32-20-15-44-31(19(20)14-45-32)17-9-23(40-3)30(37)24(10-17)41-4/h7-12,19-20,27-28,31-32,34-37H,13-15H2,1-6H3",INCHI,na,na,28212,bmse010125,1
"InChI=1S/C33H40O13/c1-38-21-7-16(8-22(39-2)29(21)36)28(35)27(13-34)46-33-25(42-5)11-18(12-26(33)43-6)32-20-15-44-31(19(20)14-45-32)17-9-23(40-3)30(37)24(10-17)41-4/h7-12,19-20,27-28,31-32,34-37H,13-15H2,1-6H3/t19-,20-,27+,28+,31-,32-/m1/s1",INCHI,ALATIS,3.003,28212,bmse010125,1
"InChI=1/C41H48O17/c1-20(42)52-19-35(38(55-21(2)43)26-15-31(48-7)40(57-23(4)45)32(16-26)49-8)58-41-33(50-9)13-25(14-34(41)51-10)37-28-18-53-36(27(28)17-54-37)24-11-29(46-5)39(56-22(3)44)30(12-24)47-6/h11-16,27-28,35-38H,17-19H2,1-10H3",INCHI,na,na,28232,bmse010126,1
"InChI=1S/C41H48O17/c1-20(42)52-19-35(38(55-21(2)43)26-15-31(48-7)40(57-23(4)45)32(16-26)49-8)58-41-33(50-9)13-25(14-34(41)51-10)37-28-18-53-36(27(28)17-54-37)24-11-29(46-5)39(56-22(3)44)30(12-24)47-6/h11-16,27-28,35-38H,17-19H2,1-10H3/t27-,28-,35+,36-,37-,38+/m1/s1",INCHI,ALATIS,3.003,28232,bmse010126,1
"InChI=1/C12H14O5/c1-8(13)16-7-10-4-5-11(17-9(2)14)12(6-10)15-3/h4-6H,7H2,1-3H3",INCHI,na,na,28252,bmse010127,1
"InChI=1S/C12H14O5/c1-8(13)16-7-10-4-5-11(17-9(2)14)12(6-10)15-3/h4-6H,7H2,1-3H3",INCHI,ALATIS,3.003,28252,bmse010127,1
"InChI=1/C13H16O6/c1-8(14)18-7-10-5-11(16-3)13(19-9(2)15)12(6-10)17-4/h5-6H,7H2,1-4H3",INCHI,na,na,28272,bmse010128,1
"InChI=1S/C13H16O6/c1-8(14)18-7-10-5-11(16-3)13(19-9(2)15)12(6-10)17-4/h5-6H,7H2,1-4H3",INCHI,ALATIS,3.003,28272,bmse010128,1
"InChI=1/C13H16O5/c1-8(17-9(2)14)11-5-6-12(18-10(3)15)13(7-11)16-4/h5-8H,1-4H3",INCHI,na,na,28292,bmse010129,1
"InChI=1S/C13H16O5/c1-8(17-9(2)14)11-5-6-12(18-10(3)15)13(7-11)16-4/h5-8H,1-4H3/t8-/m0/s1",INCHI,ALATIS,3.003,28292,bmse010129,1
"InChI=1/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",INCHI,na,na,28312,bmse010130,1
"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",INCHI,ALATIS,3.003,28312,bmse010130,1
"InChI=1/C12H16O4/c1-8(16-9(2)13)10-5-6-11(14-3)12(7-10)15-4/h5-8H,1-4H3",INCHI,na,na,28332,bmse010131,1
"InChI=1S/C12H16O4/c1-8(16-9(2)13)10-5-6-11(14-3)12(7-10)15-4/h5-8H,1-4H3/t8-/m0/s1",INCHI,ALATIS,3.003,28332,bmse010131,1
"InChI=1/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3",INCHI,na,na,28352,bmse010132,1
"InChI=1S/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3",INCHI,ALATIS,3.003,28352,bmse010132,1
"InChI=1/C11H12O5/c1-7(13)16-11-9(14-2)4-8(6-12)5-10(11)15-3/h4-6H,1-3H3",INCHI,na,na,28372,bmse010133,1
"InChI=1S/C11H12O5/c1-7(13)16-11-9(14-2)4-8(6-12)5-10(11)15-3/h4-6H,1-3H3",INCHI,ALATIS,3.003,28372,bmse010133,1
"InChI=1/C9H8O3/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-6H,1H3",INCHI,na,na,28392,bmse010134,1
"InChI=1S/C9H8O3/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-6H,1H3",INCHI,ALATIS,3.003,28392,bmse010134,1
"InChI=1/C9H8O4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3,(H,11,12)/f/h11H",INCHI,na,na,28412,bmse010135,1
"InChI=1S/C9H8O4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3,(H,11,12)",INCHI,ALATIS,3.003,28412,bmse010135,1
"InChI=1/C9H12O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7,10H,1-2H3",INCHI,na,na,28432,bmse010136,1
"InChI=1S/C9H12O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7,10H,1-2H3/t7-/m0/s1",INCHI,ALATIS,3.003,28432,bmse010136,1
"InChI=1/C11H14O3/c1-8(14-9(2)12)10-4-6-11(13-3)7-5-10/h4-8H,1-3H3",INCHI,na,na,28452,bmse010137,1
"InChI=1S/C11H14O3/c1-8(14-9(2)12)10-4-6-11(13-3)7-5-10/h4-8H,1-3H3/t8-/m1/s1",INCHI,ALATIS,3.003,28452,bmse010137,1
"InChI=1/C15H18O6/c1-10(16)20-7-5-6-12-8-13(18-3)15(21-11(2)17)14(9-12)19-4/h5-6,8-9H,7H2,1-4H3/b6-5+",INCHI,na,na,28472,bmse010138,1
"InChI=1S/C15H18O6/c1-10(16)20-7-5-6-12-8-13(18-3)15(21-11(2)17)14(9-12)19-4/h5-6,8-9H,7H2,1-4H3/b6-5+",INCHI,ALATIS,3.003,28472,bmse010138,1
"InChI=1/C19H24O8/c1-24-14-6-11(9-20)4-5-13(14)27-17(10-21)18(22)12-7-15(25-2)19(23)16(8-12)26-3/h4-8,17-18,20-23H,9-10H2,1-3H3",INCHI,na,na,28492,bmse010139,1
"InChI=1S/C19H24O8/c1-24-14-6-11(9-20)4-5-13(14)27-17(10-21)18(22)12-7-15(25-2)19(23)16(8-12)26-3/h4-8,17-18,20-23H,9-10H2,1-3H3/t17-,18-/m0/s1",INCHI,ALATIS,3.003,28492,bmse010139,1
"InChI=1/C27H32O12/c1-15(28)35-13-19-8-9-21(22(10-19)32-5)39-25(14-36-16(2)29)26(37-17(3)30)20-11-23(33-6)27(38-18(4)31)24(12-20)34-7/h8-12,25-26H,13-14H2,1-7H3",INCHI,na,na,28512,bmse010140,1
"InChI=1S/C27H32O12/c1-15(28)35-13-19-8-9-21(22(10-19)32-5)39-25(14-36-16(2)29)26(37-17(3)30)20-11-23(33-6)27(38-18(4)31)24(12-20)34-7/h8-12,25-26H,13-14H2,1-7H3/t25-,26-/m0/s1",INCHI,ALATIS,3.003,28512,bmse010140,1
"InChI=1/C23H26O9/c1-14(24)29-13-22(32-19-9-7-6-8-18(19)27-4)23(31-16(3)26)17-10-11-20(30-15(2)25)21(12-17)28-5/h6-12,22-23H,13H2,1-5H3",INCHI,na,na,28532,bmse010141,1
"InChI=1S/C23H26O9/c1-14(24)29-13-22(32-19-9-7-6-8-18(19)27-4)23(31-16(3)26)17-10-11-20(30-15(2)25)21(12-17)28-5/h6-12,22-23H,13H2,1-5H3/t22-,23-/m0/s1",INCHI,ALATIS,3.003,28532,bmse010141,1
"InChI=1/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+",INCHI,na,na,28552,bmse010142,1
"InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+",INCHI,ALATIS,3.003,28552,bmse010142,1
"InChI=1/C18H22O6/c1-21-15-5-4-6-16(22-2)18(15)24-13(11-19)9-12-7-8-14(20)17(10-12)23-3/h4-8,10,13,19-20H,9,11H2,1-3H3",INCHI,na,na,28592,bmse010144,1
"InChI=1S/C18H22O6/c1-21-15-5-4-6-16(22-2)18(15)24-13(11-19)9-12-7-8-14(20)17(10-12)23-3/h4-8,10,13,19-20H,9,11H2,1-3H3/t13-/m1/s1",INCHI,ALATIS,3.003,28592,bmse010144,1
"InChI=1/C22H26O8/c1-14(23)28-13-17(30-22-19(25-3)7-6-8-20(22)26-4)11-16-9-10-18(29-15(2)24)21(12-16)27-5/h6-10,12,17H,11,13H2,1-5H3",INCHI,na,na,28612,bmse010145,1
"InChI=1S/C22H26O8/c1-14(23)28-13-17(30-22-19(25-3)7-6-8-20(22)26-4)11-16-9-10-18(29-15(2)24)21(12-16)27-5/h6-10,12,17H,11,13H2,1-5H3/t17-/m1/s1",INCHI,ALATIS,3.003,28612,bmse010145,1
"InChI=1/C10H12O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-7,11H,8H2,1H3/b3-2+",INCHI,na,na,28632,bmse010146,1
"InChI=1S/C10H12O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-7,11H,8H2,1H3/b3-2+",INCHI,ALATIS,3.003,28632,bmse010146,1
"InChI=1/C12H14O3/c1-10(13)15-9-3-4-11-5-7-12(14-2)8-6-11/h3-8H,9H2,1-2H3/b4-3+",INCHI,na,na,28652,bmse010147,1
"InChI=1S/C12H14O3/c1-10(13)15-9-3-4-11-5-7-12(14-2)8-6-11/h3-8H,9H2,1-2H3/b4-3+",INCHI,ALATIS,3.003,28652,bmse010147,1
"InChI=1/C25H28O8/c1-15(26)31-10-6-7-17-11-19-20(14-32-16(2)27)24(33-25(19)23(12-17)30-5)18-8-9-21(28-3)22(13-18)29-4/h6-9,11-13,20,24H,10,14H2,1-5H3/b7-6+",INCHI,na,na,28672,bmse010148,1
"InChI=1S/C25H28O8/c1-15(26)31-10-6-7-17-11-19-20(14-32-16(2)27)24(33-25(19)23(12-17)30-5)18-8-9-21(28-3)22(13-18)29-4/h6-9,11-13,20,24H,10,14H2,1-5H3/b7-6+/t20-,24+/m0/s1",INCHI,ALATIS,3.003,28672,bmse010148,1
"InChI=1/C13H14O4/c1-10(14)16-9-3-4-12-5-7-13(8-6-12)17-11(2)15/h3-8H,9H2,1-2H3/b4-3+",INCHI,na,na,28692,bmse010149,1
"InChI=1S/C13H14O4/c1-10(14)16-9-3-4-12-5-7-13(8-6-12)17-11(2)15/h3-8H,9H2,1-2H3/b4-3+",INCHI,ALATIS,3.003,28692,bmse010149,1
"InChI=1/C11H10O3/c1-9(13)14-11-6-4-10(5-7-11)3-2-8-12/h2-8H,1H3/b3-2+",INCHI,na,na,28712,bmse010150,1
"InChI=1S/C11H10O3/c1-9(13)14-11-6-4-10(5-7-11)3-2-8-12/h2-8H,1H3/b3-2+",INCHI,ALATIS,3.003,28712,bmse010150,1
"InChI=1/C44H50O16/c1-25(45)55-23-31(59-43-35(49-5)13-11-14-36(43)50-6)17-29-19-33(41(57-27(3)47)39(21-29)53-9)34-20-30(22-40(54-10)42(34)58-28(4)48)18-32(24-56-26(2)46)60-44-37(51-7)15-12-16-38(44)52-8/h11-16,19-22,31-32H,17-18,23-24H2,1-10H3",INCHI,na,na,28732,bmse010151,1
"InChI=1S/C44H50O16/c1-25(45)55-23-31(59-43-35(49-5)13-11-14-36(43)50-6)17-29-19-33(41(57-27(3)47)39(21-29)53-9)34-20-30(22-40(54-10)42(34)58-28(4)48)18-32(24-56-26(2)46)60-44-37(51-7)15-12-16-38(44)52-8/h11-16,19-22,31-32H,17-18,23-24H2,1-10H3/t31-,32-/m0/s1",INCHI,ALATIS,3.003,28732,bmse010151,1
"InChI=1/C27H32O11/c1-15(35-17(3)29)21-12-23(32-6)27(24(13-21)33-7)38-25(14-34-16(2)28)26(37-19(5)31)20-8-10-22(11-9-20)36-18(4)30/h8-13,15,25-26H,14H2,1-7H3",INCHI,na,na,28752,bmse010152,1
"InChI=1S/C27H32O11/c1-15(35-17(3)29)21-12-23(32-6)27(24(13-21)33-7)38-25(14-34-16(2)28)26(37-19(5)31)20-8-10-22(11-9-20)36-18(4)30/h8-13,15,25-26H,14H2,1-7H3/t15-,25-,26-/m1/s1",INCHI,ALATIS,3.003,28752,bmse010152,1
"InChI=1/C26H30O12/c1-14(28)35-13-23(38-26-19(31-4)8-17(12-27)9-20(26)32-5)24(36-15(2)29)18-10-21(33-6)25(37-16(3)30)22(11-18)34-7/h8-12,23-24H,13H2,1-7H3",INCHI,na,na,28792,bmse010154,1
"InChI=1S/C26H30O12/c1-14(28)35-13-23(38-26-19(31-4)8-17(12-27)9-20(26)32-5)24(36-15(2)29)18-10-21(33-6)25(37-16(3)30)22(11-18)34-7/h8-12,23-24H,13H2,1-7H3/t23-,24-/m1/s1",INCHI,ALATIS,3.003,28792,bmse010154,1
"InChI=1/C28H34O13/c1-15(29)37-13-19-9-21(33-5)28(22(10-19)34-6)41-25(14-38-16(2)30)26(39-17(3)31)20-11-23(35-7)27(40-18(4)32)24(12-20)36-8/h9-12,25-26H,13-14H2,1-8H3",INCHI,na,na,28812,bmse010155,1
"InChI=1S/C28H34O13/c1-15(29)37-13-19-9-21(33-5)28(22(10-19)34-6)41-25(14-38-16(2)30)26(39-17(3)31)20-11-23(35-7)27(40-18(4)32)24(12-20)36-8/h9-12,25-26H,13-14H2,1-8H3/t25-,26-/m1/s1",INCHI,ALATIS,3.003,28812,bmse010155,1
"InChI=1/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2-",INCHI,na,na,28832,bmse010156,1
"InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2-",INCHI,ALATIS,3.003,28832,bmse010156,1
"InChI=1/C23H24O9/c1-13(24)30-12-18(16-6-8-19(31-14(2)25)21(10-16)28-4)23(27)17-7-9-20(32-15(3)26)22(11-17)29-5/h6-11,18H,12H2,1-5H3",INCHI,na,na,28872,bmse010158,1
"InChI=1S/C23H24O9/c1-13(24)30-12-18(16-6-8-19(31-14(2)25)21(10-16)28-4)23(27)17-7-9-20(32-15(3)26)22(11-17)29-5/h6-11,18H,12H2,1-5H3/t18-/m1/s1",INCHI,ALATIS,3.003,28872,bmse010158,1
"InChI=1/C22H24O7/c1-12-8-16-17(11-27-13(2)23)21(29-22(16)20(9-12)26-5)15-6-7-18(28-14(3)24)19(10-15)25-4/h6-10,17,21H,11H2,1-5H3",INCHI,na,na,28892,bmse010159,1
"InChI=1S/C22H24O7/c1-12-8-16-17(11-27-13(2)23)21(29-22(16)20(9-12)26-5)15-6-7-18(28-14(3)24)19(10-15)25-4/h6-10,17,21H,11H2,1-5H3/t17-,21+/m0/s1",INCHI,ALATIS,3.003,28892,bmse010159,1
"InChI=1/C40H46O17/c1-21(41)51-19-30(27-11-13-31(53-23(3)43)33(15-27)47-7)38(54-24(4)44)28-12-14-32(34(16-28)48-8)57-37(20-52-22(2)42)39(55-25(5)45)29-17-35(49-9)40(56-26(6)46)36(18-29)50-10/h11-18,30,37-39H,19-20H2,1-10H3",INCHI,na,na,28912,bmse010160,1
"InChI=1S/C40H46O17/c1-21(41)51-19-30(27-11-13-31(53-23(3)43)33(15-27)47-7)38(54-24(4)44)28-12-14-32(34(16-28)48-8)57-37(20-52-22(2)42)39(55-25(5)45)29-17-35(49-9)40(56-26(6)46)36(18-29)50-10/h11-18,30,37-39H,19-20H2,1-10H3/t30-,37-,38+,39-/m0/s1",INCHI,ALATIS,3.003,28912,bmse010160,1
"InChI=1/C39H44O16/c1-21(40)49-19-30(27-10-13-31(51-23(3)42)34(16-27)46-7)38(53-25(5)44)28-11-15-33(36(17-28)48-9)55-37(20-50-22(2)41)39(54-26(6)45)29-12-14-32(52-24(4)43)35(18-29)47-8/h10-18,30,37-39H,19-20H2,1-9H3",INCHI,na,na,28932,bmse010161,1
"InChI=1S/C30H34O9/c1-18-8-11-24(26(14-18)33-5)38-29(17-36-20(3)31)30(39-25-12-9-19(2)15-27(25)34-6)22-10-13-23(37-21(4)32)28(16-22)35-7/h8-16,29-30H,17H2,1-7H3/t29-,30+/m0/s1",INCHI,ALATIS,3.003,28932,bmse010161,1
"InChI=1/C24H28O10/c1-13-8-17(28-4)24(18(9-13)29-5)34-21(12-32-14(2)25)22(27)16-10-19(30-6)23(33-15(3)26)20(11-16)31-7/h8-11,21H,12H2,1-7H3",INCHI,na,na,28972,bmse010163,1
"InChI=1S/C24H28O10/c1-13-8-17(28-4)24(18(9-13)29-5)34-21(12-32-14(2)25)22(27)16-10-19(30-6)23(33-15(3)26)20(11-16)31-7/h8-11,21H,12H2,1-7H3/t21-/m1/s1",INCHI,ALATIS,3.003,28972,bmse010163,1
"InChI=1/C20H22O6/c1-11-7-15(19(25-13(3)21)17(9-11)23-5)16-8-12(2)10-18(24-6)20(16)26-14(4)22/h7-10H,1-6H3",INCHI,na,na,28992,bmse010164,1
"InChI=1S/C20H22O6/c1-11-7-15(19(25-13(3)21)17(9-11)23-5)16-8-12(2)10-18(24-6)20(16)26-14(4)22/h7-10H,1-6H3",INCHI,ALATIS,3.003,28992,bmse010164,1
"InChI=1/C40H48O17/c1-21-14-31(47-8)39(32(15-21)48-9)57-36(20-52-23(3)42)38(55-26(6)45)28-17-33(49-10)40(34(18-28)50-11)56-35(19-51-22(2)41)37(54-25(5)44)27-12-13-29(53-24(4)43)30(16-27)46-7/h12-18,35-38H,19-20H2,1-11H3",INCHI,na,na,29012,bmse010165,1
"InChI=1S/C40H48O17/c1-21-14-31(47-8)39(32(15-21)48-9)57-36(20-52-23(3)42)38(55-26(6)45)28-17-33(49-10)40(34(18-28)50-11)56-35(19-51-22(2)41)37(54-25(5)44)27-12-13-29(53-24(4)43)30(16-27)46-7/h12-18,35-38H,19-20H2,1-11H3/t35-,36+,37-,38+/m0/s1",INCHI,ALATIS,3.003,29012,bmse010165,1
"InChI=1/C19H18O6/c1-13(20)25-16-8-6-15(7-9-16)19(22)24-11-3-4-14-5-10-17(21)18(12-14)23-2/h3-10,12,21H,11H2,1-2H3/b4-3+",INCHI,na,na,29060,bmse010168,1
"InChI=1S/C19H18O6/c1-13(20)25-16-8-6-15(7-9-16)19(22)24-11-3-4-14-5-10-17(21)18(12-14)23-2/h3-10,12,21H,11H2,1-2H3/b4-3+",INCHI,ALATIS,3.003,29060,bmse010168,1
"InChI=1/C19H18O6/c1-13(21)24-16-8-6-15(7-9-16)19(22)25-17-10-5-14(4-3-11-20)12-18(17)23-2/h3-10,12,20H,11H2,1-2H3/b4-3+",INCHI,na,na,29074,bmse010169,1
"InChI=1S/C19H18O6/c1-13(21)24-16-8-6-15(7-9-16)19(22)25-17-10-5-14(4-3-11-20)12-18(17)23-2/h3-10,12,20H,11H2,1-2H3/b4-3+",INCHI,ALATIS,3.003,29074,bmse010169,1
"InChI=1/C17H16O6/c1-21-15-9-13(20)16(10-12(15)19)23-14-6-5-11(4-3-7-18)8-17(14)22-2/h3-6,8-10,18H,7H2,1-2H3/b4-3+",INCHI,na,na,29088,bmse010170,1
