Type,String,Sf_ID,Entry_ID,Comp_ID
isomeric,C(CN)CN,7,bmse000001,1
canonical,C(CN)CN,7,bmse000001,1
isomeric,C([C@H](C(=O)O)OP(=O)(O)O)OP(=O)(O)O,30,bmse000002,1
canonical,C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O,30,bmse000002,1
canonical,C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)CO)O,55,bmse000003,1
isotoopic,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)CO)O,55,bmse000003,1
isomeric,C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O,76,bmse000004,1
canonical,C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O,76,bmse000004,1
isomeric,C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O,104,bmse000005,1
canonical,C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O,104,bmse000005,1
isomeric,C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,129,bmse000006,1
canonical,C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,129,bmse000006,1
isomeric,C([C@H](C(=O)O)O)OP(=O)(O)O,155,bmse000007,1
canonical,C(C(C(=O)O)O)OP(=O)(O)O,155,bmse000007,1
isomeric,C([C@@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O,177,bmse000008,1
canonical,C(C1C(C(C(C(O1)O)O)O)O)O,177,bmse000008,1
isomeric,C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O,199,bmse000010,1
canonical,C(C1C(C(C(O1)(CO)O)O)O)O,199,bmse000010,1
isomeric,C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O,223,bmse000011,1
canonical,C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O,223,bmse000011,1
isomeric,C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)OP(=O)(O)O,244,bmse000012,1
canonical,C(C1C(C(C(O1)(CO)O)O)O)OP(=O)(O)O,244,bmse000012,1
isomeric,C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O,271,bmse000013,1
canonical,C(C1C(C(C(C(O1)O)O)O)O)O,271,bmse000013,1
isomeric,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O,294,bmse000015,1
canonical,C(C1C(C(C(C(O1)O)O)O)O)O,294,bmse000015,1
isomeric,C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)OP(=O)(O)O,319,bmse000016,1
canonical,C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O,319,bmse000016,1
isomeric,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O,341,bmse000017,1
canonical,C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O,341,bmse000017,1
isomeric,C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O,365,bmse000018,1
canonical,C(C1C(C(C(C(O1)O)O)O)O)O,365,bmse000018,1
isomeric,C(C[C@H](C(=O)O)N)CN,388,bmse000019,1
canonical,C(CC(C(=O)O)N)CN,388,bmse000019,1
isomeric,C1[C@H]([C@H]([C@H](C(O1)(CO)O)O)O)O,412,bmse000020,1
canonical,C1C(C(C(C(O1)(CO)O)O)O)O,412,bmse000020,1
isomeric,C1[C@H]([C@@H]([C@H](C(O1)(CO)O)O)O)O,434,bmse000022,1
canonical,C1C(C(C(C(O1)(CO)O)O)O)O,434,bmse000022,1
isomeric,C1[C@H]([C@@H]([C@@H](C(O1)(CO)O)O)O)O,457,bmse000023,1
canonical,C1C(C(C(C(O1)(CO)O)O)O)O,457,bmse000023,1
isomeric,C([C@@H]([C@H](C(=O)O)O)C(=O)O)C(=O)O,481,bmse000025,1
canonical,C(C(C(C(=O)O)O)C(=O)O)C(=O)O,481,bmse000025,1
isomeric,C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O,503,bmse000026,1
canonical,C1C(C(C(C(O1)O)O)O)O,503,bmse000026,1
isomeric,C1[C@H]([C@@H](C(O1)(CO)O)O)O,527,bmse000027,1
canonical,C1C(C(C(O1)(CO)O)O)O,527,bmse000027,1
isomeric,C[C@@H](C(=O)O)N,548,bmse000028,1
canonical,CC(C(=O)O)N,548,bmse000028,1