"InChI=1S/C17H16O6/c1-21-15-9-13(20)16(10-12(15)19)23-14-6-5-11(4-3-7-18)8-17(14)22-2/h3-6,8-10,18H,7H2,1-2H3/b4-3+",INCHI,ALATIS,3.003,29088,bmse010170,1
"InChI=1/C34H36O12/c1-21(36)42-15-7-8-24-9-12-28(30(16-24)39-4)45-33(20-43-22(2)37)34(46-29-13-10-25(19-35)17-31(29)40-5)26-11-14-27(44-23(3)38)32(18-26)41-6/h7-14,16-19,33-34H,15,20H2,1-6H3/b8-7+",INCHI,na,na,29102,bmse010171,1
"InChI=1S/C34H36O12/c1-21(36)42-15-7-8-24-9-12-28(30(16-24)39-4)45-33(20-43-22(2)37)34(46-29-13-10-25(19-35)17-31(29)40-5)26-11-14-27(44-23(3)38)32(18-26)41-6/h7-14,16-19,33-34H,15,20H2,1-6H3/b8-7+/t33-,34+/m0/s1",INCHI,ALATIS,3.003,29102,bmse010171,1
"InChI=1/C40H48O17/c1-21-14-31(47-8)40(32(15-21)48-9)57-36(20-52-23(3)42)37(53-24(4)43)27-12-13-29(30(16-27)46-7)56-35(19-51-22(2)41)38(54-25(5)44)28-17-33(49-10)39(55-26(6)45)34(18-28)50-11/h12-18,35-38H,19-20H2,1-11H3",INCHI,na,na,29139,bmse010173,1
"InChI=1S/C40H48O17/c1-21-14-31(47-8)40(32(15-21)48-9)57-36(20-52-23(3)42)37(53-24(4)43)27-12-13-29(30(16-27)46-7)56-35(19-51-22(2)41)38(54-25(5)44)28-17-33(49-10)39(55-26(6)45)34(18-28)50-11/h12-18,35-38H,19-20H2,1-11H3/t35-,36-,37-,38-/m0/s1",INCHI,ALATIS,3.003,29139,bmse010173,1
"InChI=1/C10H12O4/c1-6(11)10(13)7-3-4-8(12)9(5-7)14-2/h3-6,11-12H,1-2H3",INCHI,na,na,29159,bmse010174,1
"InChI=1S/C10H12O4/c1-6(11)10(13)7-3-4-8(12)9(5-7)14-2/h3-6,11-12H,1-2H3/t6-/m0/s1",INCHI,ALATIS,3.003,29159,bmse010174,1
"InChI=1/C14H16O6/c1-8(19-9(2)15)14(17)11-5-6-12(20-10(3)16)13(7-11)18-4/h5-8H,1-4H3",INCHI,na,na,29179,bmse010175,1
"InChI=1S/C14H16O6/c1-8(19-9(2)15)14(17)11-5-6-12(20-10(3)16)13(7-11)18-4/h5-8H,1-4H3/t8-/m1/s1",INCHI,ALATIS,3.003,29179,bmse010175,1
"InChI=1/C33H40O12/c1-18-11-23(36-5)32(24(12-18)37-6)44-29(17-42-20(3)34)30(45-33-25(38-7)13-19(2)14-26(33)39-8)22-15-27(40-9)31(43-21(4)35)28(16-22)41-10/h11-16,29-30H,17H2,1-10H3",INCHI,na,na,29199,bmse010176,1
"InChI=1S/C33H40O12/c1-18-11-23(36-5)32(24(12-18)37-6)44-29(17-42-20(3)34)30(45-33-25(38-7)13-19(2)14-26(33)39-8)22-15-27(40-9)31(43-21(4)35)28(16-22)41-10/h11-16,29-30H,17H2,1-10H3/t29-,30+/m0/s1",INCHI,ALATIS,3.003,29199,bmse010176,1
"InChI=1/C16H18O4/c1-11-2-8-14(9-3-11)20-15(10-17)16(19)12-4-6-13(18)7-5-12/h2-9,15-19H,10H2,1H3",INCHI,na,na,29236,bmse010178,1
"InChI=1S/C16H18O4/c1-11-2-8-14(9-3-11)20-15(10-17)16(19)12-4-6-13(18)7-5-12/h2-9,15-19H,10H2,1H3/t15-,16-/m0/s1",INCHI,ALATIS,3.003,29236,bmse010178,1
"InChI=1/C16H18O4/c1-11-2-8-14(9-3-11)20-15(10-17)16(19)12-4-6-13(18)7-5-12/h2-9,15-19H,10H2,1H3",INCHI,na,na,29256,bmse010179,1
"InChI=1S/C16H18O4/c1-11-2-8-14(9-3-11)20-15(10-17)16(19)12-4-6-13(18)7-5-12/h2-9,15-19H,10H2,1H3/t15-,16-/m0/s1",INCHI,ALATIS,3.003,29256,bmse010179,1
"InChI=1/C22H24O7/c1-14-5-9-20(10-6-14)29-21(13-26-15(2)23)22(28-17(4)25)18-7-11-19(12-8-18)27-16(3)24/h5-12,21-22H,13H2,1-4H3",INCHI,na,na,29296,bmse010181,1
"InChI=1S/C22H24O7/c1-14-5-9-20(10-6-14)29-21(13-26-15(2)23)22(28-17(4)25)18-7-11-19(12-8-18)27-16(3)24/h5-12,21-22H,13H2,1-4H3/t21-,22-/m0/s1",INCHI,ALATIS,3.003,29296,bmse010181,1
"InChI=1/C24H30O7/c1-7-9-17-10-11-20(21(12-17)27-5)31-23-14-18(19(8-2)29-15(3)25)13-22(28-6)24(23)30-16(4)26/h10-14,19H,7-9H2,1-6H3",INCHI,na,na,29336,bmse010183,1
"InChI=1S/C24H30O7/c1-7-9-17-10-11-20(21(12-17)27-5)31-23-14-18(19(8-2)29-15(3)25)13-22(28-6)24(23)30-16(4)26/h10-14,19H,7-9H2,1-6H3/t19-/m0/s1",INCHI,ALATIS,3.003,29336,bmse010183,1
"InChI=1/C17H18O6/c1-4-13(19)9-5-11(16(20)14(6-9)22-2)12-7-10(18)8-15(23-3)17(12)21/h5-8,13,19-20H,4H2,1-3H3",INCHI,na,na,29356,bmse010184,1
"InChI=1S/C17H18O6/c1-4-13(19)9-5-11(16(20)14(6-9)22-2)12-7-10(18)8-15(23-3)17(12)21/h5-8,13,19-20H,4H2,1-3H3/t13-/m1/s1",INCHI,ALATIS,3.003,29356,bmse010184,1
"InChI=1/C21H22O8/c1-6-17(28-11(2)22)13-7-16(21(29-12(3)23)19(8-13)27-5)15-9-14(24)10-18(26-4)20(15)25/h7-10,17H,6H2,1-5H3",INCHI,na,na,29376,bmse010185,1
"InChI=1S/C21H22O8/c1-6-17(28-11(2)22)13-7-16(21(29-12(3)23)19(8-13)27-5)15-9-14(24)10-18(26-4)20(15)25/h7-10,17H,6H2,1-5H3/t17-/m1/s1",INCHI,ALATIS,3.003,29376,bmse010185,1
"InChI=1/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3",INCHI,na,na,29396,bmse010186,1
"InChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3",INCHI,ALATIS,3.003,29396,bmse010186,1
"InChI=1/C14H18O5/c1-10(15)18-8-4-5-12-6-7-13(19-11(2)16)14(9-12)17-3/h6-7,9H,4-5,8H2,1-3H3",INCHI,na,na,29416,bmse010187,1
"InChI=1S/C14H18O5/c1-10(15)18-8-4-5-12-6-7-13(19-11(2)16)14(9-12)17-3/h6-7,9H,4-5,8H2,1-3H3",INCHI,ALATIS,3.003,29416,bmse010187,1
"InChI=1/C20H26O6/c1-5-15(21)11-7-13(19(23)17(9-11)25-3)14-8-12(16(22)6-2)10-18(26-4)20(14)24/h7-10,15-16,21-24H,5-6H2,1-4H3",INCHI,na,na,29436,bmse010188,1
"InChI=1S/C20H26O6/c1-5-15(21)11-7-13(19(23)17(9-11)25-3)14-8-12(16(22)6-2)10-18(26-4)20(14)24/h7-10,15-16,21-24H,5-6H2,1-4H3/t15-,16-/m1/s1",INCHI,ALATIS,3.003,29436,bmse010188,1
"InChI=1/C28H34O10/c1-9-23(35-15(3)29)19-11-21(27(37-17(5)31)25(13-19)33-7)22-12-20(24(10-2)36-16(4)30)14-26(34-8)28(22)38-18(6)32/h11-14,23-24H,9-10H2,1-8H3",INCHI,na,na,29456,bmse010189,1
"InChI=1S/C28H34O10/c1-9-23(35-15(3)29)19-11-21(27(37-17(5)31)25(13-19)33-7)22-12-20(24(10-2)36-16(4)30)14-26(34-8)28(22)38-18(6)32/h11-14,23-24H,9-10H2,1-8H3/t23-,24-/m1/s1",INCHI,ALATIS,3.003,29456,bmse010189,1
"InChI=1/C21H28O4/c1-5-7-14-9-16(20(22)18(11-14)24-3)13-17-10-15(8-6-2)12-19(25-4)21(17)23/h9-12,22-23H,5-8,13H2,1-4H3",INCHI,na,na,29476,bmse010190,1
"InChI=1S/C21H28O4/c1-5-7-14-9-16(20(22)18(11-14)24-3)13-17-10-15(8-6-2)12-19(25-4)21(17)23/h9-12,22-23H,5-8,13H2,1-4H3",INCHI,ALATIS,3.003,29476,bmse010190,1
"InChI=1/C30H38O9/c1-7-21(31)16-10-19(28(34)24(12-16)36-4)20-11-17(22(32)8-2)15-27(38-6)30(20)39-26-14-18(23(33)9-3)13-25(37-5)29(26)35/h10-15,21-23,31-35H,7-9H2,1-6H3",INCHI,na,na,29496,bmse010191,1
"InChI=1S/C30H38O9/c1-7-21(31)16-10-19(28(34)24(12-16)36-4)20-11-17(22(32)8-2)15-27(38-6)30(20)39-26-14-18(23(33)9-3)13-25(37-5)29(26)35/h10-15,21-23,31-35H,7-9H2,1-6H3/t21-,22-,23+/m1/s1",INCHI,ALATIS,3.003,29496,bmse010191,1
"InChI=1/C11H16O6/c1-16-8-3-6(10(14)7(13)5-12)4-9(17-2)11(8)15/h3-4,7,10,12-15H,5H2,1-2H3",INCHI,na,na,29516,bmse010192,1
"InChI=1S/C11H16O6/c1-16-8-3-6(10(14)7(13)5-12)4-9(17-2)11(8)15/h3-4,7,10,12-15H,5H2,1-2H3/t7-,10+/m0/s1",INCHI,ALATIS,3.003,29516,bmse010192,1
"InChI=1/C21H28O4/c1-6-8-15-10-11-17(18(12-15)22-3)25-20-14-16(9-7-2)13-19(23-4)21(20)24-5/h10-14H,6-9H2,1-5H3",INCHI,na,na,29536,bmse010193,1
"InChI=1S/C21H28O4/c1-6-8-15-10-11-17(18(12-15)22-3)25-20-14-16(9-7-2)13-19(23-4)21(20)24-5/h10-14H,6-9H2,1-5H3",INCHI,ALATIS,3.003,29536,bmse010193,1
"InChI=1/C20H26O4/c1-5-7-14-9-10-16(17(11-14)22-3)24-19-13-15(8-6-2)12-18(23-4)20(19)21/h9-13,21H,5-8H2,1-4H3",INCHI,na,na,29556,bmse010194,1
"InChI=1S/C20H26O4/c1-5-7-14-9-10-16(17(11-14)22-3)24-19-13-15(8-6-2)12-18(23-4)20(19)21/h9-13,21H,5-8H2,1-4H3",INCHI,ALATIS,3.003,29556,bmse010194,1
"InChI=1/C22H28O5/c1-6-8-16-10-11-18(19(12-16)24-4)27-21-14-17(9-7-2)13-20(25-5)22(21)26-15(3)23/h10-14H,6-9H2,1-5H3",INCHI,na,na,29576,bmse010195,1
"InChI=1S/C22H28O5/c1-6-8-16-10-11-18(19(12-16)24-4)27-21-14-17(9-7-2)13-20(25-5)22(21)26-15(3)23/h10-14H,6-9H2,1-5H3",INCHI,ALATIS,3.003,29576,bmse010195,1
"InChI=1/C40H48O14/c1-12-31(49-21(4)41)26-15-29(38(52-24(7)44)34(17-26)46-9)30-16-27(32(13-2)50-22(5)42)18-35(47-10)39(30)54-37-20-28(33(14-3)51-23(6)43)19-36(48-11)40(37)53-25(8)45/h15-20,31-33H,12-14H2,1-11H3",INCHI,na,na,29596,bmse010196,1
"InChI=1S/C40H48O14/c1-12-31(49-21(4)41)26-15-29(38(52-24(7)44)34(17-26)46-9)30-16-27(32(13-2)50-22(5)42)18-35(47-10)39(30)54-37-20-28(33(14-3)51-23(6)43)19-36(48-11)40(37)53-25(8)45/h15-20,31-33H,12-14H2,1-11H3/t31-,32-,33+/m1/s1",INCHI,ALATIS,3.003,29596,bmse010196,1
"InChI=1/C11H16O4/c1-4-8(12)7-5-9(14-2)11(13)10(6-7)15-3/h5-6,8,12-13H,4H2,1-3H3",INCHI,na,na,29616,bmse010197,1
"InChI=1S/C11H16O4/c1-4-8(12)7-5-9(14-2)11(13)10(6-7)15-3/h5-6,8,12-13H,4H2,1-3H3/t8-/m0/s1",INCHI,ALATIS,3.003,29616,bmse010197,1
"InChI=1/C11H14O4/c1-7(12)11(13)8-4-5-9(14-2)10(6-8)15-3/h4-7,12H,1-3H3",INCHI,na,na,29636,bmse010198,1
"InChI=1S/C11H14O4/c1-7(12)11(13)8-4-5-9(14-2)10(6-8)15-3/h4-7,12H,1-3H3/t7-/m0/s1",INCHI,ALATIS,3.003,29636,bmse010198,1
"InChI=1/C15H20O6/c1-6-12(20-9(2)16)11-7-13(18-4)15(21-10(3)17)14(8-11)19-5/h7-8,12H,6H2,1-5H3",INCHI,na,na,29676,bmse010200,1
"InChI=1S/C15H20O6/c1-6-12(20-9(2)16)11-7-13(18-4)15(21-10(3)17)14(8-11)19-5/h7-8,12H,6H2,1-5H3/t12-/m0/s1",INCHI,ALATIS,3.003,29676,bmse010200,1
"InChI=1/C13H16O5/c1-8(18-9(2)14)13(15)10-5-6-11(16-3)12(7-10)17-4/h5-8H,1-4H3",INCHI,na,na,29696,bmse010201,1
"InChI=1S/C13H16O5/c1-8(18-9(2)14)13(15)10-5-6-11(16-3)12(7-10)17-4/h5-8H,1-4H3/t8-/m1/s1",INCHI,ALATIS,3.003,29696,bmse010201,1
"InChI=1/C14H20O5/c1-6-11(19-9(2)15)10-7-12(16-3)14(18-5)13(8-10)17-4/h7-8,11H,6H2,1-5H3",INCHI,na,na,29716,bmse010202,1
"InChI=1S/C14H20O5/c1-6-11(19-9(2)15)10-7-12(16-3)14(18-5)13(8-10)17-4/h7-8,11H,6H2,1-5H3/t11-/m1/s1",INCHI,ALATIS,3.003,29716,bmse010202,1
"InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3",INCHI,na,na,29736,bmse010203,1
"InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3",INCHI,ALATIS,3.003,29736,bmse010203,1
"InChI=1/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3",INCHI,na,na,29756,bmse010204,1
"InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3",INCHI,ALATIS,3.003,29756,bmse010204,1
"InChI=1/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/f/h10H",INCHI,na,na,29776,bmse010205,1
"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",INCHI,ALATIS,3.003,29776,bmse010205,1
"InChI=1/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)/f/h11H",INCHI,na,na,29796,bmse010206,1
"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",INCHI,ALATIS,3.003,29796,bmse010206,1
"InChI=1/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)/f/h10H",INCHI,na,na,29816,bmse010207,1
"InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)",INCHI,ALATIS,3.003,29816,bmse010207,1
"InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+/f/h11H",INCHI,na,na,29836,bmse010208,1
"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",INCHI,ALATIS,3.003,29836,bmse010208,1
"InChI=1/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+/f/h12H",INCHI,na,na,29870,bmse010210,1
"InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+",INCHI,ALATIS,3.003,29870,bmse010210,1
"InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+/f/h12H",INCHI,na,na,29890,bmse010211,1
"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",INCHI,ALATIS,3.003,29890,bmse010211,1
"InChI=1/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+/f/h11H",INCHI,na,na,29910,bmse010212,1
"InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+",INCHI,ALATIS,3.003,29910,bmse010212,1
"InChI=1/C17H20O6/c1-20-13-6-4-5-7-14(13)23-10-12(18)11-8-15(21-2)17(19)16(9-11)22-3/h4-9,12,18-19H,10H2,1-3H3",INCHI,na,na,29930,bmse010213,1
"InChI=1S/C17H20O6/c1-20-13-6-4-5-7-14(13)23-10-12(18)11-8-15(21-2)17(19)16(9-11)22-3/h4-9,12,18-19H,10H2,1-3H3/t12-/m1/s1",INCHI,ALATIS,3.003,29930,bmse010213,1
"InChI=1/C19H20O6/c1-12(20)13-5-7-15(8-6-13)25-11-16(21)14-9-17(22-2)19(24-4)18(10-14)23-3/h5-10H,11H2,1-4H3",INCHI,na,na,29950,bmse010214,1
"InChI=1S/C19H20O6/c1-12(20)13-5-7-15(8-6-13)25-11-16(21)14-9-17(22-2)19(24-4)18(10-14)23-3/h5-10H,11H2,1-4H3",INCHI,ALATIS,3.003,29950,bmse010214,1
"InChI=1/C20H22O7/c1-12(21)13-6-7-16(17(8-13)23-2)27-11-15(22)14-9-18(24-3)20(26-5)19(10-14)25-4/h6-10H,11H2,1-5H3",INCHI,na,na,29970,bmse010215,1
"InChI=1S/C20H22O7/c1-12(21)13-6-7-16(17(8-13)23-2)27-11-15(22)14-9-18(24-3)20(26-5)19(10-14)25-4/h6-10H,11H2,1-5H3",INCHI,ALATIS,3.003,29970,bmse010215,1
"InChI=1/C21H24O8/c1-12(22)13-7-18(26-4)21(19(8-13)27-5)29-11-15(23)14-9-16(24-2)20(28-6)17(10-14)25-3/h7-10H,11H2,1-6H3",INCHI,na,na,29990,bmse010216,1
"InChI=1S/C21H24O8/c1-12(22)13-7-18(26-4)21(19(8-13)27-5)29-11-15(23)14-9-16(24-2)20(28-6)17(10-14)25-3/h7-10H,11H2,1-6H3",INCHI,ALATIS,3.003,29990,bmse010216,1
"InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3",INCHI,na,na,30010,bmse010217,1
"InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3",INCHI,ALATIS,3.003,30010,bmse010217,1
"InChI=1/C9H12O3/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3",INCHI,na,na,30030,bmse010218,1
"InChI=1S/C9H12O3/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3",INCHI,ALATIS,3.003,30030,bmse010218,1
"InChI=1/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3",INCHI,na,na,30050,bmse010219,1
"InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3",INCHI,ALATIS,3.003,30050,bmse010219,1
"InChI=1/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3/b5-4+",INCHI,na,na,30090,bmse010221,1
"InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3/b5-4+",INCHI,ALATIS,3.003,30090,bmse010221,1
"InChI=1/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+",INCHI,na,na,30110,bmse010222,1
"InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+",INCHI,ALATIS,3.003,30110,bmse010222,1
"InChI=1/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3/b6-5+",INCHI,na,na,30130,bmse010223,1
"InChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3/b6-5+",INCHI,ALATIS,3.003,30130,bmse010223,1
"InChI=1/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+/f/h13H",INCHI,na,na,30150,bmse010224,1
"InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+",INCHI,ALATIS,3.003,30150,bmse010224,1
"InChI=1/C10H12O5/c1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11/h4-5,11H,1-3H3",INCHI,na,na,30170,bmse010225,1
"InChI=1S/C10H12O5/c1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11/h4-5,11H,1-3H3",INCHI,ALATIS,3.003,30170,bmse010225,1
"InChI=1/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3",INCHI,na,na,30190,bmse010226,1
"InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3",INCHI,ALATIS,3.003,30190,bmse010226,1
"InChI=1/C20H24O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h7-12,19,21H,5-6H2,1-4H3",INCHI,na,na,30210,bmse010227,1
"InChI=1S/C20H24O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h7-12,19,21H,5-6H2,1-4H3/t12-,19-/m0/s1",INCHI,ALATIS,3.003,30210,bmse010227,1
"InChI=1/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/b6-5+",INCHI,na,na,30230,bmse010228,1
"InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/b6-5+/t12-,19-/m0/s1",INCHI,ALATIS,3.003,30230,bmse010228,1
"InChI=1/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+",INCHI,na,na,30250,bmse010229,1
"InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+",INCHI,ALATIS,3.003,30250,bmse010229,1
"InChI=1/C10H12O4/c1-12-8-5-4-7(10(11)14-3)6-9(8)13-2/h4-6H,1-3H3",INCHI,na,na,30270,bmse010230,1
"InChI=1S/C10H12O4/c1-12-8-5-4-7(10(11)14-3)6-9(8)13-2/h4-6H,1-3H3",INCHI,ALATIS,3.003,30270,bmse010230,1
"InChI=1/C12H14O4/c1-14-10-6-4-9(8-11(10)15-2)5-7-12(13)16-3/h4-8H,1-3H3/b7-5+",INCHI,na,na,30290,bmse010231,1
"InChI=1S/C12H14O4/c1-14-10-6-4-9(8-11(10)15-2)5-7-12(13)16-3/h4-8H,1-3H3/b7-5+",INCHI,ALATIS,3.003,30290,bmse010231,1
"InChI=1/C18H18O6/c1-21-15-7-11(9-19)5-13(17(15)23-3)14-6-12(10-20)8-16(22-2)18(14)24-4/h5-10H,1-4H3",INCHI,na,na,30310,bmse010232,1
"InChI=1S/C18H18O6/c1-21-15-7-11(9-19)5-13(17(15)23-3)14-6-12(10-20)8-16(22-2)18(14)24-4/h5-10H,1-4H3",INCHI,ALATIS,3.003,30310,bmse010232,1
"InChI=1/C18H18O8/c1-23-13-7-9(17(19)20)5-11(15(13)25-3)12-6-10(18(21)22)8-14(24-2)16(12)26-4/h5-8H,1-4H3,(H,19,20)(H,21,22)/f/h19,21H",INCHI,na,na,30330,bmse010233,1
"InChI=1S/C18H18O8/c1-23-13-7-9(17(19)20)5-11(15(13)25-3)12-6-10(18(21)22)8-14(24-2)16(12)26-4/h5-8H,1-4H3,(H,19,20)(H,21,22)",INCHI,ALATIS,3.003,30330,bmse010233,1
"InChI=1/C21H26O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h8-13,20H,6-7H2,1-5H3",INCHI,na,na,30344,bmse010234,1
"InChI=1S/C21H26O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h8-13,20H,6-7H2,1-5H3/t13-,20-/m0/s1",INCHI,ALATIS,3.003,30344,bmse010234,1
"InChI=1/C23H26O9/c1-14(24)29-13-22(32-19-9-7-6-8-18(19)27-4)23(31-16(3)26)17-10-11-20(30-15(2)25)21(12-17)28-5/h6-12,22-23H,13H2,1-5H3",INCHI,na,na,30364,bmse010235,1
"InChI=1S/C23H26O9/c1-14(24)29-13-22(32-19-9-7-6-8-18(19)27-4)23(31-16(3)26)17-10-11-20(30-15(2)25)21(12-17)28-5/h6-12,22-23H,13H2,1-5H3/t22-,23-/m0/s1",INCHI,ALATIS,3.003,30364,bmse010235,1
"InChI=1/C33H34O12/c1-20(34)42-27-14-11-23(17-29(27)39-5)12-16-32(37)41-19-31(45-26-10-8-7-9-25(26)38-4)33(44-22(3)36)24-13-15-28(43-21(2)35)30(18-24)40-6/h7-18,31,33H,19H2,1-6H3/b16-12+",INCHI,na,na,30384,bmse010236,1
"InChI=1S/C33H34O12/c1-20(34)42-27-14-11-23(17-29(27)39-5)12-16-32(37)41-19-31(45-26-10-8-7-9-25(26)38-4)33(44-22(3)36)24-13-15-28(43-21(2)35)30(18-24)40-6/h7-18,31,33H,19H2,1-6H3/b16-12+/t31-,33+/m1/s1",INCHI,ALATIS,3.003,30384,bmse010236,1
"InChI=1/C33H34O12/c1-20(34)42-27-14-11-23(17-29(27)39-5)12-16-32(37)41-19-31(45-26-10-8-7-9-25(26)38-4)33(44-22(3)36)24-13-15-28(43-21(2)35)30(18-24)40-6/h7-18,31,33H,19H2,1-6H3/b16-12+",INCHI,na,na,30404,bmse010237,1
"InChI=1S/C33H34O12/c1-20(34)42-27-14-11-23(17-29(27)39-5)12-16-32(37)41-19-31(45-26-10-8-7-9-25(26)38-4)33(44-22(3)36)24-13-15-28(43-21(2)35)30(18-24)40-6/h7-18,31,33H,19H2,1-6H3/b16-12+/t31-,33+/m1/s1",INCHI,ALATIS,3.003,30404,bmse010237,1
"InChI=1/C21H22O8/c1-12(23)14-5-7-16(8-6-14)29-19(11-22)20(25)15-9-17(26-3)21(28-13(2)24)18(10-15)27-4/h5-10,19,22H,11H2,1-4H3",INCHI,na,na,30484,bmse010241,1
"InChI=1S/C21H22O8/c1-12(23)14-5-7-16(8-6-14)29-19(11-22)20(25)15-9-17(26-3)21(28-13(2)24)18(10-15)27-4/h5-10,19,22H,11H2,1-4H3/t19-/m0/s1",INCHI,ALATIS,3.003,30484,bmse010241,1
"InChI=1/C22H24O9/c1-12(24)14-6-7-16(17(8-14)27-3)31-20(11-23)21(26)15-9-18(28-4)22(30-13(2)25)19(10-15)29-5/h6-10,20,23H,11H2,1-5H3",INCHI,na,na,30504,bmse010242,1
"InChI=1S/C22H24O9/c1-12(24)14-6-7-16(17(8-14)27-3)31-20(11-23)21(26)15-9-18(28-4)22(30-13(2)25)19(10-15)29-5/h6-10,20,23H,11H2,1-5H3/t20-/m0/s1",INCHI,ALATIS,3.003,30504,bmse010242,1
"InChI=1/C32H32O11/c1-20(33)40-25-14-10-23(11-15-25)12-17-31(36)39-19-30(43-27-9-7-6-8-26(27)37-4)32(42-22(3)35)24-13-16-28(41-21(2)34)29(18-24)38-5/h6-18,30,32H,19H2,1-5H3/b17-12+",INCHI,na,na,30524,bmse010243,1
"InChI=1S/C32H32O11/c1-20(33)40-25-14-10-23(11-15-25)12-17-31(36)39-19-30(43-27-9-7-6-8-26(27)37-4)32(42-22(3)35)24-13-16-28(41-21(2)34)29(18-24)38-5/h6-18,30,32H,19H2,1-5H3/b17-12+/t30-,32+/m1/s1",INCHI,ALATIS,3.003,30524,bmse010243,1
"InChI=1/C32H32O11/c1-20(33)40-25-14-10-23(11-15-25)12-17-31(36)39-19-30(43-27-9-7-6-8-26(27)37-4)32(42-22(3)35)24-13-16-28(41-21(2)34)29(18-24)38-5/h6-18,30,32H,19H2,1-5H3/b17-12+",INCHI,na,na,30544,bmse010244,1
"InChI=1S/C32H32O11/c1-20(33)40-25-14-10-23(11-15-25)12-17-31(36)39-19-30(43-27-9-7-6-8-26(27)37-4)32(42-22(3)35)24-13-16-28(41-21(2)34)29(18-24)38-5/h6-18,30,32H,19H2,1-5H3/b17-12+/t30-,32+/m1/s1",INCHI,ALATIS,3.003,30544,bmse010244,1
"InChI=1S/C31H32O10/c1-20(32)38-19-29(41-26-9-7-6-8-25(26)35-3)31(23-13-16-27(39-21(2)33)28(18-23)36-4)40-24-14-10-22(11-15-24)12-17-30(34)37-5/h6-18,29,31H,19H2,1-5H3/b17-12+",INCHI,na,na,30584,bmse010246,1
"InChI=1S/C31H32O10/c1-20(32)38-19-29(41-26-9-7-6-8-25(26)35-3)31(23-13-16-27(39-21(2)33)28(18-23)36-4)40-24-14-10-22(11-15-24)12-17-30(34)37-5/h6-18,29,31H,19H2,1-5H3/b17-12+/t29-,31-/m0/s1",INCHI,ALATIS,3.003,30584,bmse010246,1
"InChI=1/C31H32O10/c1-20(32)38-19-29(41-26-9-7-6-8-25(26)35-3)31(23-13-16-27(39-21(2)33)28(18-23)36-4)40-24-14-10-22(11-15-24)12-17-30(34)37-5/h6-18,29,31H,19H2,1-5H3/b17-12+",INCHI,na,na,30604,bmse010247,1
"InChI=1S/C31H32O10/c1-20(32)38-19-29(41-26-9-7-6-8-25(26)35-3)31(23-13-16-27(39-21(2)33)28(18-23)36-4)40-24-14-10-22(11-15-24)12-17-30(34)37-5/h6-18,29,31H,19H2,1-5H3/b17-12+/t29-,31-/m0/s1",INCHI,ALATIS,3.003,30604,bmse010247,1
"InChI=1/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+",INCHI,na,na,30624,bmse010248,1
"InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+",INCHI,ALATIS,3.003,30624,bmse010248,1
"InChI=1/C20H26O8/c1-11(22)12-5-6-14(15(7-12)25-2)28-18(10-21)19(23)13-8-16(26-3)20(24)17(9-13)27-4/h5-9,11,18-19,21-24H,10H2,1-4H3",INCHI,na,na,30644,bmse010249,1
"InChI=1S/C20H26O8/c1-11(22)12-5-6-14(15(7-12)25-2)28-18(10-21)19(23)13-8-16(26-3)20(24)17(9-13)27-4/h5-9,11,18-19,21-24H,10H2,1-4H3/t11-,18+,19+/m1/s1",INCHI,ALATIS,3.003,30644,bmse010249,1
"InChI=1/C21H28O9/c1-11(23)12-6-16(28-4)21(17(7-12)29-5)30-18(10-22)19(24)13-8-14(26-2)20(25)15(9-13)27-3/h6-9,11,18-19,22-25H,10H2,1-5H3",INCHI,na,na,30664,bmse010250,1
"InChI=1S/C21H28O9/c1-11(23)12-6-16(28-4)21(17(7-12)29-5)30-18(10-22)19(24)13-8-14(26-2)20(25)15(9-13)27-3/h6-9,11,18-19,22-25H,10H2,1-5H3/t11-,18-,19-/m1/s1",INCHI,ALATIS,3.003,30664,bmse010250,1
"InChI=1/C18H22O7/c1-22-12-6-4-5-7-13(12)25-16(10-19)17(20)11-8-14(23-2)18(21)15(9-11)24-3/h4-9,16-17,19-21H,10H2,1-3H3",INCHI,na,na,30684,bmse010251,1
"InChI=1S/C18H22O7/c1-22-12-6-4-5-7-13(12)25-16(10-19)17(20)11-8-14(23-2)18(21)15(9-11)24-3/h4-9,16-17,19-21H,10H2,1-3H3/t16-,17-/m0/s1",INCHI,ALATIS,3.003,30684,bmse010251,1
"InChI=1/C19H24O7/c1-11(21)12-4-6-14(7-5-12)26-17(10-20)18(22)13-8-15(24-2)19(23)16(9-13)25-3/h4-9,11,17-18,20-23H,10H2,1-3H3",INCHI,na,na,30704,bmse010252,1
"InChI=1S/C19H24O7/c1-11(21)12-4-6-14(7-5-12)26-17(10-20)18(22)13-8-15(24-2)19(23)16(9-13)25-3/h4-9,11,17-18,20-23H,10H2,1-3H3/t11-,17-,18-/m0/s1",INCHI,ALATIS,3.003,30704,bmse010252,1
"InChI=1/C20H22O8/c1-12(22)27-20-16(25-3)9-13(10-17(20)26-4)19(23)18(11-21)28-15-8-6-5-7-14(15)24-2/h5-10,18,21H,11H2,1-4H3",INCHI,na,na,30724,bmse010253,1
"InChI=1S/C20H22O8/c1-12(22)27-20-16(25-3)9-13(10-17(20)26-4)19(23)18(11-21)28-15-8-6-5-7-14(15)24-2/h5-10,18,21H,11H2,1-4H3/t18-/m0/s1",INCHI,ALATIS,3.003,30724,bmse010253,1
InChI=1/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,INCHI,na,na,30744,bmse010254,1
InChI=1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,INCHI,ALATIS,3.003,30744,bmse010254,1
"InChI=1/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3",INCHI,na,na,30764,bmse010255,1
"InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3",INCHI,ALATIS,3.003,30764,bmse010255,1
"InChI=1/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+",INCHI,na,na,30784,bmse010256,1
"InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+",INCHI,ALATIS,3.003,30784,bmse010256,1
InChI=1/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+,INCHI,na,na,30804,bmse010257,1
InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+,INCHI,ALATIS,3.003,30804,bmse010257,1
"InChI=1/C28H34O12/c1-15(37-17(3)30)20-9-10-22(23(11-20)33-6)40-26(14-36-16(2)29)27(38-18(4)31)21-12-24(34-7)28(39-19(5)32)25(13-21)35-8/h9-13,15,26-27H,14H2,1-8H3",INCHI,na,na,30824,bmse010258,1
"InChI=1S/C20H18O8/c1-27-17-9-11(3-5-15(17)21)7-13(19(23)24)14(20(25)26)8-12-4-6-16(22)18(10-12)28-2/h3-10,21-22H,1-2H3,(H,23,24)(H,25,26)/b13-7-,14-8-",INCHI,ALATIS,3.003,31520,bmse010300,1
"InChI=1S/C28H34O12/c1-15(37-17(3)30)20-9-10-22(23(11-20)33-6)40-26(14-36-16(2)29)27(38-18(4)31)21-12-24(34-7)28(39-19(5)32)25(13-21)35-8/h9-13,15,26-27H,14H2,1-8H3/t15-,26-,27-/m0/s1",INCHI,ALATIS,3.003,30824,bmse010258,1
"InChI=1/C29H36O13/c1-15(39-17(3)31)20-10-22(34-6)29(23(11-20)35-7)42-26(14-38-16(2)30)27(40-18(4)32)21-12-24(36-8)28(41-19(5)33)25(13-21)37-9/h10-13,15,26-27H,14H2,1-9H3",INCHI,na,na,30844,bmse010259,1
"InChI=1S/C29H36O13/c1-15(39-17(3)31)20-10-22(34-6)29(23(11-20)35-7)42-26(14-38-16(2)30)27(40-18(4)32)21-12-24(36-8)28(41-19(5)33)25(13-21)37-9/h10-13,15,26-27H,14H2,1-9H3/t15-,26+,27+/m0/s1",INCHI,ALATIS,3.003,30844,bmse010259,1
"InChI=1/C24H28O10/c1-14(25)31-13-22(34-19-10-8-7-9-18(19)28-4)23(32-15(2)26)17-11-20(29-5)24(33-16(3)27)21(12-17)30-6/h7-12,22-23H,13H2,1-6H3",INCHI,na,na,30864,bmse010260,1
"InChI=1S/C24H28O10/c1-14(25)31-13-22(34-19-10-8-7-9-18(19)28-4)23(32-15(2)26)17-11-20(29-5)24(33-16(3)27)21(12-17)30-6/h7-12,22-23H,13H2,1-6H3/t22-,23-/m0/s1",INCHI,ALATIS,3.003,30864,bmse010260,1
"InChI=1/C33H34O12/c1-20(34)41-19-31(44-26-10-8-7-9-25(26)38-4)33(24-13-15-28(43-22(3)36)30(18-24)40-6)45-32(37)16-12-23-11-14-27(42-21(2)35)29(17-23)39-5/h7-18,31,33H,19H2,1-6H3/b16-12+",INCHI,na,na,30884,bmse010261,1
"InChI=1S/C33H34O12/c1-20(34)41-19-31(44-26-10-8-7-9-25(26)38-4)33(24-13-15-28(43-22(3)36)30(18-24)40-6)45-32(37)16-12-23-11-14-27(42-21(2)35)29(17-23)39-5/h7-18,31,33H,19H2,1-6H3/b16-12+/t31-,33-/m0/s1",INCHI,ALATIS,3.003,30884,bmse010261,1
"InChI=1/C33H34O12/c1-20(34)41-19-31(44-26-10-8-7-9-25(26)38-4)33(24-13-15-28(43-22(3)36)30(18-24)40-6)45-32(37)16-12-23-11-14-27(42-21(2)35)29(17-23)39-5/h7-18,31,33H,19H2,1-6H3/b16-12+",INCHI,na,na,30898,bmse010262,1
"InChI=1S/C33H34O12/c1-20(34)41-19-31(44-26-10-8-7-9-25(26)38-4)33(24-13-15-28(43-22(3)36)30(18-24)40-6)45-32(37)16-12-23-11-14-27(42-21(2)35)29(17-23)39-5/h7-18,31,33H,19H2,1-6H3/b16-12+/t31-,33-/m0/s1",INCHI,ALATIS,3.003,30898,bmse010262,1
"InChI=1/C30H28O10/c1-19(31)38-23-13-9-21(10-14-23)11-16-29(33)37-18-28(40-25-8-6-5-7-24(25)35-3)30(34)22-12-15-26(39-20(2)32)27(17-22)36-4/h5-17,28H,18H2,1-4H3/b16-11+",INCHI,na,na,30912,bmse010263,1
"InChI=1S/C30H28O10/c1-19(31)38-23-13-9-21(10-14-23)11-16-29(33)37-18-28(40-25-8-6-5-7-24(25)35-3)30(34)22-12-15-26(39-20(2)32)27(17-22)36-4/h5-17,28H,18H2,1-4H3/b16-11+/t28-/m1/s1",INCHI,ALATIS,3.003,30912,bmse010263,1
"InChI=1/C31H30O11/c1-19(32)40-25-13-10-21(16-27(25)37-4)11-15-30(34)39-18-29(42-24-9-7-6-8-23(24)36-3)31(35)22-12-14-26(41-20(2)33)28(17-22)38-5/h6-17,29H,18H2,1-5H3/b15-11+",INCHI,na,na,30926,bmse010264,1
"InChI=1S/C31H30O11/c1-19(32)40-25-13-10-21(16-27(25)37-4)11-15-30(34)39-18-29(42-24-9-7-6-8-23(24)36-3)31(35)22-12-14-26(41-20(2)33)28(17-22)38-5/h6-17,29H,18H2,1-5H3/b15-11+/t29-/m1/s1",INCHI,ALATIS,3.003,30926,bmse010264,1
"InChI=1/C30H30O10/c1-19(31)38-23-13-9-21(10-14-23)11-16-29(33)37-18-28(40-25-8-6-5-7-24(25)35-3)30(34)22-12-15-26(39-20(2)32)27(17-22)36-4/h5-17,28,30,34H,18H2,1-4H3/b16-11+",INCHI,na,na,30940,bmse010265,1