isomeric,C(C[C@@H](C(=O)O)N)CN=C(N)N,571,bmse000029,1
canonical,C(CC(C(=O)O)N)CN=C(N)N,571,bmse000029,1
isomeric,C([C@@H](C(=O)O)N)C(=O)N,596,bmse000030,1
canonical,C(C(C(=O)O)N)C(=O)N,596,bmse000030,1
isomeric,C([C@@H](C(=O)O)N)C(=O)O,621,bmse000031,1
canonical,C(C(C(=O)O)N)C(=O)O,621,bmse000031,1
isomeric,C(C[C@@H](C(=O)O)N)CNC(=O)N,644,bmse000032,1
canonical,C(CC(C(=O)O)N)CNC(=O)N,644,bmse000032,1
isomeric,C(CSC[C@H](C(=O)O)N)[C@@H](C(=O)O)N,669,bmse000033,1
canonical,C(CSCC(C(=O)O)N)C(C(=O)O)N,669,bmse000033,1
isomeric,C([C@@H](C(=O)O)N)S,691,bmse000034,1
canonical,C(C(C(=O)O)N)S,691,bmse000034,1
isomeric,C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N,715,bmse000035,1
canonical,C(C(C(=O)O)N)SSCC(C(=O)O)N,715,bmse000035,1
isomeric,C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O,742,bmse000036,1
canonical,CC1C(C(C(C(O1)O)O)O)O,742,bmse000036,1
isomeric,C(CC(=O)O)C(C(=O)O)N,764,bmse000037,1
canonical,C(CC(=O)O)C(C(=O)O)N,764,bmse000037,1
isomeric,C(CC(=O)N)[C@@H](C(=O)O)N,789,bmse000038,1
canonical,C(CC(=O)N)C(C(=O)O)N,789,bmse000038,1
isomeric,C1=C(NC=N1)C[C@@H](C(=O)O)N,812,bmse000039,1
canonical,C1=C(NC=N1)CC(C(=O)O)N,812,bmse000039,1
isomeric,C(CO)[C@@H](C(=O)O)N,833,bmse000040,1
canonical,C(CO)C(C(=O)O)N,833,bmse000040,1
isomeric,CC[C@H](C)[C@@H](C(=O)O)N,855,bmse000041,1
canonical,CCC(C)C(C(=O)O)N,855,bmse000041,1
isomeric,CC(C)C[C@@H](C(=O)O)N,878,bmse000042,1
canonical,CC(C)CC(C(=O)O)N,878,bmse000042,1
isomeric,C(CCN)C[C@@H](C(=O)O)N,902,bmse000043,1
canonical,C(CCN)CC(C(=O)O)N,902,bmse000043,1
isomeric,CSCC[C@@H](C(=O)O)N,926,bmse000044,1
canonical,CSCCC(C(=O)O)N,926,bmse000044,1
isomeric,C1=CC=C(C=C1)C[C@@H](C(=O)O)N,951,bmse000045,1
canonical,C1=CC=C(C=C1)CC(C(=O)O)N,951,bmse000045,1
isomeric,C(C(C(=O)O)O)C(=O)O,976,bmse000046,1
canonical,C(C(C(=O)O)O)C(=O)O,976,bmse000046,1
isomeric,C1C[C@@H](NC1)C(=O)O,1000,bmse000047,1
canonical,C1CC(NC1)C(=O)O,1000,bmse000047,1
isomeric,C([C@@H](C(=O)O)N)O,1024,bmse000048,1
canonical,C(C(C(=O)O)N)O,1024,bmse000048,1
isomeric,C[C@H]([C@@H](C(=O)O)N)O,1045,bmse000049,1
canonical,CC(C(C(=O)O)N)O,1045,bmse000049,1
isomeric,C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N,1066,bmse000050,1
canonical,C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N,1066,bmse000050,1
isomeric,C1=CC(=CC=C1C[C@@H](C(=O)O)N)O,1086,bmse000051,1
canonical,C1=CC(=CC=C1CC(C(=O)O)N)O,1086,bmse000051,1
isomeric,CC(C)[C@@H](C(=O)O)N,1114,bmse000052,1
canonical,CC(C)C(C(=O)O)N,1114,bmse000052,1
isomeric,C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N,1135,bmse000053,1
canonical,C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N,1135,bmse000053,1
isomeric,C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O,1161,bmse000054,1
canonical,C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O,1161,bmse000054,1
isomeric,C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O,1189,bmse000055,1
canonical,C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O,1189,bmse000055,1
isomeric,CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O,1216,bmse000056,1
canonical,CC(=O)NC1C(C(C(OC1O)CO)O)O,1216,bmse000056,1
isomeric,CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O,1238,bmse000057,1