"InChI=1S/C30H30O10/c1-19(31)38-23-13-9-21(10-14-23)11-16-29(33)37-18-28(40-25-8-6-5-7-24(25)35-3)30(34)22-12-15-26(39-20(2)32)27(17-22)36-4/h5-17,28,30,34H,18H2,1-4H3/b16-11+/t28-,30+/m1/s1",INCHI,ALATIS,3.003,30940,bmse010265,1
"InChI=1/C30H30O10/c1-19(31)38-23-13-9-21(10-14-23)11-16-29(33)37-18-28(40-25-8-6-5-7-24(25)35-3)30(34)22-12-15-26(39-20(2)32)27(17-22)36-4/h5-17,28,30,34H,18H2,1-4H3/b16-11+",INCHI,na,na,30954,bmse010266,1
"InChI=1S/C30H30O10/c1-19(31)38-23-13-9-21(10-14-23)11-16-29(33)37-18-28(40-25-8-6-5-7-24(25)35-3)30(34)22-12-15-26(39-20(2)32)27(17-22)36-4/h5-17,28,30,34H,18H2,1-4H3/b16-11+/t28-,30+/m1/s1",INCHI,ALATIS,3.003,30954,bmse010266,1
"InChI=1/C31H32O11/c1-19(32)40-25-13-10-21(16-27(25)37-4)11-15-30(34)39-18-29(42-24-9-7-6-8-23(24)36-3)31(35)22-12-14-26(41-20(2)33)28(17-22)38-5/h6-17,29,31,35H,18H2,1-5H3/b15-11+",INCHI,na,na,30968,bmse010267,1
"InChI=1S/C31H32O11/c1-19(32)40-25-13-10-21(16-27(25)37-4)11-15-30(34)39-18-29(42-24-9-7-6-8-23(24)36-3)31(35)22-12-14-26(41-20(2)33)28(17-22)38-5/h6-17,29,31,35H,18H2,1-5H3/b15-11+/t29-,31+/m1/s1",INCHI,ALATIS,3.003,30968,bmse010267,1
"InChI=1/C31H32O11/c1-19(32)40-25-13-10-21(16-27(25)37-4)11-15-30(34)39-18-29(42-24-9-7-6-8-23(24)36-3)31(35)22-12-14-26(41-20(2)33)28(17-22)38-5/h6-17,29,31,35H,18H2,1-5H3/b15-11+",INCHI,na,na,30982,bmse010268,1
"InChI=1S/C31H32O11/c1-19(32)40-25-13-10-21(16-27(25)37-4)11-15-30(34)39-18-29(42-24-9-7-6-8-23(24)36-3)31(35)22-12-14-26(41-20(2)33)28(17-22)38-5/h6-17,29,31,35H,18H2,1-5H3/b15-11+/t29-,31+/m1/s1",INCHI,ALATIS,3.003,30982,bmse010268,1
"InChI=1/C26H26O8/c1-31-21-5-3-4-6-22(21)34-24(26(30)18-10-13-20(28)23(15-18)32-2)16-33-25(29)14-9-17-7-11-19(27)12-8-17/h3-15,24,26-28,30H,16H2,1-2H3/b14-9+",INCHI,na,na,30996,bmse010269,1
"InChI=1S/C26H26O8/c1-31-21-5-3-4-6-22(21)34-24(26(30)18-10-13-20(28)23(15-18)32-2)16-33-25(29)14-9-17-7-11-19(27)12-8-17/h3-15,24,26-28,30H,16H2,1-2H3/b14-9+/t24-,26+/m1/s1",INCHI,ALATIS,3.003,30996,bmse010269,1
"InChI=1/C26H26O8/c1-31-21-5-3-4-6-22(21)34-24(26(30)18-10-13-20(28)23(15-18)32-2)16-33-25(29)14-9-17-7-11-19(27)12-8-17/h3-15,24,26-28,30H,16H2,1-2H3/b14-9+",INCHI,na,na,31010,bmse010270,1
"InChI=1S/C26H26O8/c1-31-21-5-3-4-6-22(21)34-24(26(30)18-10-13-20(28)23(15-18)32-2)16-33-25(29)14-9-17-7-11-19(27)12-8-17/h3-15,24,26-28,30H,16H2,1-2H3/b14-9+/t24-,26+/m1/s1",INCHI,ALATIS,3.003,31010,bmse010270,1
"InChI=1/C32H32O11/c1-20(33)40-25-14-10-23(11-15-25)12-17-31(36)39-19-30(43-27-9-7-6-8-26(27)37-4)32(42-22(3)35)24-13-16-28(41-21(2)34)29(18-24)38-5/h6-18,30,32H,19H2,1-5H3/b17-12+",INCHI,na,na,31052,bmse010273,1
"InChI=1S/C32H32O11/c1-20(33)40-25-14-10-23(11-15-25)12-17-31(36)39-19-30(43-27-9-7-6-8-26(27)37-4)32(42-22(3)35)24-13-16-28(41-21(2)34)29(18-24)38-5/h6-18,30,32H,19H2,1-5H3/b17-12+/t30-,32+/m1/s1",INCHI,ALATIS,3.003,31052,bmse010273,1
"InChI=1/C32H32O11/c1-20(33)40-25-14-10-23(11-15-25)12-17-31(36)39-19-30(43-27-9-7-6-8-26(27)37-4)32(42-22(3)35)24-13-16-28(41-21(2)34)29(18-24)38-5/h6-18,30,32H,19H2,1-5H3/b17-12+",INCHI,na,na,31066,bmse010274,1
"InChI=1S/C32H32O11/c1-20(33)40-25-14-10-23(11-15-25)12-17-31(36)39-19-30(43-27-9-7-6-8-26(27)37-4)32(42-22(3)35)24-13-16-28(41-21(2)34)29(18-24)38-5/h6-18,30,32H,19H2,1-5H3/b17-12+/t30-,32+/m1/s1",INCHI,ALATIS,3.003,31066,bmse010274,1
"InChI=1/C33H34O12/c1-20(34)42-27-14-11-23(17-29(27)39-5)12-16-32(37)41-19-31(45-26-10-8-7-9-25(26)38-4)33(44-22(3)36)24-13-15-28(43-21(2)35)30(18-24)40-6/h7-18,31,33H,19H2,1-6H3/b16-12+",INCHI,na,na,31080,bmse010275,1
"InChI=1S/C33H34O12/c1-20(34)42-27-14-11-23(17-29(27)39-5)12-16-32(37)41-19-31(45-26-10-8-7-9-25(26)38-4)33(44-22(3)36)24-13-15-28(43-21(2)35)30(18-24)40-6/h7-18,31,33H,19H2,1-6H3/b16-12+/t31-,33+/m1/s1",INCHI,ALATIS,3.003,31080,bmse010275,1
"InChI=1/C33H34O12/c1-20(34)42-27-14-11-23(17-29(27)39-5)12-16-32(37)41-19-31(45-26-10-8-7-9-25(26)38-4)33(44-22(3)36)24-13-15-28(43-21(2)35)30(18-24)40-6/h7-18,31,33H,19H2,1-6H3/b16-12+",INCHI,na,na,31094,bmse010276,1
"InChI=1S/C33H34O12/c1-20(34)42-27-14-11-23(17-29(27)39-5)12-16-32(37)41-19-31(45-26-10-8-7-9-25(26)38-4)33(44-22(3)36)24-13-15-28(43-21(2)35)30(18-24)40-6/h7-18,31,33H,19H2,1-6H3/b16-12+/t31-,33+/m1/s1",INCHI,ALATIS,3.003,31094,bmse010276,1
"InChI=1/C32H32O11/c1-20(33)39-19-30(42-27-9-7-6-8-26(27)37-4)32(41-22(3)35)24-13-16-28(29(18-24)38-5)43-31(36)17-12-23-10-14-25(15-11-23)40-21(2)34/h6-18,30,32H,19H2,1-5H3/b17-12+",INCHI,na,na,31108,bmse010277,1
"InChI=1S/C32H32O11/c1-20(33)39-19-30(42-27-9-7-6-8-26(27)37-4)32(41-22(3)35)24-13-16-28(29(18-24)38-5)43-31(36)17-12-23-10-14-25(15-11-23)40-21(2)34/h6-18,30,32H,19H2,1-5H3/b17-12+/t30-,32-/m0/s1",INCHI,ALATIS,3.003,31108,bmse010277,1
"InChI=1/C32H32O11/c1-20(33)39-19-30(42-27-9-7-6-8-26(27)37-4)32(41-22(3)35)24-13-16-28(29(18-24)38-5)43-31(36)17-12-23-10-14-25(15-11-23)40-21(2)34/h6-18,30,32H,19H2,1-5H3/b17-12+",INCHI,na,na,31122,bmse010278,1
"InChI=1S/C32H32O11/c1-20(33)39-19-30(42-27-9-7-6-8-26(27)37-4)32(41-22(3)35)24-13-16-28(29(18-24)38-5)43-31(36)17-12-23-10-14-25(15-11-23)40-21(2)34/h6-18,30,32H,19H2,1-5H3/b17-12+/t30-,32-/m0/s1",INCHI,ALATIS,3.003,31122,bmse010278,1
"InChI=1/C18H18O6/c1-12(19)24-17-9-8-13(10-18(17)22-3)14(20)11-23-16-7-5-4-6-15(16)21-2/h4-10H,11H2,1-3H3",INCHI,na,na,31164,bmse010281,1
"InChI=1S/C18H18O6/c1-12(19)24-17-9-8-13(10-18(17)22-3)14(20)11-23-16-7-5-4-6-15(16)21-2/h4-10H,11H2,1-3H3",INCHI,ALATIS,3.003,31164,bmse010281,1
"InChI=1/C19H20O7/c1-12(21)25-16-9-8-13(10-17(16)24-3)19(22)18(11-20)26-15-7-5-4-6-14(15)23-2/h4-10,18,20H,11H2,1-3H3",INCHI,na,na,31178,bmse010282,1
"InChI=1S/C19H20O7/c1-12(21)25-16-9-8-13(10-17(16)24-3)19(22)18(11-20)26-15-7-5-4-6-14(15)23-2/h4-10,18,20H,11H2,1-3H3/t18-/m0/s1",INCHI,ALATIS,3.003,31178,bmse010282,1
"InChI=1/C21H24O8/c1-13(22)27-12-20(29-18-8-6-5-7-17(18)25-3)21(28-14(2)23)15-9-10-16(24)19(11-15)26-4/h5-11,20-21,24H,12H2,1-4H3",INCHI,na,na,31192,bmse010283,1
"InChI=1S/C21H24O8/c1-13(22)27-12-20(29-18-8-6-5-7-17(18)25-3)21(28-14(2)23)15-9-10-16(24)19(11-15)26-4/h5-11,20-21,24H,12H2,1-4H3/t20-,21-/m0/s1",INCHI,ALATIS,3.003,31192,bmse010283,1
"InChI=1/C21H24O8/c1-13(22)27-12-20(29-18-8-6-5-7-17(18)25-3)21(28-14(2)23)15-9-10-16(24)19(11-15)26-4/h5-11,20-21,24H,12H2,1-4H3",INCHI,na,na,31206,bmse010284,1
"InChI=1S/C21H24O8/c1-13(22)27-12-20(29-18-8-6-5-7-17(18)25-3)21(28-14(2)23)15-9-10-16(24)19(11-15)26-4/h5-11,20-21,24H,12H2,1-4H3/t20-,21-/m0/s1",INCHI,ALATIS,3.003,31206,bmse010284,1
"InChI=1/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+",INCHI,na,na,31240,bmse010286,1
"InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+",INCHI,ALATIS,3.003,31240,bmse010286,1
"InChI=1/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+",INCHI,na,na,31260,bmse010287,1
"InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+",INCHI,ALATIS,3.003,31260,bmse010287,1
"InChI=1/C26H28O9/c1-15(27)32-10-6-7-18-11-20-21(14-33-16(2)28)25(35-26(20)24(12-18)31-5)19-8-9-22(34-17(3)29)23(13-19)30-4/h6-9,11-13,21,25H,10,14H2,1-5H3/b7-6+",INCHI,na,na,31280,bmse010288,1
"InChI=1S/C26H28O9/c1-15(27)32-10-6-7-18-11-20-21(14-33-16(2)28)25(35-26(20)24(12-18)31-5)19-8-9-22(34-17(3)29)23(13-19)30-4/h6-9,11-13,21,25H,10,14H2,1-5H3/b7-6+/t21-,25+/m0/s1",INCHI,ALATIS,3.003,31280,bmse010288,1
"InChI=1/C24H26O8/c1-5-30-20(26)10-7-14-11-16-21(24(27)31-6-2)22(32-23(16)19(12-14)29-4)15-8-9-17(25)18(13-15)28-3/h7-13,21-22,25H,5-6H2,1-4H3/b10-7+",INCHI,na,na,31300,bmse010289,1
"InChI=1S/C24H26O8/c1-5-30-20(26)10-7-14-11-16-21(24(27)31-6-2)22(32-23(16)19(12-14)29-4)15-8-9-17(25)18(13-15)28-3/h7-13,21-22,25H,5-6H2,1-4H3/b10-7+/t21-,22+/m0/s1",INCHI,ALATIS,3.003,31300,bmse010289,1
"InChI=1/C19H18O5/c1-23-18-13-15(6-10-17(18)21)3-2-12-24-19(22)11-7-14-4-8-16(20)9-5-14/h2-11,13,20-21H,12H2,1H3/b3-2+,11-7+",INCHI,na,na,31340,bmse010291,1
"InChI=1S/C19H18O5/c1-23-18-13-15(6-10-17(18)21)3-2-12-24-19(22)11-7-14-4-8-16(20)9-5-14/h2-11,13,20-21H,12H2,1H3/b3-2+,11-7+",INCHI,ALATIS,3.003,31340,bmse010291,1
"InChI=1/C28H32O11/c1-17(29)35-13-7-8-21-9-11-24(25(14-21)33-5)39-27(16-36-18(2)30)28(38-20(4)32)22-10-12-23(37-19(3)31)26(15-22)34-6/h7-12,14-15,27-28H,13,16H2,1-6H3/b8-7+",INCHI,na,na,31360,bmse010292,1
"InChI=1S/C28H32O11/c1-17(29)35-13-7-8-21-9-11-24(25(14-21)33-5)39-27(16-36-18(2)30)28(38-20(4)32)22-10-12-23(37-19(3)31)26(15-22)34-6/h7-12,14-15,27-28H,13,16H2,1-6H3/b8-7+/t27-,28-/m0/s1",INCHI,ALATIS,3.003,31360,bmse010292,1
"InChI=1/C28H32O11/c1-17(29)35-13-7-8-21-9-11-24(25(14-21)33-5)39-27(16-36-18(2)30)28(38-20(4)32)22-10-12-23(37-19(3)31)26(15-22)34-6/h7-12,14-15,27-28H,13,16H2,1-6H3/b8-7+",INCHI,na,na,31380,bmse010293,1
"InChI=1S/C28H32O11/c1-17(29)35-13-7-8-21-9-11-24(25(14-21)33-5)39-27(16-36-18(2)30)28(38-20(4)32)22-10-12-23(37-19(3)31)26(15-22)34-6/h7-12,14-15,27-28H,13,16H2,1-6H3/b8-7+/t27-,28-/m0/s1",INCHI,ALATIS,3.003,31380,bmse010293,1
"InChI=1/C30H34O9/c1-35-26-18-22(10-11-23(26)34)30(39-25-13-9-21(7-5-15-32)17-28(25)37-3)29(19-33)38-24-12-8-20(6-4-14-31)16-27(24)36-2/h4-13,16-18,29-34H,14-15,19H2,1-3H3/b6-4+,7-5+/t29-,30+/m0/s1",INCHI,na,na,31400,bmse010294,1
"InChI=1S/C30H34O9/c1-35-26-18-22(10-11-23(26)34)30(39-25-13-9-21(7-5-15-32)17-28(25)37-3)29(19-33)38-24-12-8-20(6-4-14-31)16-27(24)36-2/h4-13,16-18,29-34H,14-15,19H2,1-3H3/b6-4+,7-5+/t29-,30+/m0/s1",INCHI,ALATIS,3.003,31400,bmse010294,1
"InChI=1/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/b6-3+/f/h22,24H",INCHI,na,na,31440,bmse010296,1
"InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/b6-3+/t17-,18+/m0/s1",INCHI,ALATIS,3.003,31440,bmse010296,1
"InChI=1/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3",INCHI,na,na,31460,bmse010297,1
"InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19-,20-/m1/s1",INCHI,ALATIS,3.003,31460,bmse010297,1
"InChI=1/C38H42O13/c1-24(39)46-18-8-10-28-12-15-32(34(20-28)43-5)50-37(23-48-26(3)41)38(30-14-17-31(49-27(4)42)36(22-30)45-7)51-33-16-13-29(21-35(33)44-6)11-9-19-47-25(2)40/h8-17,20-22,37-38H,18-19,23H2,1-7H3/b10-8+,11-9+/t37-,38+/m0/s1",INCHI,na,na,31480,bmse010298,1
"InChI=1S/C38H42O13/c1-24(39)46-18-8-10-28-12-15-32(34(20-28)43-5)50-37(23-48-26(3)41)38(30-14-17-31(49-27(4)42)36(22-30)45-7)51-33-16-13-29(21-35(33)44-6)11-9-19-47-25(2)40/h8-17,20-22,37-38H,18-19,23H2,1-7H3/b10-8+,11-9+/t37-,38+/m0/s1",INCHI,ALATIS,3.003,31480,bmse010298,1
"InChI=1/C20H18O8/c1-27-17-9-11(3-5-15(17)21)7-13(19(23)24)14(20(25)26)8-12-4-6-16(22)18(10-12)28-2/h3-10,21-22H,1-2H3,(H,23,24)(H,25,26)/b13-7+,14-8+/f/h23,25H",INCHI,na,na,31520,bmse010300,1
"InChI=1/C21H20O8/c1-27-18-10-12(4-6-16(18)22)8-14(20(24)25)15(21(26)29-3)9-13-5-7-17(23)19(11-13)28-2/h4-11,22-23H,1-3H3,(H,24,25)/b14-8+,15-9+/f/h24H",INCHI,na,na,31537,bmse010301,1
"InChI=1S/C21H20O8/c1-27-18-10-12(4-6-16(18)22)8-14(20(24)25)15(21(26)29-3)9-13-5-7-17(23)19(11-13)28-2/h4-11,22-23H,1-3H3,(H,24,25)/b14-8-,15-9-",INCHI,ALATIS,3.003,31537,bmse010301,1
"InChI=1/C22H22O8/c1-27-17-8-11(5-6-15(17)23)19-13-10-16(24)18(28-2)9-12(13)7-14(21(25)29-3)20(19)22(26)30-4/h5-10,19-20,23-24H,1-4H3/t19-,20-/m0/s1",INCHI,na,na,31551,bmse010302,1
"InChI=1S/C22H22O8/c1-27-17-8-11(5-6-15(17)23)19-13-10-16(24)18(28-2)9-12(13)7-14(21(25)29-3)20(19)22(26)30-4/h5-10,19-20,23-24H,1-4H3/t19-,20-/m0/s1",INCHI,ALATIS,3.003,31551,bmse010302,1
"InChI=1/C20H18O8/c1-27-15-6-9(3-4-13(15)21)17-11-8-14(22)16(28-2)7-10(11)5-12(19(23)24)18(17)20(25)26/h3-8,17-18,21-22H,1-2H3,(H,23,24)(H,25,26)/t17-,18-/m0/s1/f/h23,25H",INCHI,na,na,31571,bmse010303,1
"InChI=1S/C20H18O8/c1-27-15-6-9(3-4-13(15)21)17-11-8-14(22)16(28-2)7-10(11)5-12(19(23)24)18(17)20(25)26/h3-8,17-18,21-22H,1-2H3,(H,23,24)(H,25,26)/t17-,18-/m0/s1",INCHI,ALATIS,3.003,31571,bmse010303,1
"InChI=1/C16H14O6/c1-20-13-5-10(8-17)3-4-12(13)22-15-7-11(9-18)6-14(21-2)16(15)19/h3-9,19H,1-2H3",INCHI,na,na,31588,bmse010304,1
"InChI=1S/C16H14O6/c1-20-13-5-10(8-17)3-4-12(13)22-15-7-11(9-18)6-14(21-2)16(15)19/h3-9,19H,1-2H3",INCHI,ALATIS,3.003,31588,bmse010304,1
"InChI=1/C20H18O8/c1-26-16-10-13(3-6-14(16)21)11-18(20(24)25)28-15-7-4-12(5-8-19(22)23)9-17(15)27-2/h3-11,21H,1-2H3,(H,22,23)(H,24,25)/b8-5+,18-11-/f/h22,24H",INCHI,na,na,31608,bmse010305,1
"InChI=1S/C20H18O8/c1-26-16-10-13(3-6-14(16)21)11-18(20(24)25)28-15-7-4-12(5-8-19(22)23)9-17(15)27-2/h3-11,21H,1-2H3,(H,22,23)(H,24,25)/b8-5+,18-11-",INCHI,ALATIS,3.003,31608,bmse010305,1
"InChI=1/C22H22O7/c1-4-28-22(25)21(14-16-7-9-17(24)19(13-16)26-2)29-18-10-8-15(6-5-11-23)12-20(18)27-3/h5-14,24H,4H2,1-3H3/b6-5+,21-14+",INCHI,na,na,31645,bmse010307,1
"InChI=1S/C22H22O7/c1-4-28-22(25)21(14-16-7-9-17(24)19(13-16)26-2)29-18-10-8-15(6-5-11-23)12-20(18)27-3/h5-14,24H,4H2,1-3H3/b6-5+,21-14-",INCHI,ALATIS,3.003,31645,bmse010307,1