canonical,CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O,1238,bmse000057,1
isomeric,C(COC(=O)CCC(=O)O)[C@@H](C(=O)O)N,1260,bmse000058,1
canonical,C(COC(=O)CCC(=O)O)C(C(=O)O)N,1260,bmse000058,1
isomeric,C[S+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O,1282,bmse000059,1
canonical,C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O,1282,bmse000059,1
isomeric,C1=NC2=C(N1)C(=NC=N2)N,1303,bmse000060,1
canonical,C1=NC2=C(N1)C(=NC=N2)N,1303,bmse000060,1
isomeric,C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,1330,bmse000061,1
canonical,C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O,1330,bmse000061,1
isomeric,C(C(C(C(CO)O)O)O)O,1356,bmse000062,1
canonical,C(C(C(C(CO)O)O)O)O,1356,bmse000062,1
isomeric,C(CCN=C(N)N)CN,1379,bmse000063,1
canonical,C(CCN=C(N)N)CN,1379,bmse000063,1
isomeric,C(CC(=O)O)C(=O)C(=O)O,1403,bmse000064,1
canonical,C(CC(=O)O)C(=O)C(=O)O,1403,bmse000064,1
isomeric,C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O,1428,bmse000065,1
canonical,C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O,1428,bmse000065,1
isomeric,C1=CC(=CC=C1C(=O)O)N,1452,bmse000066,1
canonical,C1=CC(=CC=C1C(=O)O)N,1452,bmse000066,1
isomeric,C1=CC=C(C(=C1)C(=O)O)N,1475,bmse000067,1
canonical,C1=CC=C(C(=C1)C(=O)O)N,1475,bmse000067,1
isomeric,C([C@@H](C([C@H](CO)O)O)O)O,1498,bmse000068,1
canonical,C(C(C(C(CO)O)O)O)O,1498,bmse000068,1
isomeric,C[N+](C)(C)CC(=O)[O-],1520,bmse000069,1
canonical,C[N+](C)(C)CC(=O)[O-],1520,bmse000069,1
isomeric,C[N+](C)(C)CC=O,1544,bmse000070,1
canonical,C[N+](C)(C)CC=O,1544,bmse000070,1
isomeric,C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O,1566,bmse000071,1
canonical,C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O,1566,bmse000071,1
isomeric,C(CCN)CCN,1588,bmse000072,1
canonical,C(CCN)CCN,1588,bmse000072,1
isomeric,C(CON=C(N)N)[C@@H](C(=O)O)N,1608,bmse000073,1
canonical,C(CON=C(N)N)C(C(=O)O)N,1608,bmse000073,1
isomeric,C[N+](C)(C)CC(CC(=O)[O-])O,1631,bmse000074,1
canonical,C[N+](C)(C)CC(CC(=O)[O-])O,1631,bmse000074,1
isomeric,C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O,1655,bmse000075,1
canonical,C=C(C(=O)O)OC1C=C(C=CC1O)C(=O)O,1655,bmse000075,1
isomeric,C(C(=O)O)C(CC(=O)O)(C(=O)O)O,1677,bmse000076,1
canonical,C(C(=O)O)C(CC(=O)O)(C(=O)O)O,1677,bmse000076,1
isomeric,C1=CC=C2C(=C1)C=CC(=O)O2,1701,bmse000077,1
canonical,C1=CC=C2C(=C1)C=CC(=O)O2,1701,bmse000077,1
isomeric,CN(CC(=O)O)C(=N)N,1723,bmse000078,1
canonical,CN(CC(=O)O)C(=N)N,1723,bmse000078,1
isomeric,CN(CC(=O)O)C(=NP(=O)(O)O)N,1747,bmse000079,1
canonical,CN(CC(=O)O)C(=NP(=O)(O)O)N,1747,bmse000079,1
isomeric,C1C=CC(N1)C(=O)O,1768,bmse000080,1
canonical,C1C=CC(N1)C(=O)O,1768,bmse000080,1
isomeric,C(=C\C(=O)O)/C(=O)O,1790,bmse000083,1
canonical,C(=CC(=O)O)C(=O)O,1790,bmse000083,1
isomeric,C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O,1812,bmse000084,1
canonical,C(C(C(C(C(C(=O)O)O)O)O)O)O,1812,bmse000084,1
isomeric,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O,1834,bmse000086,1
canonical,C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O,1834,bmse000086,1
isomeric,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O,1856,bmse000087,1