"InChI=1/C22H24O8/c1-4-29-22(26)21(20(25)15-8-9-16(24)18(13-15)27-2)30-17-10-7-14(6-5-11-23)12-19(17)28-3/h5-13,20-21,24-25H,4H2,1-3H3/b6-5+",INCHI,na,na,31665,bmse010308,1
"InChI=1S/C22H24O8/c1-4-29-22(26)21(20(25)15-8-9-16(24)18(13-15)27-2)30-17-10-7-14(6-5-11-23)12-19(17)28-3/h5-13,20-21,24-25H,4H2,1-3H3/b6-5+/t20-,21+/m0/s1",INCHI,ALATIS,3.003,31665,bmse010308,1
"InChI=1/C24H28O8/c1-5-31-21(27)12-16-14-11-20(30-4)18(26)10-15(14)22(23(16)24(28)32-6-2)13-7-8-17(25)19(9-13)29-3/h7-11,16,22-23,25-26H,5-6,12H2,1-4H3/t16?,22-,23?/m1/s1",INCHI,na,na,31696,bmse010310,1
"InChI=1S/C24H28O8/c1-5-31-21(27)12-16-14-11-20(30-4)18(26)10-15(14)22(23(16)24(28)32-6-2)13-7-8-17(25)19(9-13)29-3/h7-11,16,22-23,25-26H,5-6,12H2,1-4H3/t16-,22+,23+/m0/s1",INCHI,ALATIS,3.003,31696,bmse010310,1
"InChI=1/C22H22O8/c1-4-29-18(24)8-5-12-9-14-19(22(25)26)20(30-21(14)17(10-12)28-3)13-6-7-15(23)16(11-13)27-2/h5-11,19-20,23H,4H2,1-3H3,(H,25,26)/b8-5+/f/h25H",INCHI,na,na,31716,bmse010311,1
"InChI=1S/C22H22O8/c1-4-29-18(24)8-5-12-9-14-19(22(25)26)20(30-21(14)17(10-12)28-3)13-6-7-15(23)16(11-13)27-2/h5-11,19-20,23H,4H2,1-3H3,(H,25,26)/b8-5+/t19-,20+/m0/s1",INCHI,ALATIS,3.003,31716,bmse010311,1
"InChI=1/C19H18O6/c1-24-17-9-12(4-7-15(17)20)3-5-13-10-16(21)18(25-2)11-14(13)6-8-19(22)23/h3-11,20-21H,1-2H3,(H,22,23)/b5-3-,8-6+/f/h22H",INCHI,na,na,31730,bmse010312,1
"InChI=1S/C19H18O6/c1-24-17-9-12(4-7-15(17)20)3-5-13-10-16(21)18(25-2)11-14(13)6-8-19(22)23/h3-11,20-21H,1-2H3,(H,22,23)/b5-3-,8-6+",INCHI,ALATIS,3.003,31730,bmse010312,1
"InChI=1/C24H26O8/c1-5-31-21(25)9-7-15-11-17(23(27)19(13-15)29-3)18-12-16(8-10-22(26)32-6-2)14-20(30-4)24(18)28/h7-14,27-28H,5-6H2,1-4H3/b9-7+,10-8+",INCHI,na,na,31744,bmse010313,1
"InChI=1S/C24H26O8/c1-5-31-21(25)9-7-15-11-17(23(27)19(13-15)29-3)18-12-16(8-10-22(26)32-6-2)14-20(30-4)24(18)28/h7-14,27-28H,5-6H2,1-4H3/b9-7+,10-8+",INCHI,ALATIS,3.003,31744,bmse010313,1
"InChI=1/C20H22O6/c1-25-17-11-13(5-3-7-21)9-15(19(17)23)16-10-14(6-4-8-22)12-18(26-2)20(16)24/h3-6,9-12,21-24H,7-8H2,1-2H3/b5-3+,6-4+",INCHI,na,na,31764,bmse010314,1
"InChI=1S/C20H22O6/c1-25-17-11-13(5-3-7-21)9-15(19(17)23)16-10-14(6-4-8-22)12-18(26-2)20(16)24/h3-6,9-12,21-24H,7-8H2,1-2H3/b5-3+,6-4+",INCHI,ALATIS,3.003,31764,bmse010314,1
"InChI=1/C21H20O8/c1-27-16-7-10(4-5-14(16)22)18-12-9-15(23)17(28-2)8-11(12)6-13(20(24)25)19(18)21(26)29-3/h4-9,18-19,22-23H,1-3H3,(H,24,25)/t18-,19-/m0/s1/f/h24H",INCHI,na,na,31778,bmse010315,1
"InChI=1S/C21H20O8/c1-27-16-7-10(4-5-14(16)22)18-12-9-15(23)17(28-2)8-11(12)6-13(20(24)25)19(18)21(26)29-3/h4-9,18-19,22-23H,1-3H3,(H,24,25)/t18-,19-/m0/s1",INCHI,ALATIS,3.003,31778,bmse010315,1
"InChI=1/C20H24O6/c1-24-17-12-15(13-18(25-2)20(17)23)4-3-11-26-19(22)10-7-14-5-8-16(21)9-6-14/h5-6,8-9,12-13,21,23H,3-4,7,10-11H2,1-2H3",INCHI,na,na,31812,bmse010317,1
"InChI=1S/C20H24O6/c1-24-17-12-15(13-18(25-2)20(17)23)4-3-11-26-19(22)10-7-14-5-8-16(21)9-6-14/h5-6,8-9,12-13,21,23H,3-4,7,10-11H2,1-2H3",INCHI,ALATIS,3.003,31812,bmse010317,1
"InChI=1/C20H20O6/c1-24-17-12-15(13-18(25-2)20(17)23)4-3-11-26-19(22)10-7-14-5-8-16(21)9-6-14/h3-10,12-13,21,23H,11H2,1-2H3/b4-3+,10-7+",INCHI,na,na,31832,bmse010318,1
"InChI=1S/C20H20O6/c1-24-17-12-15(13-18(25-2)20(17)23)4-3-11-26-19(22)10-7-14-5-8-16(21)9-6-14/h3-10,12-13,21,23H,11H2,1-2H3/b4-3+,10-7+",INCHI,ALATIS,3.003,31832,bmse010318,1
"InChI=1/C31H30O11/c1-19(32)40-23-13-10-21(11-14-23)12-15-29(34)39-18-28(42-25-9-7-6-8-24(25)36-3)30(35)22-16-26(37-4)31(41-20(2)33)27(17-22)38-5/h6-17,28H,18H2,1-5H3/b15-12+",INCHI,na,na,31852,bmse010319,1
"InChI=1S/C31H30O11/c1-19(32)40-23-13-10-21(11-14-23)12-15-29(34)39-18-28(42-25-9-7-6-8-24(25)36-3)30(35)22-16-26(37-4)31(41-20(2)33)27(17-22)38-5/h6-17,28H,18H2,1-5H3/b15-12+/t28-/m1/s1",INCHI,ALATIS,3.003,31852,bmse010319,1
"InChI=1/C20H22O8/c1-12(22)27-20-16(25-3)9-13(10-17(20)26-4)19(23)18(11-21)28-15-8-6-5-7-14(15)24-2/h5-10,18,21H,11H2,1-4H3",INCHI,na,na,31872,bmse010320,1
"InChI=1S/C20H22O8/c1-12(22)27-20-16(25-3)9-13(10-17(20)26-4)19(23)18(11-21)28-15-8-6-5-7-14(15)24-2/h5-10,18,21H,11H2,1-4H3/t18-/m0/s1",INCHI,ALATIS,3.003,31872,bmse010320,1
"InChI=1/C31H32O11/c1-19(32)40-23-13-10-21(11-14-23)12-15-29(34)39-18-28(42-25-9-7-6-8-24(25)36-3)30(35)22-16-26(37-4)31(41-20(2)33)27(17-22)38-5/h6-17,28,30,35H,18H2,1-5H3/b15-12+/t28-,30+/m1/s1",INCHI,na,na,31886,bmse010321,1
"InChI=1S/C31H32O11/c1-19(32)40-23-13-10-21(11-14-23)12-15-29(34)39-18-28(42-25-9-7-6-8-24(25)36-3)30(35)22-16-26(37-4)31(41-20(2)33)27(17-22)38-5/h6-17,28,30,35H,18H2,1-5H3/b15-12+/t28-,30+/m1/s1",INCHI,ALATIS,3.003,31886,bmse010321,1
"InChI=1/C28H34O10/c1-17(29)35-15-23(11-21-7-9-25(37-19(3)31)27(13-21)33-5)24(16-36-18(2)30)12-22-8-10-26(38-20(4)32)28(14-22)34-6/h7-10,13-14,23-24H,11-12,15-16H2,1-6H3/t23-,24-/m0/s1",INCHI,na,na,31900,bmse010322,1
"InChI=1S/C28H34O10/c1-17(29)35-15-23(11-21-7-9-25(37-19(3)31)27(13-21)33-5)24(16-36-18(2)30)12-22-8-10-26(38-20(4)32)28(14-22)34-6/h7-10,13-14,23-24H,11-12,15-16H2,1-6H3/t23-,24-/m0/s1",INCHI,ALATIS,3.003,31900,bmse010322,1
"InChI=1/C28H30O10/c1-33-20-6-5-7-21(34-2)28(20)38-24(16-37-25(30)13-10-17-8-11-19(29)12-9-17)26(31)18-14-22(35-3)27(32)23(15-18)36-4/h5-15,24,26,29,31-32H,16H2,1-4H3/b13-10+/t24-,26-/m1/s1",INCHI,na,na,31914,bmse010323,1
"InChI=1S/C28H30O10/c1-33-20-6-5-7-21(34-2)28(20)38-24(16-37-25(30)13-10-17-8-11-19(29)12-9-17)26(31)18-14-22(35-3)27(32)23(15-18)36-4/h5-15,24,26,29,31-32H,16H2,1-4H3/b13-10+/t24-,26-/m1/s1",INCHI,ALATIS,3.003,31914,bmse010323,1
"InChI=1/C28H30O10/c1-33-20-6-5-7-21(34-2)28(20)38-24(16-37-25(30)13-10-17-8-11-19(29)12-9-17)26(31)18-14-22(35-3)27(32)23(15-18)36-4/h5-15,24,26,29,31-32H,16H2,1-4H3/b13-10+/t24-,26+/m1/s1",INCHI,na,na,31934,bmse010324,1
"InChI=1S/C28H30O10/c1-33-20-6-5-7-21(34-2)28(20)38-24(16-37-25(30)13-10-17-8-11-19(29)12-9-17)26(31)18-14-22(35-3)27(32)23(15-18)36-4/h5-15,24,26,29,31-32H,16H2,1-4H3/b13-10+/t24-,26+/m1/s1",INCHI,ALATIS,3.003,31934,bmse010324,1
"InChI=1/C34H36O13/c1-20(35)44-25-14-11-23(12-15-25)13-16-31(38)43-19-30(47-33-26(39-4)9-8-10-27(33)40-5)32(45-21(2)36)24-17-28(41-6)34(46-22(3)37)29(18-24)42-7/h8-18,30,32H,19H2,1-7H3/b16-13+/t30-,32-/m1/s1",INCHI,na,na,31954,bmse010325,1
"InChI=1S/C34H36O13/c1-20(35)44-25-14-11-23(12-15-25)13-16-31(38)43-19-30(47-33-26(39-4)9-8-10-27(33)40-5)32(45-21(2)36)24-17-28(41-6)34(46-22(3)37)29(18-24)42-7/h8-18,30,32H,19H2,1-7H3/b16-13+/t30-,32-/m1/s1",INCHI,ALATIS,3.003,31954,bmse010325,1
"InChI=1/C34H36O13/c1-20(35)44-25-14-11-23(12-15-25)13-16-31(38)43-19-30(47-33-26(39-4)9-8-10-27(33)40-5)32(45-21(2)36)24-17-28(41-6)34(46-22(3)37)29(18-24)42-7/h8-18,30,32H,19H2,1-7H3/b16-13+/t30-,32+/m1/s1",INCHI,na,na,31974,bmse010326,1
"InChI=1S/C34H36O13/c1-20(35)44-25-14-11-23(12-15-25)13-16-31(38)43-19-30(47-33-26(39-4)9-8-10-27(33)40-5)32(45-21(2)36)24-17-28(41-6)34(46-22(3)37)29(18-24)42-7/h8-18,30,32H,19H2,1-7H3/b16-13+/t30-,32+/m1/s1",INCHI,ALATIS,3.003,31974,bmse010326,1
"InChI=1/C32H34O12/c1-19(33)42-23-13-10-21(11-14-23)12-15-29(35)41-18-28(44-31-24(37-3)8-7-9-25(31)38-4)30(36)22-16-26(39-5)32(43-20(2)34)27(17-22)40-6/h7-17,28,30,36H,18H2,1-6H3/b15-12+/t28-,30-/m1/s1",INCHI,na,na,31994,bmse010327,1
"InChI=1S/C32H34O12/c1-19(33)42-23-13-10-21(11-14-23)12-15-29(35)41-18-28(44-31-24(37-3)8-7-9-25(31)38-4)30(36)22-16-26(39-5)32(43-20(2)34)27(17-22)40-6/h7-17,28,30,36H,18H2,1-6H3/b15-12+/t28-,30-/m1/s1",INCHI,ALATIS,3.003,31994,bmse010327,1
"InChI=1/C32H34O12/c1-19(33)42-23-13-10-21(11-14-23)12-15-29(35)41-18-28(44-31-24(37-3)8-7-9-25(31)38-4)30(36)22-16-26(39-5)32(43-20(2)34)27(17-22)40-6/h7-17,28,30,36H,18H2,1-6H3/b15-12+/t28-,30+/m1/s1",INCHI,na,na,32008,bmse010328,1
"InChI=1S/C32H34O12/c1-19(33)42-23-13-10-21(11-14-23)12-15-29(35)41-18-28(44-31-24(37-3)8-7-9-25(31)38-4)30(36)22-16-26(39-5)32(43-20(2)34)27(17-22)40-6/h7-17,28,30,36H,18H2,1-6H3/b15-12+/t28-,30+/m1/s1",INCHI,ALATIS,3.003,32008,bmse010328,1
"InChI=1/C32H32O12/c1-19(33)42-23-13-10-21(11-14-23)12-15-29(35)41-18-28(44-31-24(37-3)8-7-9-25(31)38-4)30(36)22-16-26(39-5)32(43-20(2)34)27(17-22)40-6/h7-17,28H,18H2,1-6H3/b15-12+",INCHI,na,na,32022,bmse010329,1
"InChI=1S/C32H32O12/c1-19(33)42-23-13-10-21(11-14-23)12-15-29(35)41-18-28(44-31-24(37-3)8-7-9-25(31)38-4)30(36)22-16-26(39-5)32(43-20(2)34)27(17-22)40-6/h7-17,28H,18H2,1-6H3/b15-12+/t28-/m1/s1",INCHI,ALATIS,3.003,32022,bmse010329,1
"InChI=1/C24H26O8/c1-5-30-22(25)11-8-16-7-10-18(19(13-16)28-3)32-21-15-17(9-12-23(26)31-6-2)14-20(29-4)24(21)27/h7-15,27H,5-6H2,1-4H3/b11-8+,12-9+",INCHI,na,na,32042,bmse010330,1
"InChI=1S/C24H26O8/c1-5-30-22(25)11-8-16-7-10-18(19(13-16)28-3)32-21-15-17(9-12-23(26)31-6-2)14-20(29-4)24(21)27/h7-15,27H,5-6H2,1-4H3/b11-8+,12-9+",INCHI,ALATIS,3.003,32042,bmse010330,1
"InChI=1/C22H22O10/c1-27-11-5-9(6-12(28-2)17(11)23)19-15-16(22(26)31-19)20(32-21(15)25)10-7-13(29-3)18(24)14(8-10)30-4/h5-8,15-16,19-20,23-24H,1-4H3",INCHI,na,na,32056,bmse010331,1
"InChI=1S/C22H22O10/c1-27-11-5-9(6-12(28-2)17(11)23)19-15-16(22(26)31-19)20(32-21(15)25)10-7-13(29-3)18(24)14(8-10)30-4/h5-8,15-16,19-20,23-24H,1-4H3/t15-,16-,19-,20+/m0/s1",INCHI,ALATIS,3.003,32056,bmse010331,1
"InChI=1/C20H18O8/c1-26-15-9-12(4-7-18(21)22)3-6-14(15)28-17-11-13(5-8-19(23)24)10-16(27-2)20(17)25/h3-11,25H,1-2H3,(H,21,22)(H,23,24)/b7-4+,8-5+/f/h21,23H",INCHI,na,na,32070,bmse010332,1
"InChI=1S/C20H18O8/c1-26-15-9-12(4-7-18(21)22)3-6-14(15)28-17-11-13(5-8-19(23)24)10-16(27-2)20(17)25/h3-11,25H,1-2H3,(H,21,22)(H,23,24)/b7-4+,8-5+",INCHI,ALATIS,3.003,32070,bmse010332,1
"InChI=1/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3",INCHI,na,na,32087,bmse010333,1
"InChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3/t12-,17+/m1/s1",INCHI,ALATIS,3.003,32087,bmse010333,1
"InChI=1/C25H28O10/c1-14(26)32-13-20(18-7-9-21(33-15(2)27)23(11-18)30-5)25(35-17(4)29)19-8-10-22(34-16(3)28)24(12-19)31-6/h7-12,20,25H,13H2,1-6H3",INCHI,na,na,32101,bmse010334,1
"InChI=1S/C25H28O10/c1-14(26)32-13-20(18-7-9-21(33-15(2)27)23(11-18)30-5)25(35-17(4)29)19-8-10-22(34-16(3)28)24(12-19)31-6/h7-12,20,25H,13H2,1-6H3/t20-,25+/m1/s1",INCHI,ALATIS,3.003,32101,bmse010334,1
"InChI=1/C25H28O10/c1-14(26)32-13-20(18-7-9-21(33-15(2)27)23(11-18)30-5)25(35-17(4)29)19-8-10-22(34-16(3)28)24(12-19)31-6/h7-12,20,25H,13H2,1-6H3",INCHI,na,na,32115,bmse010335,1
"InChI=1S/C25H28O10/c1-14(26)32-13-20(18-7-9-21(33-15(2)27)23(11-18)30-5)25(35-17(4)29)19-8-10-22(34-16(3)28)24(12-19)31-6/h7-12,20,25H,13H2,1-6H3/t20-,25+/m1/s1",INCHI,ALATIS,3.003,32115,bmse010335,1
"InChI=1/C28H32O11/c1-17(29)35-13-7-8-21-9-11-24(25(14-21)33-5)39-27(16-36-18(2)30)28(38-20(4)32)22-10-12-23(37-19(3)31)26(15-22)34-6/h7-12,14-15,27-28H,13,16H2,1-6H3/b8-7+",INCHI,na,na,32129,bmse010336,1
"InChI=1S/C28H32O11/c1-17(29)35-13-7-8-21-9-11-24(25(14-21)33-5)39-27(16-36-18(2)30)28(38-20(4)32)22-10-12-23(37-19(3)31)26(15-22)34-6/h7-12,14-15,27-28H,13,16H2,1-6H3/b8-7+/t27-,28-/m0/s1",INCHI,ALATIS,3.003,32129,bmse010336,1
"InChI=1/C26H28O10/c1-16(28)33-15-25(36-22-10-8-19(7-6-12-27)13-23(22)31-4)26(35-18(3)30)20-9-11-21(34-17(2)29)24(14-20)32-5/h6-14,25-26H,15H2,1-5H3/b7-6+",INCHI,na,na,32143,bmse010337,1
"InChI=1S/C26H28O10/c1-16(28)33-15-25(36-22-10-8-19(7-6-12-27)13-23(22)31-4)26(35-18(3)30)20-9-11-21(34-17(2)29)24(14-20)32-5/h6-14,25-26H,15H2,1-5H3/b7-6+/t25-,26-/m0/s1",INCHI,ALATIS,3.003,32143,bmse010337,1
"InChI=1/C26H28O10/c1-16(28)33-15-25(36-22-10-8-19(7-6-12-27)13-23(22)31-4)26(35-18(3)30)20-9-11-21(34-17(2)29)24(14-20)32-5/h6-14,25-26H,15H2,1-5H3/b7-6+",INCHI,na,na,32160,bmse010338,1
"InChI=1S/C26H28O10/c1-16(28)33-15-25(36-22-10-8-19(7-6-12-27)13-23(22)31-4)26(35-18(3)30)20-9-11-21(34-17(2)29)24(14-20)32-5/h6-14,25-26H,15H2,1-5H3/b7-6+/t25-,26-/m0/s1",INCHI,ALATIS,3.003,32160,bmse010338,1
"InChI=1/C20H22O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19-23H,5,9H2,1-2H3",INCHI,na,na,32191,bmse010340,1
"InChI=1S/C20H22O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19-23H,5,9H2,1-2H3/t13-,14-,19-,20-/m0/s1",INCHI,ALATIS,3.003,32191,bmse010340,1
"InChI=1/C24H24O8/c1-12(25)31-19-6-5-14(8-20(19)28-3)23-16-10-22(32-13(2)26)21(29-4)9-15(16)7-17-18(23)11-30-24(17)27/h5-6,8-10,17-18,23H,7,11H2,1-4H3",INCHI,na,na,32205,bmse010341,1
"InChI=1S/C24H24O8/c1-12(25)31-19-6-5-14(8-20(19)28-3)23-16-10-22(32-13(2)26)21(29-4)9-15(16)7-17-18(23)11-30-24(17)27/h5-6,8-10,17-18,23H,7,11H2,1-4H3/t17-,18-,23-/m0/s1",INCHI,ALATIS,3.003,32205,bmse010341,1
"InChI=1/C20H20O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3",INCHI,na,na,32222,bmse010342,1
"InChI=1S/C20H20O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3/t13-,14-,19-/m0/s1",INCHI,ALATIS,3.003,32222,bmse010342,1
"InChI=1/C28H32O10/c1-15(29)35-13-21-9-20-11-26(34-6)27(38-18(4)32)12-22(20)28(23(21)14-36-16(2)30)19-7-8-24(37-17(3)31)25(10-19)33-5/h7-8,10-12,21,23,28H,9,13-14H2,1-6H3",INCHI,na,na,32236,bmse010343,1