canonical,C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O,1856,bmse000087,1
isomeric,C(C(=O)O)N,1878,bmse000089,1
canonical,C(C(=O)O)N,1878,bmse000089,1
isomeric,C1=NC2=C(N1)C(=O)N=C(N2)N,1901,bmse000090,1
canonical,C1=NC2=C(N1)C(=O)N=C(N2)N,1901,bmse000090,1
isomeric,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=NC2=O)N,1923,bmse000091,1
canonical,C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=NC2=O)N,1923,bmse000091,1
isomeric,C1=CC(=CC=C1C(=O)O)O,1950,bmse000092,1
canonical,C1=CC(=CC=C1C(=O)O)O,1950,bmse000092,1
isomeric,C1=CC(=CC(=C1)O)\C=C\C(=O)O,1971,bmse000093,1
canonical,C1=CC(=CC(=C1)O)C=CC(=O)O,1971,bmse000093,1
isomeric,C1=NC2=C(N1)C(=O)N=CN2,1993,bmse000094,1
canonical,C1=NC2=C(N1)C(=O)N=CN2,1993,bmse000094,1
isomeric,C(C(C(CO)O)O)O,2015,bmse000095,1
canonical,C(C(C(CO)O)O)O,2015,bmse000095,1
isomeric,C1=CN=CN1,2037,bmse000096,1
canonical,C1=CN=CN1,2037,bmse000096,1
isomeric,C1=CC=C2C(=C1)C=CN2,2059,bmse000097,1
canonical,C1=CC=C2C(=C1)C=CN2,2059,bmse000097,1
canonical,C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O,2081,bmse000098,1
isotoopic,C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,2081,bmse000098,1
isomeric,C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O,2106,bmse000099,1
canonical,C(C(C(C(C(CO)O)O)O)O)O,2106,bmse000099,1
isomeric,C(C(C(CO)O)O)O,2128,bmse000100,1
canonical,C(C(C(CO)O)O)O,2128,bmse000100,1
isomeric,CC(C)C(=O)C(=O)O,2150,bmse000101,1
canonical,CC(C)C(=O)C(=O)O,2150,bmse000101,1
isomeric,C1(C(C(C(C(C1O)O)O)O)O)O,2172,bmse000102,1
canonical,C1(C(C(C(C(C1O)O)O)O)O)O,2172,bmse000102,1
isomeric,C1(C(C(C(C(C1O)O)O)O)O)O,2194,bmse000103,1
canonical,C1(C(C(C(C(C1O)O)O)O)O)O,2194,bmse000103,1
isomeric,C1=CC(=CN=C1)C(=O)O,2217,bmse000104,1
canonical,C1=CC(=CN=C1)C(=O)O,2217,bmse000104,1
isomeric,CN1CCC[14C@H]1C2=CN=CC=C2,2239,bmse000105,1
canonical,CN1CCCC1C2=CN=CC=C2,2239,bmse000105,1
isomeric,C(=O)(C(=O)O)O,2261,bmse000106,1
canonical,C(=O)(C(=O)O)O,2261,bmse000106,1
isomeric,C=C(C(=O)O)OP(=O)(O)[O-],2279,bmse000107,1
canonical,C=C(C(=O)O)OP(=O)(O)[O-],2279,bmse000107,1
isomeric,C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O,2300,bmse000108,1
canonical,C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O,2300,bmse000108,1
isomeric,C(CCN)CN,2321,bmse000109,1
canonical,C(CCN)CN,2321,bmse000109,1
isomeric,CC1=NC=C(C(=C1O)C=O)CO,2343,bmse000110,1
canonical,CC1=NC=C(C(=C1O)C=O)CO,2343,bmse000110,1
isomeric,CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O,2365,bmse000111,1
canonical,CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O,2365,bmse000111,1
canonical,CC(=O)C(=O)O,2386,bmse000112,1
isomeric,CC(=O)C(=O)O,2386,bmse000112,1
isomeric,C1(C(C(C(C(C1O)O)O)O)O)O,2409,bmse000113,1
canonical,C1(C(C(C(C(C1O)O)O)O)O)O,2409,bmse000113,1
isomeric,C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O,2431,bmse000114,1
canonical,C1C(C(C(C=C1C(=O)O)O)O)O,2431,bmse000114,1
isomeric,C([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O,2454,bmse000115,1
canonical,C(C(C(C(C(CO)O)O)O)O)O,2454,bmse000115,1
isomeric,C(CCNCCCN)CN,2476,bmse000116,1
canonical,C(CCNCCCN)CN,2476,bmse000116,1
isomeric,C(CCNCCCN)CNCCCN,2497,bmse000117,1
canonical,C(CCNCCCN)CNCCCN,2497,bmse000117,1
Isomeric,C(CC(=O)O)C(=O)O,2515,bmse000118,1
Canonical,C(CC(=O)O)C(=O)O,2515,bmse000118,1
isomeric,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)O)O)O)O,2534,bmse000119,1
canonical,C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O,2534,bmse000119,1
isomeric,C(CS(=O)(=O)O)N,2556,bmse000120,1
canonical,C(CS(=O)(=O)O)N,2556,bmse000120,1
isomeric,C(C(C(CO)O)O)O,2578,bmse000121,1
canonical,C(C(C(CO)O)O)O,2578,bmse000121,1
isomeric,C1[C@H](CN[C@@H]1C(=O)O)O,2600,bmse000123,1
canonical,C1C(CNC1C(=O)O)O,2600,bmse000123,1
isomeric,C1=CC=C(C=C1)\C=C\C(=O)O,2626,bmse000124,1
canonical,C1=CC=C(C=C1)C=CC(=O)O,2626,bmse000124,1
isomeric,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O,2648,bmse000125,1
canonical,C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O,2648,bmse000125,1
canonical,C12=C(NC(=O)N1)NC(=O)NC2=O,2671,bmse000126,1
isotoopic,C12=C(NC(=O)N1)NC(=O)NC2=O,2671,bmse000126,1
isomeric,C1=NC2=C(N1)C(=O)NC(=O)N2,2688,bmse000127,1
canonical,C1=NC2=C(N1)C(=O)NC(=O)N2,2688,bmse000127,1
isomeric,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O,2711,bmse000128,1
canonical,C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O,2711,bmse000128,1
isomeric,C([C@@H](C([C@@H](CO)O)O)O)O,2732,bmse000129,1
canonical,C(C(C(C(CO)O)O)O)O,2732,bmse000129,1
isomeric,CC1=NC=C(C(=C1O)CN)CO,2755,bmse000130,1
canonical,CC1=NC=C(C(=C1O)CN)CO,2755,bmse000130,1
isomeric,CC1=NC=C(C(=C1O)CN)COP(=O)(O)O,2777,bmse000131,1
canonical,CC1=NC=C(C(=C1O)CN)COP(=O)(O)O,2777,bmse000131,1
isomeric,COC1=C(C=CC(=C1)CC(=O)O)O,2799,bmse000132,1
canonical,COC1=C(C=CC(=C1)CC(=O)O)O,2799,bmse000132,1
isomeric,C1=CN=CC=C1C(=O)O,2821,bmse000133,1
canonical,C1=CN=CC=C1C(=O)O,2821,bmse000133,1
isomeric,CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl,2843,bmse000134,1
canonical,CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl,2843,bmse000134,1
isomeric,C1(=O)NC(=O)NC(=O)N1,2865,bmse000135,1
canonical,C1(=O)NC(=O)NC(=O)N1,2865,bmse000135,1
isomeric,C=C(CC(=O)O)C(=O)O,2883,bmse000137,1
canonical,C=C(CC(=O)O)C(=O)O,2883,bmse000137,1
isomeric,C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O,2904,bmse000138,1
canonical,C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O,2904,bmse000138,1
isomeric,C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O,2928,bmse000139,1
canonical,C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O,2928,bmse000139,1
isomeric,[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O,2950,bmse000140,1
canonical,C1(C(C(OC(C1O)O)C(=O)O)O)O,2950,bmse000140,1
isomeric,C([C@H]([C@@H]1[C@@H]([C@H](C(=O)O1)O)O)O)O,2972,bmse000141,1
canonical,C(C(C1C(C(C(=O)O1)O)O)O)O,2972,bmse000141,1
isomeric,CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,2994,bmse000142,1
canonical,CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,2994,bmse000142,1
isomeric,CC(=O)NC1=CC(=C(C=C1)Cl)N,3016,bmse000143,1
canonical,CC(=O)NC1=CC(=C(C=C1)Cl)N,3016,bmse000143,1
isomeric,C(C(=O)CO)O,3037,bmse000144,1
canonical,C(C(=O)CO)O,3037,bmse000144,1
isomeric,CC(=O)NC(CCC(=O)N)C(=O)O,3058,bmse000145,1
canonical,CC(=O)NC(CCC(=O)N)C(=O)O,3058,bmse000145,1
isomeric,C(C(=O)N)N(CC(=O)O)CC(=O)O,3083,bmse000146,1
canonical,C(C(=O)N)N(CC(=O)O)CC(=O)O,3083,bmse000146,1