"InChI=1S/C28H32O10/c1-15(29)35-13-21-9-20-11-26(34-6)27(38-18(4)32)12-22(20)28(23(21)14-36-16(2)30)19-7-8-24(37-17(3)31)25(10-19)33-5/h7-8,10-12,21,23,28H,9,13-14H2,1-6H3/t21-,23-,28-/m1/s1",INCHI,ALATIS,3.003,32236,bmse010343,1
"InChI=1/C30H30O9/c1-35-26-18-22(10-15-25(26)32)30(39-24-13-6-21(7-14-24)9-17-29(34)37-3)27(19-31)38-23-11-4-20(5-12-23)8-16-28(33)36-2/h4-18,27,30-32H,19H2,1-3H3/b16-8+,17-9+",INCHI,na,na,32253,bmse010344,1
"InChI=1S/C30H30O9/c1-35-26-18-22(10-15-25(26)32)30(39-24-13-6-21(7-14-24)9-17-29(34)37-3)27(19-31)38-23-11-4-20(5-12-23)8-16-28(33)36-2/h4-18,27,30-32H,19H2,1-3H3/b16-8+,17-9+/t27-,30-/m1/s1",INCHI,ALATIS,3.003,32253,bmse010344,1
"InChI=1/C31H32O9/c1-35-26-16-11-23(19-27(26)36-2)31(40-25-14-7-22(8-15-25)10-18-30(34)38-4)28(20-32)39-24-12-5-21(6-13-24)9-17-29(33)37-3/h5-19,28,31-32H,20H2,1-4H3/b17-9+,18-10+",INCHI,na,na,32273,bmse010345,1
"InChI=1S/C31H32O9/c1-35-26-16-11-23(19-27(26)36-2)31(40-25-14-7-22(8-15-25)10-18-30(34)38-4)28(20-32)39-24-12-5-21(6-13-24)9-17-29(33)37-3/h5-19,28,31-32H,20H2,1-4H3/b17-9+,18-10+/t28-,31-/m1/s1",INCHI,ALATIS,3.003,32273,bmse010345,1
"InChI=1/C33H34O10/c1-22(34)41-21-30(42-26-13-6-23(7-14-26)10-18-31(35)39-4)33(25-12-17-28(37-2)29(20-25)38-3)43-27-15-8-24(9-16-27)11-19-32(36)40-5/h6-20,30,33H,21H2,1-5H3/b18-10+,19-11+",INCHI,na,na,32287,bmse010346,1
"InChI=1S/C33H34O10/c1-22(34)41-21-30(42-26-13-6-23(7-14-26)10-18-31(35)39-4)33(25-12-17-28(37-2)29(20-25)38-3)43-27-15-8-24(9-16-27)11-19-32(36)40-5/h6-20,30,33H,21H2,1-5H3/b18-10+,19-11+/t30-,33-/m1/s1",INCHI,ALATIS,3.003,32287,bmse010346,1
"InChI=1/C31H32O10/c1-36-26-18-22(10-13-24(26)33)31(40-23-11-5-20(6-12-23)8-15-29(34)38-3)28(19-32)41-25-14-7-21(17-27(25)37-2)9-16-30(35)39-4/h5-18,28,31-33H,19H2,1-4H3/b15-8+,16-9+",INCHI,na,na,32301,bmse010347,1
"InChI=1S/C31H32O10/c1-36-26-18-22(10-13-24(26)33)31(40-23-11-5-20(6-12-23)8-15-29(34)38-3)28(19-32)41-25-14-7-21(17-27(25)37-2)9-16-30(35)39-4/h5-18,28,31-33H,19H2,1-4H3/b15-8+,16-9+/t28-,31+/m0/s1",INCHI,ALATIS,3.003,32301,bmse010347,1
"InChI=1/C32H34O10/c1-36-25-15-11-23(19-28(25)38-3)32(41-24-12-6-21(7-13-24)9-16-30(34)39-4)29(20-33)42-26-14-8-22(18-27(26)37-2)10-17-31(35)40-5/h6-19,29,32-33H,20H2,1-5H3/b16-9+,17-10+",INCHI,na,na,32321,bmse010348,1
"InChI=1S/C32H34O10/c1-36-25-15-11-23(19-28(25)38-3)32(41-24-12-6-21(7-13-24)9-16-30(34)39-4)29(20-33)42-26-14-8-22(18-27(26)37-2)10-17-31(35)40-5/h6-19,29,32-33H,20H2,1-5H3/b16-9+,17-10+/t29-,32+/m0/s1",INCHI,ALATIS,3.003,32321,bmse010348,1
"InChI=1/C21H28O6/c1-5-6-14-11-19(25-3)21(20(12-14)26-4)27-16(13-22)9-15-7-8-17(23)18(10-15)24-2/h7-8,10-12,16,22-23H,5-6,9,13H2,1-4H3",INCHI,na,na,32355,bmse010350,1
"InChI=1S/C21H28O6/c1-5-6-14-11-19(25-3)21(20(12-14)26-4)27-16(13-22)9-15-7-8-17(23)18(10-15)24-2/h7-8,10-12,16,22-23H,5-6,9,13H2,1-4H3/t16-/m0/s1",INCHI,ALATIS,3.003,32355,bmse010350,1
"InChI=1/C21H28O6/c1-5-6-14-7-8-17(18(10-14)24-2)27-16(13-22)9-15-11-19(25-3)21(23)20(12-15)26-4/h7-8,10-12,16,22-23H,5-6,9,13H2,1-4H3",INCHI,na,na,32375,bmse010351,1
"InChI=1S/C21H28O6/c1-5-6-14-7-8-17(18(10-14)24-2)27-16(13-22)9-15-11-19(25-3)21(23)20(12-15)26-4/h7-8,10-12,16,22-23H,5-6,9,13H2,1-4H3/t16-/m1/s1",INCHI,ALATIS,3.003,32375,bmse010351,1
"InChI=1/C22H30O7/c1-6-7-14-9-19(27-4)22(20(10-14)28-5)29-16(13-23)8-15-11-17(25-2)21(24)18(12-15)26-3/h9-12,16,23-24H,6-8,13H2,1-5H3",INCHI,na,na,32395,bmse010352,1
"InChI=1S/C22H30O7/c1-6-7-14-9-19(27-4)22(20(10-14)28-5)29-16(13-23)8-15-11-17(25-2)21(24)18(12-15)26-3/h9-12,16,23-24H,6-8,13H2,1-5H3/t16-/m0/s1",INCHI,ALATIS,3.003,32395,bmse010352,1
"InChI=1/C20H18O6/c1-24-19-12-15(5-7-17(19)23)10-16(13-22)26-18-8-6-14(4-3-9-21)11-20(18)25-2/h3-13,23H,1-2H3/b4-3+,16-10-",INCHI,na,na,32415,bmse010353,1
"InChI=1S/C20H18O6/c1-24-19-12-15(5-7-17(19)23)10-16(13-22)26-18-8-6-14(4-3-9-21)11-20(18)25-2/h3-13,23H,1-2H3/b4-3+,16-10-",INCHI,ALATIS,3.003,32415,bmse010353,1
"InChI=1/C20H18O6/c1-25-17-11-13(5-3-7-21)9-15(19(17)23)16-10-14(6-4-8-22)12-18(26-2)20(16)24/h3-12,23-24H,1-2H3/b5-3+,6-4+",INCHI,na,na,32429,bmse010354,1
"InChI=1S/C20H18O6/c1-25-17-11-13(5-3-7-21)9-15(19(17)23)16-10-14(6-4-8-22)12-18(26-2)20(16)24/h3-12,23-24H,1-2H3/b5-3+,6-4+",INCHI,ALATIS,3.003,32429,bmse010354,1
"InChI=1/C17H16O5/c1-20-15-5-3-4-6-16(15)22-13(11-18)9-12-7-8-14(19)17(10-12)21-2/h3-11,19H,1-2H3/b13-9-",INCHI,na,na,32443,bmse010355,1
"InChI=1S/C17H16O5/c1-20-15-5-3-4-6-16(15)22-13(11-18)9-12-7-8-14(19)17(10-12)21-2/h3-11,19H,1-2H3/b13-9-",INCHI,ALATIS,3.003,32443,bmse010355,1
"InChI=1/C19H18O6/c1-13(21)24-18-9-8-14(11-19(18)23-3)10-15(12-20)25-17-7-5-4-6-16(17)22-2/h4-12H,1-3H3/b15-10-",INCHI,na,na,32457,bmse010356,1
"InChI=1S/C19H18O6/c1-13(21)24-18-9-8-14(11-19(18)23-3)10-15(12-20)25-17-7-5-4-6-16(17)22-2/h4-12H,1-3H3/b15-10-",INCHI,ALATIS,3.003,32457,bmse010356,1
"InChI=1/C18H18O6/c1-21-14-6-4-5-7-15(14)24-13(11-19)8-12-9-16(22-2)18(20)17(10-12)23-3/h4-11,20H,1-3H3/b13-8-",INCHI,na,na,32471,bmse010357,1
"InChI=1S/C18H18O6/c1-21-14-6-4-5-7-15(14)24-13(11-19)8-12-9-16(22-2)18(20)17(10-12)23-3/h4-11,20H,1-3H3/b13-8-",INCHI,ALATIS,3.003,32471,bmse010357,1
"InChI=1/C20H20O7/c1-13(22)26-20-18(24-3)10-14(11-19(20)25-4)9-15(12-21)27-17-8-6-5-7-16(17)23-2/h5-12H,1-4H3/b15-9-",INCHI,na,na,32485,bmse010358,1
"InChI=1S/C20H20O7/c1-13(22)26-20-18(24-3)10-14(11-19(20)25-4)9-15(12-21)27-17-8-6-5-7-16(17)23-2/h5-12H,1-4H3/b15-9-",INCHI,ALATIS,3.003,32485,bmse010358,1
"InChI=1/C20H20O7/c1-13(22)26-16-9-8-14(11-19(16)25-4)10-15(12-21)27-20-17(23-2)6-5-7-18(20)24-3/h5-12H,1-4H3/b15-10-",INCHI,na,na,32499,bmse010359,1
"InChI=1S/C20H20O7/c1-13(22)26-16-9-8-14(11-19(16)25-4)10-15(12-21)27-20-17(23-2)6-5-7-18(20)24-3/h5-12H,1-4H3/b15-10-",INCHI,ALATIS,3.003,32499,bmse010359,1
"InChI=1/C26H26O12/c1-11(27)35-23-15(31-3)7-13(8-16(23)32-4)21-19-20(26(30)37-21)22(38-25(19)29)14-9-17(33-5)24(36-12(2)28)18(10-14)34-6/h7-10,19-22H,1-6H3",INCHI,na,na,32541,bmse010362,1
"InChI=1S/C26H26O12/c1-11(27)35-23-15(31-3)7-13(8-16(23)32-4)21-19-20(26(30)37-21)22(38-25(19)29)14-9-17(33-5)24(36-12(2)28)18(10-14)34-6/h7-10,19-22H,1-6H3/t19-,20-,21-,22+/m0/s1",INCHI,ALATIS,3.003,32541,bmse010362,1
"InChI=1/C18H20O7/c1-22-13-7-11(3-4-12(13)21)17-16(9-20)25-18-14(23-2)5-10(8-19)6-15(18)24-17/h3-7,16-17,19-21H,8-9H2,1-2H3",INCHI,na,na,32555,bmse010363,1
"InChI=1S/C18H20O7/c1-22-13-7-11(3-4-12(13)21)17-16(9-20)25-18-14(23-2)5-10(8-19)6-15(18)24-17/h3-7,16-17,19-21H,8-9H2,1-2H3/t16-,17-/m0/s1",INCHI,ALATIS,3.003,32555,bmse010363,1
"InChI=1/C24H26O10/c1-13(25)30-11-16-8-20(29-5)24-21(9-16)33-23(22(34-24)12-31-14(2)26)17-6-7-18(32-15(3)27)19(10-17)28-4/h6-10,22-23H,11-12H2,1-5H3",INCHI,na,na,32569,bmse010364,1
"InChI=1S/C24H26O10/c1-13(25)30-11-16-8-20(29-5)24-21(9-16)33-23(22(34-24)12-31-14(2)26)17-6-7-18(32-15(3)27)19(10-17)28-4/h6-10,22-23H,11-12H2,1-5H3/t22-,23-/m0/s1",INCHI,ALATIS,3.003,32569,bmse010364,1
"InChI=1/C11H14O3/c1-13-9-6-7-4-3-5-8(7)11(14-2)10(9)12/h6,12H,3-5H2,1-2H3",INCHI,na,na,32583,bmse010365,1
"InChI=1S/C11H14O3/c1-13-9-6-7-4-3-5-8(7)11(14-2)10(9)12/h6,12H,3-5H2,1-2H3",INCHI,ALATIS,3.003,32583,bmse010365,1
"InChI=1/C15H20O3S2/c1-5-19-11-8-9-7-10(17-3)13(16)14(18-4)12(9)15(11)20-6-2/h7,16H,5-6,8H2,1-4H3",INCHI,na,na,32600,bmse010366,1
"InChI=1S/C15H20O3S2/c1-5-19-11-8-9-7-10(17-3)13(16)14(18-4)12(9)15(11)20-6-2/h7,16H,5-6,8H2,1-4H3",INCHI,ALATIS,3.003,32600,bmse010366,1
"InChI=1/C15H20O3S2/c1-5-19-11-8-9-7-10(17-3)13(16)14(18-4)12(9)15(11)20-6-2/h7-8,15-16H,5-6H2,1-4H3",INCHI,na,na,32614,bmse010367,1
"InChI=1S/C15H20O3S2/c1-5-19-11-8-9-7-10(17-3)13(16)14(18-4)12(9)15(11)20-6-2/h7-8,15-16H,5-6H2,1-4H3/t15-/m0/s1",INCHI,ALATIS,3.003,32614,bmse010367,1
"InChI=1/C10H12O2/c1-12-10-6-8-4-2-3-7(8)5-9(10)11/h5-6,11H,2-4H2,1H3",INCHI,na,na,32628,bmse010368,1
"InChI=1S/C10H12O2/c1-12-10-6-8-4-2-3-7(8)5-9(10)11/h5-6,11H,2-4H2,1H3",INCHI,ALATIS,3.003,32628,bmse010368,1
"InChI=1/C20H22O7/c1-5-26-20(22)18(12-13-9-10-14(21)17(11-13)25-4)27-19-15(23-2)7-6-8-16(19)24-3/h6-12,21H,5H2,1-4H3/b18-12-",INCHI,na,na,32642,bmse010369,1
"InChI=1S/C20H22O7/c1-5-26-20(22)18(12-13-9-10-14(21)17(11-13)25-4)27-19-15(23-2)7-6-8-16(19)24-3/h6-12,21H,5H2,1-4H3/b18-12-",INCHI,ALATIS,3.003,32642,bmse010369,1
"InChI=1/C18H20O6/c1-21-15-5-4-6-16(22-2)18(15)24-13(11-19)9-12-7-8-14(20)17(10-12)23-3/h4-10,19-20H,11H2,1-3H3/b13-9-",INCHI,na,na,32656,bmse010370,1
"InChI=1S/C18H20O6/c1-21-15-5-4-6-16(22-2)18(15)24-13(11-19)9-12-7-8-14(20)17(10-12)23-3/h4-10,19-20H,11H2,1-3H3/b13-9-",INCHI,ALATIS,3.003,32656,bmse010370,1
"InChI=1/C20H22O7/c1-5-26-20(22)18(27-15-9-7-6-8-14(15)23-2)12-13-10-16(24-3)19(21)17(11-13)25-4/h6-12,21H,5H2,1-4H3/b18-12-",INCHI,na,na,32670,bmse010371,1
"InChI=1S/C20H22O7/c1-5-26-20(22)18(27-15-9-7-6-8-14(15)23-2)12-13-10-16(24-3)19(21)17(11-13)25-4/h6-12,21H,5H2,1-4H3/b18-12-",INCHI,ALATIS,3.003,32670,bmse010371,1
"InChI=1/C20H18O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-11,15,19,23H,1-2H3/b4-3+",INCHI,na,na,32698,bmse010373,1
"InChI=1S/C20H18O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-11,15,19,23H,1-2H3/b4-3+/t15-,19+/m0/s1",INCHI,ALATIS,3.003,32698,bmse010373,1
"InChI=1/C18H18O6/c1-22-15-7-11(3-4-14(15)21)17-13(9-20)12-5-10(8-19)6-16(23-2)18(12)24-17/h3-8,13,17,20-21H,9H2,1-2H3",INCHI,na,na,32712,bmse010374,1
"InChI=1S/C18H18O6/c1-22-15-7-11(3-4-14(15)21)17-13(9-20)12-5-10(8-19)6-16(23-2)18(12)24-17/h3-8,13,17,20-21H,9H2,1-2H3/t13-,17+/m0/s1",INCHI,ALATIS,3.003,32712,bmse010374,1
"InChI=1/C26H24O9/c1-31-20-10-16(4-5-19(20)30)24-23(13-29)34-25-17(6-14(11-27)8-21(25)32-2)18-7-15(12-28)9-22(33-3)26(18)35-24/h4-12,23-24,29-30H,13H2,1-3H3",INCHI,na,na,32726,bmse010375,1
"InChI=1S/C26H24O9/c1-31-20-10-16(4-5-19(20)30)24-23(13-29)34-25-17(6-14(11-27)8-21(25)32-2)18-7-15(12-28)9-22(33-3)26(18)35-24/h4-12,23-24,29-30H,13H2,1-3H3/t23-,24+/m0/s1",INCHI,ALATIS,3.003,32726,bmse010375,1
"InChI=1/C21H24O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h4-5,7-10,15,20,22-24H,6,11H2,1-3H3/b5-4+",INCHI,na,na,32740,bmse010376,1
"InChI=1S/C21H24O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h4-5,7-10,15,20,22-24H,6,11H2,1-3H3/b5-4+/t15-,20+/m0/s1",INCHI,ALATIS,3.003,32740,bmse010376,1
"InChI=1/C31H36O11/c1-36-23-9-16(5-7-21(23)33)28(35)27(13-32)42-31-25(38-3)11-18(12-26(31)39-4)30-20-15-40-29(19(20)14-41-30)17-6-8-22(34)24(10-17)37-2/h5-12,19-20,27-30,32-35H,13-15H2,1-4H3",INCHI,na,na,32754,bmse010377,1
"InChI=1S/C31H36O11/c1-36-23-9-16(5-7-21(23)33)28(35)27(13-32)42-31-25(38-3)11-18(12-26(31)39-4)30-20-15-40-29(19(20)14-41-30)17-6-8-22(34)24(10-17)37-2/h5-12,19-20,27-30,32-35H,13-15H2,1-4H3/t19-,20-,27+,28+,29-,30-/m1/s1",INCHI,ALATIS,3.003,32754,bmse010377,1
"InChI=1/C31H34O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-14,21,27-29,33-36H,15-16H2,1-4H3/b6-5+",INCHI,na,na,32768,bmse010378,1
"InChI=1S/C31H34O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-14,21,27-29,33-36H,15-16H2,1-4H3/b6-5+/t21-,27-,28-,29+/m0/s1",INCHI,ALATIS,3.003,32768,bmse010378,1
"InChI=1/C29H32O11/c1-35-21-9-16(10-22(36-2)26(21)32)25(31)19-13-39-28(17-11-23(37-3)27(33)24(12-17)38-4)20(19)14-40-29(34)15-5-7-18(30)8-6-15/h5-12,19-20,25,28,30-33H,13-14H2,1-4H3",INCHI,na,na,32782,bmse010379,1
"InChI=1S/C29H32O11/c1-35-21-9-16(10-22(36-2)26(21)32)25(31)19-13-39-28(17-11-23(37-3)27(33)24(12-17)38-4)20(19)14-40-29(34)15-5-7-18(30)8-6-15/h5-12,19-20,25,28,30-33H,13-14H2,1-4H3/t19-,20+,25-,28-/m0/s1",INCHI,ALATIS,3.003,32782,bmse010379,1
"InChI=1/C23H26O9/c1-14(25)31-13-21(22(27)16-7-8-17(26)18(12-16)28-2)32-23-19(29-3)10-15(6-5-9-24)11-20(23)30-4/h5-12,21-22,26-27H,13H2,1-4H3/b6-5+",INCHI,na,na,32852,bmse010384,1
"InChI=1S/C23H26O9/c1-14(25)31-13-21(22(27)16-7-8-17(26)18(12-16)28-2)32-23-19(29-3)10-15(6-5-9-24)11-20(23)30-4/h5-12,21-22,26-27H,13H2,1-4H3/b6-5+/t21-,22-/m1/s1",INCHI,ALATIS,3.003,32852,bmse010384,1
"InChI=1/C19H24O6/c1-12(21)13-4-7-15(8-5-13)25-18(11-20)19(22)14-6-9-16(23-2)17(10-14)24-3/h4-10,12,18-22H,11H2,1-3H3",INCHI,na,na,32906,bmse010387,1
"InChI=1S/C19H24O6/c1-12(21)13-4-7-15(8-5-13)25-18(11-20)19(22)14-6-9-16(23-2)17(10-14)24-3/h4-10,12,18-22H,11H2,1-3H3/t12-,18-,19-/m0/s1",INCHI,ALATIS,3.003,32906,bmse010387,1
"InChI=1/C25H30O9/c1-15(32-17(3)27)19-7-10-21(11-8-19)34-24(14-31-16(2)26)25(33-18(4)28)20-9-12-22(29-5)23(13-20)30-6/h7-13,15,24-25H,14H2,1-6H3",INCHI,na,na,32926,bmse010388,1
"InChI=1S/C25H30O9/c1-15(32-17(3)27)19-7-10-21(11-8-19)34-24(14-31-16(2)26)25(33-18(4)28)20-9-12-22(29-5)23(13-20)30-6/h7-13,15,24-25H,14H2,1-6H3/t15-,24+,25+/m1/s1",INCHI,ALATIS,3.003,32926,bmse010388,1
"InChI=1/C26H32O10/c1-15(34-17(3)28)19-8-11-22(24(12-19)32-7)36-25(14-33-16(2)27)26(35-18(4)29)20-9-10-21(30-5)23(13-20)31-6/h8-13,15,25-26H,14H2,1-7H3",INCHI,na,na,32946,bmse010389,1
"InChI=1S/C26H32O10/c1-15(34-17(3)28)19-8-11-22(24(12-19)32-7)36-25(14-33-16(2)27)26(35-18(4)29)20-9-10-21(30-5)23(13-20)31-6/h8-13,15,25-26H,14H2,1-7H3/t15-,25-,26-/m0/s1",INCHI,ALATIS,3.003,32946,bmse010389,1