isomeric,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N,3103,bmse000147,1
canonical,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N,3103,bmse000147,1
isomeric,CCOC(=O)CC(=O)C(=O)OCC,3124,bmse000148,1
canonical,CCOC(=O)CC(=O)C(=O)OCC,3124,bmse000148,1
isomeric,C1=CC(=CC=C1C=CC(=O)O)O,3144,bmse000150,1
canonical,C1=CC(=CC=C1C=CC(=O)O)O,3144,bmse000150,1
isomeric,C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O,3165,bmse000151,1
canonical,C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O,3165,bmse000151,1
isomeric,C[N+]1=CC=CC(=C1)C(=O)[O-],3187,bmse000152,1
canonical,C[N+]1=CC=CC(=C1)C(=O)[O-],3187,bmse000152,1
isomeric,C[S+](C)CCC(C(=O)O)N.[I-],3209,bmse000153,1
canonical,C[S+](C)CCC(C(=O)O)N.[I-],3209,bmse000153,1
canonical,C1COCCN1CCN,3231,bmse000154,1
isomeric,CN1CC(=O)N=C1N,3252,bmse000155,1
canonical,CN1CC(=O)N=C1N,3252,bmse000155,1
Isomeric,COC(=O)CP(=O)(OC)OC,3276,bmse000156,1
Canonical,COC(=O)CP(=O)(OC)OC,3276,bmse000156,1
isomeric,CC(C(=O)O)NC(=O)C,3297,bmse000157,1
canonical,CC(C(=O)O)NC(=O)C,3297,bmse000157,1
isomeric,C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,3319,bmse000158,1
canonical,C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O,3319,bmse000158,1
isomeric,C(CN)C(=O)O,3342,bmse000159,1
canonical,C(CN)C(=O)O,3342,bmse000159,1
isomeric,CNCC(=O)O,3366,bmse000160,1
canonical,CNCC(=O)O,3366,bmse000160,1
isomeric,CC(CC(=O)O)O,3387,bmse000161,1
canonical,CC(CC(=O)O)O,3387,bmse000161,1
isomeric,C(C[C@@H](C(=O)O)N)CN,3412,bmse000162,1
canonical,C(CC(C(=O)O)N)CN,3412,bmse000162,1
isomeric,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O)O,3433,bmse000163,1
canonical,CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O,3433,bmse000163,1
isomeric,C(C(C(C(C(=O)O)O)O)O)O,3455,bmse000166,1
canonical,C(C(C(C(C(=O)O)O)O)O)O,3455,bmse000166,1
isomeric,C(C(C(=O)O)O)(C(=O)O)O,3477,bmse000167,1
canonical,C(C(C(=O)O)O)(C(=O)O)O,3477,bmse000167,1
canonical,CC(=O)OCC[N+](C)(C)C,3499,bmse000168,1
isomeric,CC(=O)OCC[N+](C)(C)C,3499,bmse000168,1
isomeric,C[Se]CC[C@@H](C(=O)O)N,3520,bmse000169,1
canonical,C[Se]CCC(C(=O)O)N,3520,bmse000169,1
isomeric,C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,3542,bmse000170,1
canonical,C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N,3542,bmse000170,1
isomeric,C1=CC=C(C=C1)C(N)P(=O)(O)O,3565,bmse000171,1
canonical,C1=CC=C(C=C1)C(N)P(=O)(O)O,3565,bmse000171,1
isomeric,C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N,3586,bmse000172,1
canonical,C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N,3586,bmse000172,1
isomeric,C1=CC(=CC=C1CCO)O,3608,bmse000173,1
canonical,C1=CC(=CC=C1CCO)O,3608,bmse000173,1
isomeric,CC(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O,3629,bmse000174,1
canonical,CC(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O,3629,bmse000174,1
isomeric,C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O,3650,bmse000175,1
canonical,C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O,3650,bmse000175,1
isomeric,CCC1=NN=C(S1)N,3672,bmse000176,1
canonical,CCC1=NN=C(S1)N,3672,bmse000176,1
isomeric,C1=CC=C2C(=C1)C(=CN2)CC(=O)O,3692,bmse000177,1
canonical,C1=CC=C2C(=C1)C(=CN2)CC(=O)O,3692,bmse000177,1
isomeric,C1=CC=C2C(=C1)C=CC=C2C(=O)O,3714,bmse000178,1
canonical,C1=CC=C2C(=C1)C=CC=C2C(=O)O,3714,bmse000178,1
isomeric,CCC(=O)O,3735,bmse000179,1
canonical,CCC(=O)O,3735,bmse000179,1
canonical,C1=C(NC(=O)N=C1)N,3756,bmse000180,1
isotoopic,C1=C(NC(=O)N=C1)N,3756,bmse000180,1
isomeric,C([C@@H]([C@@H]1C(=O)C(=C(O1)O)O)O)O,3777,bmse000182,1
canonical,C(C(C1C(=O)C(=C(O1)O)O)O)O,3777,bmse000182,1
isomeric,C(CC(=O)O)C(=O)O,3799,bmse000183,1
canonical,C(CC(=O)O)C(=O)O,3799,bmse000183,1
isomeric,C(C(CO)O)O,3822,bmse000184,1
canonical,C(C(CO)O)O,3822,bmse000184,1
isomeric,C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N,3845,bmse000185,1
canonical,C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N,3845,bmse000185,1
isomeric,C1=CNC(=O)NC1=O,3871,bmse000187,1
canonical,C1=CNC(=O)NC1=O,3871,bmse000187,1
isomeric,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O,3891,bmse000188,1
canonical,CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O,3891,bmse000188,1
isomeric,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)OP(=O)(O)O,3911,bmse000189,1
canonical,C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O,3911,bmse000189,1
isomeric,C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,3933,bmse000190,1
canonical,C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O,3933,bmse000190,1
isomeric,CC(=O)O,3958,bmse000191,1
canonical,CC(=O)O,3958,bmse000191,1
isomeric,C(C(COP(=O)(O)O)O)O,3983,bmse000193,1
canonical,C(C(COP(=O)(O)O)O)O,3983,bmse000193,1
isomeric,C(CC(C(=O)O)N)CN=C(N)N.C(CC(=O)O)C(C(=O)O)N,4005,bmse000194,1
canonical,C(CC(C(=O)O)N)CN=C(N)N.C(CC(=O)O)C(C(=O)O)N,4005,bmse000194,1
isomeric,CC(=O)N[C@@H](CCCN)C(=O)O,4027,bmse000195,1
canonical,CC(=O)NC(CCCN)C(=O)O,4027,bmse000195,1
isomeric,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC)CO)O)O,4049,bmse000196,1
canonical,CC(=O)NC1C(C(C(OC1OC)CO)O)O,4049,bmse000196,1
isomeric,C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O,4071,bmse000198,1
canonical,C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O,4071,bmse000198,1
isomeric,CC(=CC(=O)O)C(=O)O,4093,bmse000199,1
canonical,CC(=CC(=O)O)C(=O)O,4093,bmse000199,1
isomeric,C1=CC(=C(C=C1O)CC(=O)O)O,4115,bmse000200,1
canonical,C1=CC(=C(C=C1O)CC(=O)O)O,4115,bmse000200,1
isomeric,C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)N)O)N,4137,bmse000201,1
canonical,C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N,4137,bmse000201,1
isomeric,C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-],4160,bmse000202,1
canonical,C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-],4160,bmse000202,1
isomeric,C(=O)O,4182,bmse000203,1
canonical,C(=O)O,4182,bmse000203,1
isomeric,C([C@@H]1[C@H]([C@H](C(O1)O)O)O)OP(=O)(O)O,4204,bmse000204,1
canonical,C(C1C(C(C(O1)O)O)O)OP(=O)(O)O,4204,bmse000204,1
isomeric,CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)O)O,4225,bmse000205,1
canonical,CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)O)O,4225,bmse000205,1
isomeric,CN1C=NC2=C1C(=O)N(C(=O)N2C)C,4247,bmse000206,1
canonical,CN1C=NC2=C1C(=O)N(C(=O)N2C)C,4247,bmse000206,1
isomeric,C1=CC=C2C(=C1)C(=CN2)CCN,4269,bmse000207,1
canonical,C1=CC=C2C(=C1)C(=CN2)CCN,4269,bmse000207,1
isomeric,C[C@@H](C(=O)O)O,4291,bmse000208,1