"InChI=1/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",INCHI,na,na,33023,bmse010420,1
"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",INCHI,ALATIS,3.003,33023,bmse010420,1
"InChI=1/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1",INCHI,na,na,33037,bmse010421,1
"InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1",INCHI,ALATIS,3.003,33037,bmse010421,1
"InChI=1/C13H18O9/c1-6(14)19-10-5-18-13(22-9(4)17)12(21-8(3)16)11(10)20-7(2)15/h10-13H,5H2,1-4H3/t10-,11+,12-,13+/m1/s1",INCHI,na,na,33051,bmse010422,1
"InChI=1S/C13H18O9/c1-6(14)19-10-5-18-13(22-9(4)17)12(21-8(3)16)11(10)20-7(2)15/h10-13H,5H2,1-4H3/t10-,11+,12-,13+/m1/s1",INCHI,ALATIS,3.003,33051,bmse010422,1
"InChI=1/C19H24O7/c1-11(21)12-5-7-15(17(8-12)25-3)26-18(10-20)19(23)13-4-6-14(22)16(9-13)24-2/h4-9,11,18-23H,10H2,1-3H3",INCHI,na,na,33071,bmse010423,1
"InChI=1S/C19H24O7/c1-11(21)12-5-7-15(17(8-12)25-3)26-18(10-20)19(23)13-4-6-14(22)16(9-13)24-2/h4-9,11,18-23H,10H2,1-3H3/t11-,18+,19+/m0/s1",INCHI,ALATIS,3.003,33071,bmse010423,1
"InChI=1/C26H30O10/c1-15(33-17(3)28)20-7-10-22(11-8-20)36-25(14-32-16(2)27)26(35-19(5)30)21-9-12-23(34-18(4)29)24(13-21)31-6/h7-13,15,25-26H,14H2,1-6H3",INCHI,na,na,33111,bmse010425,1
"InChI=1S/C26H30O10/c1-15(33-17(3)28)20-7-10-22(11-8-20)36-25(14-32-16(2)27)26(35-19(5)30)21-9-12-23(34-18(4)29)24(13-21)31-6/h7-13,15,25-26H,14H2,1-6H3/t15-,25+,26+/m1/s1",INCHI,ALATIS,3.003,33111,bmse010425,1
"InChI=1/C27H32O11/c1-15(35-17(3)29)20-8-10-23(24(12-20)32-6)38-26(14-34-16(2)28)27(37-19(5)31)21-9-11-22(36-18(4)30)25(13-21)33-7/h8-13,15,26-27H,14H2,1-7H3",INCHI,na,na,33151,bmse010427,1
"InChI=1S/C27H32O11/c1-15(35-17(3)29)20-8-10-23(24(12-20)32-6)38-26(14-34-16(2)28)27(37-19(5)31)21-9-11-22(36-18(4)30)25(13-21)33-7/h8-13,15,26-27H,14H2,1-7H3/t15-,26-,27-/m0/s1",INCHI,ALATIS,3.003,33151,bmse010427,1
"InChI=1/C15H20O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h1-6,11-20H,7-8H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1",INCHI,na,na,33171,bmse010428,1
"InChI=1S/C15H20O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h1-6,11-20H,7-8H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1",INCHI,ALATIS,3.003,33171,bmse010428,1
"InChI=1/C25H28O10/c1-14(26)32-13-20(18-7-9-21(33-15(2)27)23(11-18)30-5)25(35-17(4)29)19-8-10-22(34-16(3)28)24(12-19)31-6/h7-12,20,25H,13H2,1-6H3",INCHI,na,na,33185,bmse010430,1
"InChI=1S/C25H28O10/c1-14(26)32-13-20(18-7-9-21(33-15(2)27)23(11-18)30-5)25(35-17(4)29)19-8-10-22(34-16(3)28)24(12-19)31-6/h7-12,20,25H,13H2,1-6H3/t20-,25+/m1/s1",INCHI,ALATIS,3.003,33185,bmse010430,1
"InChI=1/C24H28O9/c1-14-7-9-20(21(11-14)28-5)33-23(13-30-15(2)25)24(32-17(4)27)18-8-10-19(31-16(3)26)22(12-18)29-6/h7-12,23-24H,13H2,1-6H3",INCHI,na,na,33205,bmse010432,1
"InChI=1S/C24H28O9/c1-14-7-9-20(21(11-14)28-5)33-23(13-30-15(2)25)24(32-17(4)27)18-8-10-19(31-16(3)26)22(12-18)29-6/h7-12,23-24H,13H2,1-6H3/t23-,24-/m0/s1",INCHI,ALATIS,3.003,33205,bmse010432,1
"InChI=1/C26H32O11/c1-14-9-19(30-5)26(20(10-14)31-6)37-23(13-34-15(2)27)24(35-16(3)28)18-11-21(32-7)25(36-17(4)29)22(12-18)33-8/h9-12,23-24H,13H2,1-8H3",INCHI,na,na,33225,bmse010433,1
"InChI=1S/C26H32O11/c1-14-9-19(30-5)26(20(10-14)31-6)37-23(13-34-15(2)27)24(35-16(3)28)18-11-21(32-7)25(36-17(4)29)22(12-18)33-8/h9-12,23-24H,13H2,1-8H3/t23-,24-/m1/s1",INCHI,ALATIS,3.003,33225,bmse010433,1
"InChI=1/C33H40O12/c1-18-11-23(36-5)32(24(12-18)37-6)44-29(17-42-20(3)34)30(45-33-25(38-7)13-19(2)14-26(33)39-8)22-15-27(40-9)31(43-21(4)35)28(16-22)41-10/h11-16,29-30H,17H2,1-10H3",INCHI,na,na,33245,bmse010434,1
"InChI=1S/C39H44O16/c1-21(40)49-19-30(27-10-13-31(51-23(3)42)34(16-27)46-7)38(53-25(5)44)28-11-15-33(36(17-28)48-9)55-37(20-50-22(2)41)39(54-26(6)45)29-12-14-32(52-24(4)43)35(18-29)47-8/h10-18,30,37-39H,19-20H2,1-9H3/t30-,37-,38+,39-/m0/s1",INCHI,ALATIS,3.003,33245,bmse010434,1
"InChI=1/C26H30O12/c1-14(28)35-13-23(38-26-19(31-4)8-17(12-27)9-20(26)32-5)24(36-15(2)29)18-10-21(33-6)25(37-16(3)30)22(11-18)34-7/h8-12,23-24H,13H2,1-7H3",INCHI,na,na,33265,bmse010435,1
"InChI=1S/C23H26O8/c1-14-6-11-20(21(12-14)27-5)31-22(13-28-15(2)24)23(30-17(4)26)18-7-9-19(10-8-18)29-16(3)25/h6-12,22-23H,13H2,1-5H3/t22-,23-/m0/s1",INCHI,ALATIS,3.003,33265,bmse010435,1
"InChI=1/C18H22O9/c1-10(19)24-9-17(26-12(3)21)18(27-13(4)22)14-6-7-15(25-11(2)20)16(8-14)23-5/h6-8,17-18H,9H2,1-5H3",INCHI,na,na,33285,bmse010436,1
"InChI=1S/C18H22O9/c1-10(19)24-9-17(26-12(3)21)18(27-13(4)22)14-6-7-15(25-11(2)20)16(8-14)23-5/h6-8,17-18H,9H2,1-5H3/t17-,18+/m1/s1",INCHI,ALATIS,3.003,33285,bmse010436,1
"InChI=1/C17H20O5/c1-11-3-8-14(15(9-11)21-2)22-16(10-18)17(20)12-4-6-13(19)7-5-12/h3-9,16-20H,10H2,1-2H3",INCHI,na,na,33305,bmse010437,1
"InChI=1S/C17H20O5/c1-11-3-8-14(15(9-11)21-2)22-16(10-18)17(20)12-4-6-13(19)7-5-12/h3-9,16-20H,10H2,1-2H3/t16-,17-/m0/s1",INCHI,ALATIS,3.003,33305,bmse010437,1
"InChI=1/C20H26O8/c1-11-6-15(26-4)20(16(7-11)27-5)28-17(10-21)18(22)12-8-13(24-2)19(23)14(9-12)25-3/h6-9,17-18,21-23H,10H2,1-5H3",INCHI,na,na,33345,bmse010439,1
"InChI=1S/C20H26O8/c1-11-6-15(26-4)20(16(7-11)27-5)28-17(10-21)18(22)12-8-13(24-2)19(23)14(9-12)25-3/h6-9,17-18,21-23H,10H2,1-5H3/t17-,18-/m1/s1",INCHI,ALATIS,3.003,33345,bmse010439,1
"InChI=1/C17H20O5/c1-11-3-6-13(7-4-11)22-16(10-18)17(20)12-5-8-14(19)15(9-12)21-2/h3-9,16-20H,10H2,1-2H3",INCHI,na,na,33365,bmse010440,1
"InChI=1S/C17H20O5/c1-11-3-6-13(7-4-11)22-16(10-18)17(20)12-5-8-14(19)15(9-12)21-2/h3-9,16-20H,10H2,1-2H3/t16-,17-/m0/s1",INCHI,ALATIS,3.003,33365,bmse010440,1
"InChI=1/C18H22O6/c1-11-4-7-14(16(8-11)23-3)24-17(10-19)18(21)12-5-6-13(20)15(9-12)22-2/h4-9,17-21H,10H2,1-3H3",INCHI,na,na,33385,bmse010441,1
"InChI=1S/C18H22O6/c1-11-4-7-14(16(8-11)23-3)24-17(10-19)18(21)12-5-6-13(20)15(9-12)22-2/h4-9,17-21H,10H2,1-3H3/t17-,18-/m0/s1",INCHI,ALATIS,3.003,33385,bmse010441,1
"InChI=1/C18H22O6/c1-11-8-14(22-2)18(15(9-11)23-3)24-16(10-19)17(21)12-4-6-13(20)7-5-12/h4-9,16-17,19-21H,10H2,1-3H3",INCHI,na,na,33405,bmse010442,1
"InChI=1S/C18H22O6/c1-11-8-14(22-2)18(15(9-11)23-3)24-16(10-19)17(21)12-4-6-13(20)7-5-12/h4-9,16-17,19-21H,10H2,1-3H3/t16-,17-/m1/s1",INCHI,ALATIS,3.003,33405,bmse010442,1
"InChI=1/C17H18O3/c1-19-17-12-14(8-5-11-18)9-10-16(17)20-13-15-6-3-2-4-7-15/h2-10,12,18H,11,13H2,1H3/b8-5+",INCHI,na,na,33425,bmse010443,1
"InChI=1S/C17H18O3/c1-19-17-12-14(8-5-11-18)9-10-16(17)20-13-15-6-3-2-4-7-15/h2-10,12,18H,11,13H2,1H3/b8-5+",INCHI,ALATIS,3.003,33425,bmse010443,1
"InChI=1/C26H24O6/c1-19(27)32-23-13-11-22(12-14-23)26(28)30-16-6-9-20-10-15-24(25(17-20)29-2)31-18-21-7-4-3-5-8-21/h3-15,17H,16,18H2,1-2H3/b9-6+",INCHI,na,na,33439,bmse010444,1
"InChI=1S/C26H24O6/c1-19(27)32-23-13-11-22(12-14-23)26(28)30-16-6-9-20-10-15-24(25(17-20)29-2)31-18-21-7-4-3-5-8-21/h3-15,17H,16,18H2,1-2H3/b9-6+",INCHI,ALATIS,3.003,33439,bmse010444,1
"InChI=1/C20H26O6/c1-25-17-11-13(5-3-7-21)9-15(19(17)23)16-10-14(6-4-8-22)12-18(26-2)20(16)24/h9-12,21-24H,3-8H2,1-2H3",INCHI,na,na,33453,bmse010445,1
"InChI=1S/C20H26O6/c1-25-17-11-13(5-3-7-21)9-15(19(17)23)16-10-14(6-4-8-22)12-18(26-2)20(16)24/h9-12,21-24H,3-8H2,1-2H3",INCHI,ALATIS,3.003,33453,bmse010445,1
"InChI=1/C38H42O14/c1-20(39)46-19-35(38(51-23(4)42)26-10-12-30(50-22(3)41)33(16-26)44-6)52-31-13-9-25(15-34(31)45-7)37-28-18-47-36(27(28)17-48-37)24-8-11-29(49-21(2)40)32(14-24)43-5/h8-16,27-28,35-38H,17-19H2,1-7H3",INCHI,na,na,33490,bmse010447,1
"InChI=1S/C38H42O14/c1-20(39)46-19-35(38(51-23(4)42)26-10-12-30(50-22(3)41)33(16-26)44-6)52-31-13-9-25(15-34(31)45-7)37-28-18-47-36(27(28)17-48-37)24-8-11-29(49-21(2)40)32(14-24)43-5/h8-16,27-28,35-38H,17-19H2,1-7H3/t27-,28-,35+,36-,37-,38+/m1/s1",INCHI,ALATIS,3.003,33490,bmse010447,1
"InChI=1/C19H24O10/c1-10(20)26-9-17(27-11(2)21)18(28-12(3)22)14-7-15(24-5)19(29-13(4)23)16(8-14)25-6/h7-8,17-18H,9H2,1-6H3",INCHI,na,na,33504,bmse010448,1
"InChI=1S/C19H24O10/c1-10(20)26-9-17(27-11(2)21)18(28-12(3)22)14-7-15(24-5)19(29-13(4)23)16(8-14)25-6/h7-8,17-18H,9H2,1-6H3/t17-,18+/m0/s1",INCHI,ALATIS,3.003,33504,bmse010448,1
"InChI=1/C38H44O13/c1-10-29(47-21(4)40)25-14-27-28-15-26(30(11-2)48-22(5)41)18-34(45-9)38(28)51-36(24-12-13-31(49-23(6)42)32(16-24)43-7)35(19-46-20(3)39)50-37(27)33(17-25)44-8/h12-18,29-30,35-36H,10-11,19H2,1-9H3",INCHI,na,na,33544,bmse010450,1
"InChI=1S/C38H44O13/c1-10-29(47-21(4)40)25-14-27-28-15-26(30(11-2)48-22(5)41)18-34(45-9)38(28)51-36(24-12-13-31(49-23(6)42)32(16-24)43-7)35(19-46-20(3)39)50-37(27)33(17-25)44-8/h12-18,29-30,35-36H,10-11,19H2,1-9H3/t29-,30+,35-,36+/m0/s1",INCHI,ALATIS,3.003,33544,bmse010450,1
"InChI=1/C10H14O4/c1-6(11)10(13)7-3-4-8(12)9(5-7)14-2/h3-6,10-13H,1-2H3",INCHI,na,na,33564,bmse010451,1
"InChI=1S/C10H14O4/c1-6(11)10(13)7-3-4-8(12)9(5-7)14-2/h3-6,10-13H,1-2H3/t6-,10-/m0/s1",INCHI,ALATIS,3.003,33564,bmse010451,1
"InChI=1/C12H16O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-5,7-8,13H,6H2,1-3H3/b5-4+",INCHI,na,na,33684,bmse010457,1
"InChI=1S/C12H16O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-5,7-8,13H,6H2,1-3H3/b5-4+",INCHI,ALATIS,3.003,33684,bmse010457,1
"InChI=1/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+",INCHI,na,na,33704,bmse010458,1
"InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m0/s1",INCHI,ALATIS,3.003,33704,bmse010458,1
"InChI=1/C18H18O4/c1-21-17-11-13(7-9-15(17)19)5-3-4-6-14-8-10-16(20)18(12-14)22-2/h3-12,19-20H,1-2H3/b5-3+,6-4+",INCHI,na,na,33724,bmse010459,1
"InChI=1S/C18H18O4/c1-21-17-11-13(7-9-15(17)19)5-3-4-6-14-8-10-16(20)18(12-14)22-2/h3-12,19-20H,1-2H3/b5-3+,6-4+",INCHI,ALATIS,3.003,33724,bmse010459,1
"InChI=1/C17H16O4/c1-20-16-12-13(9-10-15(16)18)6-5-11-21-17(19)14-7-3-2-4-8-14/h2-10,12,18H,11H2,1H3/b6-5+",INCHI,na,na,33744,bmse010460,1
"InChI=1S/C17H16O4/c1-20-16-12-13(9-10-15(16)18)6-5-11-21-17(19)14-7-3-2-4-8-14/h2-10,12,18H,11H2,1H3/b6-5+",INCHI,ALATIS,3.003,33744,bmse010460,1
"InChI=1/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+",INCHI,na,na,33764,bmse010461,1
"InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20-/m0/s1",INCHI,ALATIS,3.003,33764,bmse010461,1
"InChI=1/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+",INCHI,na,na,33784,bmse010462,1
"InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20-/m0/s1",INCHI,ALATIS,3.003,33784,bmse010462,1
"InChI=1/C24H26O8/c1-5-31-22(26)10-8-16-11-17(23(27)21(14-16)30-4)18(24(28)32-6-2)12-15-7-9-19(25)20(13-15)29-3/h7-14,25,27H,5-6H2,1-4H3/b10-8+,18-12-",INCHI,na,na,33821,bmse010464,1
"InChI=1S/C24H26O8/c1-5-31-21(26)12-9-16-8-11-19(29-3)23(27)22(16)17(24(28)32-6-2)13-15-7-10-18(25)20(14-15)30-4/h7-14,25,27H,5-6H2,1-4H3/b12-9+,17-13+",INCHI,ALATIS,3.003,33821,bmse010464,1
"InChI=1/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+",INCHI,na,na,33841,bmse010465,1
"InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+/t15-,19+/m0/s1",INCHI,ALATIS,3.003,33841,bmse010465,1
"InChI=1/C20H20O7/c1-24-15-7-10(3-5-13(15)21)18-12-9-26-19(17(12)20(23)27-18)11-4-6-14(22)16(8-11)25-2/h3-8,12,17-19,21-22H,9H2,1-2H3",INCHI,na,na,33909,bmse010469,1
"InChI=1S/C20H20O7/c1-24-15-7-10(3-5-13(15)21)18-12-9-26-19(17(12)20(23)27-18)11-4-6-14(22)16(8-11)25-2/h3-8,12,17-19,21-22H,9H2,1-2H3/t12-,17+,18+,19-/m1/s1",INCHI,ALATIS,3.003,33909,bmse010469,1
"InChI=1/C20H20O7/c1-24-15-7-10(3-5-13(15)21)18-12-9-26-19(17(12)20(23)27-18)11-4-6-14(22)16(8-11)25-2/h3-8,12,17-19,21-22H,9H2,1-2H3",INCHI,na,na,33946,bmse010471,1
"InChI=1S/C20H20O7/c1-24-15-7-10(3-5-13(15)21)18-12-9-26-19(17(12)20(23)27-18)11-4-6-14(22)16(8-11)25-2/h3-8,12,17-19,21-22H,9H2,1-2H3/t12-,17+,18+,19-/m1/s1",INCHI,ALATIS,3.003,33946,bmse010471,1
"InChI=1/C24H24O9/c1-12(25)31-17-7-5-14(9-19(17)28-3)22-16-11-30-23(21(16)24(27)33-22)15-6-8-18(32-13(2)26)20(10-15)29-4/h5-10,16,21-23H,11H2,1-4H3",INCHI,na,na,33966,bmse010472,1
"InChI=1S/C24H24O9/c1-12(25)31-17-7-5-14(9-19(17)28-3)22-16-11-30-23(21(16)24(27)33-22)15-6-8-18(32-13(2)26)20(10-15)29-4/h5-10,16,21-23H,11H2,1-4H3/t16-,21+,22+,23-/m1/s1",INCHI,ALATIS,3.003,33966,bmse010472,1
"InChI=1/C20H18O8/c1-26-15-8-10(3-5-13(15)21)7-12-17(19(23)24)18(28-20(12)25)11-4-6-14(22)16(9-11)27-2/h3-9,17-18,21-22H,1-2H3,(H,23,24)/b12-7-/t17-,18+/m1/s1/f/h23H",INCHI,na,na,33986,bmse010473,1
"InChI=1S/C20H18O8/c1-26-15-8-10(3-5-13(15)21)7-12-17(19(23)24)18(28-20(12)25)11-4-6-14(22)16(9-11)27-2/h3-9,17-18,21-22H,1-2H3,(H,23,24)/b12-7-/t17-,18+/m1/s1",INCHI,ALATIS,3.003,33986,bmse010473,1
"InChI=1/C21H20O8/c1-26-16-9-11(4-6-14(16)22)8-13-18(21(25)28-3)19(29-20(13)24)12-5-7-15(23)17(10-12)27-2/h4-10,18-19,22-23H,1-3H3/b13-8+/t18-,19+/m1/s1",INCHI,na,na,34003,bmse010474,1
"InChI=1S/C21H20O8/c1-26-16-9-11(4-6-14(16)22)8-13-18(21(25)28-3)19(29-20(13)24)12-5-7-15(23)17(10-12)27-2/h4-10,18-19,22-23H,1-3H3/b13-8-/t18-,19+/m1/s1",INCHI,ALATIS,3.003,34003,bmse010474,1
"InChI=1/C20H22O7/c1-5-25-13(2)26-20-18(24-4)9-15(12-22)10-19(20)27-16-7-6-14(11-21)8-17(16)23-3/h6-13H,5H2,1-4H3",INCHI,na,na,34023,bmse010475,1
"InChI=1S/C20H22O7/c1-5-25-13(2)26-20-18(24-4)9-15(12-22)10-19(20)27-16-7-6-14(11-21)8-17(16)23-3/h6-13H,5H2,1-4H3/t13-/m1/s1",INCHI,ALATIS,3.003,34023,bmse010475,1
"InChI=1/C16H16O6/c1-20-13-5-10(8-17)3-4-12(13)22-15-7-11(9-18)6-14(21-2)16(15)19/h3-7,9,17,19H,8H2,1-2H3",INCHI,na,na,34037,bmse010476,1
"InChI=1S/C16H16O6/c1-20-13-5-10(8-17)3-4-12(13)22-15-7-11(9-18)6-14(21-2)16(15)19/h3-7,9,17,19H,8H2,1-2H3",INCHI,ALATIS,3.003,34037,bmse010476,1
"InChI=1/C22H24O8/c1-4-29-22(26)21(20(25)15-8-9-16(24)18(13-15)27-2)30-17-10-7-14(6-5-11-23)12-19(17)28-3/h5-13,20-21,24-25H,4H2,1-3H3/b6-5+",INCHI,na,na,34057,bmse010477,1
"InChI=1S/C22H24O8/c1-4-29-22(26)21(20(25)15-8-9-16(24)18(13-15)27-2)30-17-10-7-14(6-5-11-23)12-19(17)28-3/h5-13,20-21,24-25H,4H2,1-3H3/b6-5+/t20-,21+/m0/s1",INCHI,ALATIS,3.003,34057,bmse010477,1
"InChI=1/C21H24O6/c1-24-17-7-6-14(11-18(17)25-2)20-16(12-23)15-9-13(5-4-8-22)10-19(26-3)21(15)27-20/h4-7,9-11,16,20,22-23H,8,12H2,1-3H3/b5-4+",INCHI,na,na,34130,bmse010483,1
"InChI=1S/C21H24O6/c1-24-17-7-6-14(11-18(17)25-2)20-16(12-23)15-9-13(5-4-8-22)10-19(26-3)21(15)27-20/h4-7,9-11,16,20,22-23H,8,12H2,1-3H3/b5-4+/t16-,20+/m0/s1",INCHI,ALATIS,3.003,34130,bmse010483,1
"InChI=1/C20H18O8/c1-27-16-9-11(3-5-15(16)21)8-14(20(25)26)13-7-12(4-6-18(22)23)10-17(28-2)19(13)24/h3-10,21,24H,1-2H3,(H,22,23)(H,25,26)/b6-4+,14-8+/f/h22,25H",INCHI,na,na,34144,bmse010484,1
"InChI=1S/C20H18O8/c1-27-15-7-4-12(5-8-17(22)23)18(19(15)24)13(20(25)26)9-11-3-6-14(21)16(10-11)28-2/h3-10,21,24H,1-2H3,(H,22,23)(H,25,26)/b8-5+,13-9+",INCHI,ALATIS,3.003,34144,bmse010484,1
"InChI=1/C14H16O5/c1-3-18-14(16)10-19-12-7-6-11(5-4-8-15)9-13(12)17-2/h4-9H,3,10H2,1-2H3/b5-4-",INCHI,na,na,34161,bmse010485,1
"InChI=1S/C14H16O5/c1-3-18-14(16)10-19-12-7-6-11(5-4-8-15)9-13(12)17-2/h4-9H,3,10H2,1-2H3/b5-4+",INCHI,ALATIS,3.003,34161,bmse010485,1
"InChI=1/C20H18O8/c1-27-15-9-11(3-5-17(21)22)7-13(19(15)25)14-8-12(4-6-18(23)24)10-16(28-2)20(14)26/h3-10,25-26H,1-2H3,(H,21,22)(H,23,24)/b5-3+,6-4+/f/h21,23H",INCHI,na,na,34175,bmse010486,1
"InChI=1S/C20H18O8/c1-27-15-9-11(3-5-17(21)22)7-13(19(15)25)14-8-12(4-6-18(23)24)10-16(28-2)20(14)26/h3-10,25-26H,1-2H3,(H,21,22)(H,23,24)/b5-3+,6-4+",INCHI,ALATIS,3.003,34175,bmse010486,1
"InChI=1/C48H52O16/c1-27(49)57-19-9-10-31-11-15-39(41(20-31)53-5)63-45(26-58-28(2)50)48(34-14-17-38(62-30(4)52)43(23-34)55-7)64-40-18-13-33(22-44(40)56-8)47-36-25-59-46(35(36)24-60-47)32-12-16-37(61-29(3)51)42(21-32)54-6/h9-18,20-23,35-36,45-48H,19,24-26H2,1-8H3/b10-9+/t35-,36-,45+,46+,47+,48-/m1/s1",INCHI,na,na,34192,bmse010487,1
"InChI=1S/C50H56O16/c1-29(51)59-21-11-12-33-13-17-39(41(22-33)55-7)65-45(26-60-30(2)52)46(34-14-18-37(63-31(3)53)42(23-34)56-8)66-40-20-16-36(25-44(40)58-10)48-50(6)28-61-47(49(50,5)27-62-48)35-15-19-38(64-32(4)54)43(24-35)57-9/h11-20,22-25,45-48H,21,26-28H2,1-10H3/b12-11+/t45-,46+,47-,48-,49-,50-/m0/s1",INCHI,ALATIS,3.003,34192,bmse010487,1
"InChI=1/C39H36O10/c1-44-33-17-12-28(23-34(33)45-2)38-32(24-48-37(43)19-11-26-8-15-30(41)16-9-26)31-21-27(22-35(46-3)39(31)49-38)5-4-20-47-36(42)18-10-25-6-13-29(40)14-7-25/h4-19,21-23,32,38,40-41H,20,24H2,1-3H3/b5-4+,18-10+,19-11+/t32-,38?/m1/s1",INCHI,na,na,34212,bmse010488,1
"InChI=1S/C39H36O10/c1-44-33-19-13-28(23-34(33)45-2)37-32(24-48-36(43)21-11-26-8-16-30(41)17-9-26)31-18-12-27(38(46-3)39(31)49-37)5-4-22-47-35(42)20-10-25-6-14-29(40)15-7-25/h4-21,23,32,37,40-41H,22,24H2,1-3H3/b5-4+,20-10+,21-11+/t32-,37+/m1/s1",INCHI,ALATIS,3.003,34212,bmse010488,1
"InChI=1/C43H40O12/c1-27(44)53-33-15-8-29(9-16-33)12-20-40(46)51-22-6-7-31-23-35-36(26-52-41(47)21-13-30-10-17-34(18-11-30)54-28(2)45)42(55-43(35)39(24-31)50-5)32-14-19-37(48-3)38(25-32)49-4/h6-21,23-25,36,42H,22,26H2,1-5H3/b7-6+,20-12+,21-13+/t36-,42?/m1/s1",INCHI,na,na,34232,bmse010489,1
"InChI=1S/C43H40O12/c1-27(44)53-33-16-8-29(9-17-33)12-22-39(46)51-24-6-7-31-14-20-35-36(26-52-40(47)23-13-30-10-18-34(19-11-30)54-28(2)45)41(55-43(35)42(31)50-5)32-15-21-37(48-3)38(25-32)49-4/h6-23,25,36,41H,24,26H2,1-5H3/b7-6+,22-12+,23-13+/t36-,41+/m1/s1",INCHI,ALATIS,3.003,34232,bmse010489,1
"InChI=1/C29H32O11/c1-15(30)36-13-22-9-21-11-26(35-6)28(40-19(5)34)12-23(21)29(24(22)14-37-16(2)31)20-7-8-25(38-17(3)32)27(10-20)39-18(4)33/h7-8,10-12,22,24,29H,9,13-14H2,1-6H3/t22-,24-,29-/m0/s1",INCHI,na,na,34252,bmse010490,1
"InChI=1S/C29H32O11/c1-15(30)36-13-22-9-21-11-26(35-6)28(40-19(5)34)12-23(21)29(24(22)14-37-16(2)31)20-7-8-25(38-17(3)32)27(10-20)39-18(4)33/h7-8,10-12,22,24,29H,9,13-14H2,1-6H3/t22-,24-,29-/m0/s1",INCHI,ALATIS,3.003,34252,bmse010490,1
"InChI=1/C33H34O12/c1-20(34)42-25-14-11-23(12-15-25)13-16-31(37)41-19-30(45-27-10-8-7-9-26(27)38-4)32(43-21(2)35)24-17-28(39-5)33(44-22(3)36)29(18-24)40-6/h7-18,30,32H,19H2,1-6H3/b16-13+/t30-,32-/m1/s1",INCHI,na,na,34266,bmse010492,1
"InChI=1S/C33H34O12/c1-20(34)42-25-14-11-23(12-15-25)13-16-31(37)41-19-30(45-27-10-8-7-9-26(27)38-4)32(43-21(2)35)24-17-28(39-5)33(44-22(3)36)29(18-24)40-6/h7-18,30,32H,19H2,1-6H3/b16-13+/t30-,32-/m1/s1",INCHI,ALATIS,3.003,34266,bmse010492,1
"InChI=1/C27H28O9/c1-32-20-6-4-5-7-21(20)36-24(16-35-25(29)13-10-17-8-11-19(28)12-9-17)26(30)18-14-22(33-2)27(31)23(15-18)34-3/h4-15,24,26,28,30-31H,16H2,1-3H3/b13-10+/t24-,26-/m1/s1",INCHI,na,na,34283,bmse010493,1
"InChI=1S/C27H28O9/c1-32-20-6-4-5-7-21(20)36-24(16-35-25(29)13-10-17-8-11-19(28)12-9-17)26(30)18-14-22(33-2)27(31)23(15-18)34-3/h4-15,24,26,28,30-31H,16H2,1-3H3/b13-10+/t24-,26-/m1/s1",INCHI,ALATIS,3.003,34283,bmse010493,1
"InChI=1/C33H34O12/c1-20(34)42-25-14-11-23(12-15-25)13-16-31(37)41-19-30(45-27-10-8-7-9-26(27)38-4)32(43-21(2)35)24-17-28(39-5)33(44-22(3)36)29(18-24)40-6/h7-18,30,32H,19H2,1-6H3/b16-13+/t30-,32+/m1/s1",INCHI,na,na,34303,bmse010494,1
"InChI=1S/C33H34O12/c1-20(34)42-25-14-11-23(12-15-25)13-16-31(37)41-19-30(45-27-10-8-7-9-26(27)38-4)32(43-21(2)35)24-17-28(39-5)33(44-22(3)36)29(18-24)40-6/h7-18,30,32H,19H2,1-6H3/b16-13+/t30-,32+/m1/s1",INCHI,ALATIS,3.003,34303,bmse010494,1
"InChI=1/C27H28O9/c1-32-20-6-4-5-7-21(20)36-24(16-35-25(29)13-10-17-8-11-19(28)12-9-17)26(30)18-14-22(33-2)27(31)23(15-18)34-3/h4-15,24,26,28,30-31H,16H2,1-3H3/b13-10+/t24-,26+/m1/s1",INCHI,na,na,34323,bmse010495,1
"InChI=1S/C27H28O9/c1-32-20-6-4-5-7-21(20)36-24(16-35-25(29)13-10-17-8-11-19(28)12-9-17)26(30)18-14-22(33-2)27(31)23(15-18)34-3/h4-15,24,26,28,30-31H,16H2,1-3H3/b13-10+/t24-,26+/m1/s1",INCHI,ALATIS,3.003,34323,bmse010495,1
"InChI=1/C21H24O9/c1-12(23)29-21-16(27-4)9-13(10-17(21)28-5)19(24)18(11-22)30-20-14(25-2)7-6-8-15(20)26-3/h6-10,18,22H,11H2,1-5H3",INCHI,na,na,34343,bmse010496,1
"InChI=1S/C21H24O9/c1-12(23)29-21-16(27-4)9-13(10-17(21)28-5)19(24)18(11-22)30-20-14(25-2)7-6-8-15(20)26-3/h6-10,18,22H,11H2,1-5H3/t18-/m0/s1",INCHI,ALATIS,3.003,34343,bmse010496,1
"InChI=1S/C46H50O18/c1-25(47)57-23-41(63-37-17-13-11-15-35(37)53-7)43(59-27(3)49)31-19-33(45(61-29(5)51)39(21-31)55-9)34-20-32(22-40(56-10)46(34)62-30(6)52)44(60-28(4)50)42(24-58-26(2)48)64-38-18-14-12-16-36(38)54-8/h11-22,41-44H,23-24H2,1-10H3",INCHI,na,na,34374,bmse010498,1
"InChI=1S/C46H50O18/c1-25(47)57-23-41(63-37-17-13-11-15-35(37)53-7)43(59-27(3)49)31-19-33(45(61-29(5)51)39(21-31)55-9)34-20-32(22-40(56-10)46(34)62-30(6)52)44(60-28(4)50)42(24-58-26(2)48)64-38-18-14-12-16-36(38)54-8/h11-22,41-44H,23-24H2,1-10H3/t41-,42-,43-,44-/m1/s1",INCHI,ALATIS,3.003,34374,bmse010498,1
"InChI=1/C39H44O16/c1-21(40)49-19-30(27-10-13-31(51-23(3)42)34(16-27)46-7)38(53-25(5)44)28-11-15-33(36(17-28)48-9)55-37(20-50-22(2)41)39(54-26(6)45)29-12-14-32(52-24(4)43)35(18-29)47-8/h10-18,30,37-39H,19-20H2,1-9H3",INCHI,na,na,34388,bmse010499,1
"InChI=1S/C39H44O16/c1-21(40)49-19-30(27-10-13-31(51-23(3)42)34(16-27)46-7)38(53-25(5)44)28-11-15-33(36(17-28)48-9)55-37(20-50-22(2)41)39(54-26(6)45)29-12-14-32(52-24(4)43)35(18-29)47-8/h10-18,30,37-39H,19-20H2,1-9H3/t30-,37-,38+,39-/m0/s1",INCHI,ALATIS,3.003,34388,bmse010499,1
"InChI=1/C34H36O11/c1-22(35)43-21-31(45-28-15-9-24(19-29(28)39-3)11-18-33(37)42-6)34(25-12-16-27(38-2)30(20-25)40-4)44-26-13-7-23(8-14-26)10-17-32(36)41-5/h7-20,31,34H,21H2,1-6H3/b17-10+,18-11+",INCHI,na,na,34402,bmse010502,1
"InChI=1S/C34H36O11/c1-22(35)43-21-31(45-28-15-9-24(19-29(28)39-3)11-18-33(37)42-6)34(25-12-16-27(38-2)30(20-25)40-4)44-26-13-7-23(8-14-26)10-17-32(36)41-5/h7-20,31,34H,21H2,1-6H3/b17-10+,18-11+/t31-,34+/m0/s1",INCHI,ALATIS,3.003,34402,bmse010502,1
"InChI=1/C21H24O6/c1-15(22)25-12-11-19(27-16(2)23)18-9-10-20(21(13-18)24-3)26-14-17-7-5-4-6-8-17/h4-10,13,19H,11-12,14H2,1-3H3",INCHI,na,na,34416,bmse010504,1
"InChI=1S/C21H24O6/c1-15(22)25-12-11-19(27-16(2)23)18-9-10-20(21(13-18)24-3)26-14-17-7-5-4-6-8-17/h4-10,13,19H,11-12,14H2,1-3H3/t19-/m0/s1",INCHI,ALATIS,3.003,34416,bmse010504,1
"InChI=1/C20H18O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-12,23-24H,1-2H3/b15-7-,16-8-",INCHI,na,na,34444,bmse010506,1
"InChI=1S/C20H18O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-12,23-24H,1-2H3/b15-7+,16-8+",INCHI,ALATIS,3.003,34444,bmse010506,1
"InChI=1/C18H18O6/c1-21-15-5-4-6-16(22-2)18(15)24-13(11-19)9-12-7-8-14(20)17(10-12)23-3/h4-11,20H,1-3H3/b13-9-",INCHI,na,na,34458,bmse010507,1
"InChI=1S/C18H18O6/c1-21-15-5-4-6-16(22-2)18(15)24-13(11-19)9-12-7-8-14(20)17(10-12)23-3/h4-11,20H,1-3H3/b13-9+",INCHI,ALATIS,3.003,34458,bmse010507,1
"InChI=1/C14H18O2S2/c1-4-17-13-7-9-6-12(16-3)11(15)8-10(9)14(13)18-5-2/h6,8,15H,4-5,7H2,1-3H3",INCHI,na,na,34472,bmse010508,1
"InChI=1S/C14H18O2S2/c1-4-17-13-7-9-6-12(16-3)11(15)8-10(9)14(13)18-5-2/h6,8,15H,4-5,7H2,1-3H3",INCHI,ALATIS,3.003,34472,bmse010508,1
"InChI=1/C27H30O8/c1-5-33-27(29)26(35-25-21(30-2)12-9-13-22(25)31-3)24(28)19-14-15-20(23(16-19)32-4)34-17-18-10-7-6-8-11-18/h6-16,24,26,28H,5,17H2,1-4H3",INCHI,na,na,34500,bmse010510,1
"InChI=1S/C27H30O8/c1-5-33-27(29)26(35-25-21(30-2)12-9-13-22(25)31-3)24(28)19-14-15-20(23(16-19)32-4)34-17-18-10-7-6-8-11-18/h6-16,24,26,28H,5,17H2,1-4H3/t24-,26+/m1/s1",INCHI,ALATIS,3.003,34500,bmse010510,1
"InChI=1/C27H30O8/c1-5-33-27(29)26(35-21-14-10-9-13-20(21)30-2)24(28)19-15-22(31-3)25(23(16-19)32-4)34-17-18-11-7-6-8-12-18/h6-16,24,26,28H,5,17H2,1-4H3",INCHI,na,na,34514,bmse010511,1
"InChI=1S/C27H30O8/c1-5-33-27(29)26(35-21-14-10-9-13-20(21)30-2)24(28)19-15-22(31-3)25(23(16-19)32-4)34-17-18-11-7-6-8-12-18/h6-16,24,26,28H,5,17H2,1-4H3/t24-,26+/m1/s1",INCHI,ALATIS,3.003,34514,bmse010511,1
"InChI=1/C18H20O6/c1-21-14-6-4-5-7-15(14)24-13(11-19)8-12-9-16(22-2)18(20)17(10-12)23-3/h4-10,19-20H,11H2,1-3H3/b13-8-",INCHI,na,na,34542,bmse010514,1
"InChI=1S/C18H20O6/c1-21-14-6-4-5-7-15(14)24-13(11-19)8-12-9-16(22-2)18(20)17(10-12)23-3/h4-10,19-20H,11H2,1-3H3/b13-8-",INCHI,ALATIS,3.003,34542,bmse010514,1
"InChI=1/C22H22O8/c1-27-17-7-13(8-18(28-2)21(17)25)5-15(11-23)16(12-24)6-14-9-19(29-3)22(26)20(10-14)30-4/h5-12,25-26H,1-4H3/b15-5-,16-6-",INCHI,na,na,34556,bmse010515,1
"InChI=1S/C22H22O8/c1-27-17-7-13(8-18(28-2)21(17)25)5-15(11-23)16(12-24)6-14-9-19(29-3)22(26)20(10-14)30-4/h5-12,25-26H,1-4H3/b15-5+,16-6+",INCHI,ALATIS,3.003,34556,bmse010515,1
InChI=1,INCHI,na,na,34570,bmse010516,1
"InChI=1S/C31H36O11/c1-37-23-12-18(30-21(15-33)20-10-17(6-5-9-32)11-26(40-4)31(20)42-30)7-8-22(23)41-27(16-34)28(35)19-13-24(38-2)29(36)25(14-19)39-3/h5-8,10-14,21,27-28,30,32-36H,9,15-16H2,1-4H3/b6-5+/t21-,27-,28-,30+/m0/s1",INCHI,ALATIS,3.003,34570,bmse010516,1
"InChI=1/C37H40O14/c1-19(38)46-17-28(24-9-11-30(48-21(3)40)32(14-24)43-6)36(50-23(5)42)26-13-27-29(18-47-20(2)39)35(51-37(27)34(16-26)45-8)25-10-12-31(49-22(4)41)33(15-25)44-7/h9-16,28-29,35-36H,17-18H2,1-8H3",INCHI,na,na,34584,bmse010517,1
"InChI=1S/C37H40O14/c1-19(38)46-17-28(24-9-11-30(48-21(3)40)32(14-24)43-6)36(50-23(5)42)26-13-27-29(18-47-20(2)39)35(51-37(27)34(16-26)45-8)25-10-12-31(49-22(4)41)33(15-25)44-7/h9-16,28-29,35-36H,17-18H2,1-8H3/t28-,29-,35+,36+/m0/s1",INCHI,ALATIS,3.003,34584,bmse010517,1
"InChI=1/C18H20O6/c1-22-15-8-5-13(9-16(15)23-2)18(21)17(11-20)24-14-6-3-12(10-19)4-7-14/h3-10,17-18,20-21H,11H2,1-2H3",INCHI,na,na,34612,bmse010519,1
"InChI=1S/C18H20O6/c1-22-15-8-5-13(9-16(15)23-2)18(21)17(11-20)24-14-6-3-12(10-19)4-7-14/h3-10,17-18,20-21H,11H2,1-2H3/t17-,18-/m0/s1",INCHI,ALATIS,3.003,34612,bmse010519,1
"InChI=1/C18H22O7/c1-22-13-5-4-6-14(23-2)18(13)25-16(10-19)17(21)11-7-8-12(20)15(9-11)24-3/h4-9,16-17,19-21H,10H2,1-3H3",INCHI,na,na,34629,bmse010520,1
"InChI=1S/C18H22O7/c1-22-13-5-4-6-14(23-2)18(13)25-16(10-19)17(21)11-7-8-12(20)15(9-11)24-3/h4-9,16-17,19-21H,10H2,1-3H3/t16-,17-/m0/s1",INCHI,ALATIS,3.003,34629,bmse010520,1
"InChI=1/C19H24O7/c1-11-5-6-13(14(7-11)23-2)26-17(10-20)18(21)12-8-15(24-3)19(22)16(9-12)25-4/h5-9,17-18,20-22H,10H2,1-4H3",INCHI,na,na,34647,bmse010521,1
"InChI=1S/C19H24O7/c1-11-5-6-13(14(7-11)23-2)26-17(10-20)18(21)12-8-15(24-3)19(22)16(9-12)25-4/h5-9,17-18,20-22H,10H2,1-4H3/t17-,18-/m0/s1",INCHI,ALATIS,3.003,34647,bmse010521,1