canonical,CC(C(=O)O)O,4291,bmse000208,1
isomeric,C(CC(C(=O)O)N)CNC(=O)N,4313,bmse000209,1
canonical,C(CC(C(=O)O)N)CNC(=O)N,4313,bmse000209,1
isomeric,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O,4334,bmse000210,1
canonical,C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O,4334,bmse000210,1
isomeric,C[N+](C)(C)C[C@@H](CC(=O)[O-])O,4355,bmse000211,1
canonical,C[N+](C)(C)CC(CC(=O)[O-])O,4355,bmse000211,1
isomeric,C(=C\C(=O)O)\C(=O)O,4376,bmse000212,1
canonical,C(=CC(=O)O)C(=O)O,4376,bmse000212,1
isomeric,C1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O,4399,bmse000213,1
canonical,C1C(C(C(C(O1)O)O)O)O,4399,bmse000213,1
isomeric,[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O,4421,bmse000216,1
canonical,C1(C(C(OC(C1O)O)C(=O)O)O)O,4421,bmse000216,1
isomeric,C1=CC(=C(N=C1)C(=O)O)C(=O)O,4443,bmse000219,1
canonical,C1=CC(=C(N=C1)C(=O)O)C(=O)O,4443,bmse000219,1
isomeric,C1=CC=C(C=C1)CC(=O)O,4465,bmse000220,1
canonical,C1=CC=C(C=C1)CC(=O)O,4465,bmse000220,1
isomeric,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)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O,4487,bmse000221,1
canonical,C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O,4487,bmse000221,1
isomeric,C(C(C(=O)O)N)O,4509,bmse000222,1
canonical,C(C(C(=O)O)N)O,4509,bmse000222,1
isomeric,C1=CC(=CC=C1[N+](=O)[O-])O,4531,bmse000223,1
canonical,C1=CC(=CC=C1[N+](=O)[O-])O,4531,bmse000223,1
isomeric,CN(C)C,4552,bmse000224,1
canonical,CN(C)C,4552,bmse000224,1
isomeric,C(C(C=O)O)O,4573,bmse000225,1
canonical,C(C(C=O)O)O,4573,bmse000225,1
isomeric,CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@H]([C@H]([C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O,4594,bmse000226,1
canonical,CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O,4594,bmse000226,1
isomeric,C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2,4615,bmse000227,1
canonical,C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2,4615,bmse000227,1
isomeric,[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O,4638,bmse000228,1
canonical,C1(C(C(OC(C1O)O)C(=O)O)O)O,4638,bmse000228,1
isomeric,C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O,4660,bmse000230,1
canonical,C(C1C(C(C(C(=O)O1)O)O)O)O,4660,bmse000230,1
isomeric,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,4682,bmse000231,1
canonical,CC(=O)NC1C(C(C(OC1O)CO)O)O,4682,bmse000231,1
isomeric,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)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O,4704,bmse000232,1
canonical,C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)O)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O,4704,bmse000232,1
isomeric,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)O)O)O)O)O)O)O)O,4725,bmse000233,1
canonical,C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O,4725,bmse000233,1
isomeric,C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O,4746,bmse000235,1
canonical,C(C(C1C(C(C(=O)O1)O)O)O)O,4746,bmse000235,1
isomeric,C[C@H](C(=O)O)N,4768,bmse000236,1
canonical,CC(C(=O)O)N,4768,bmse000236,1
isomeric,C1CCN[C@@H](C1)C(=O)O,4789,bmse000237,1
canonical,C1CCNC(C1)C(=O)O,4789,bmse000237,1
isomeric,C([C@@H](C(=O)O)O)C(=O)O,4811,bmse000238,1
canonical,C(C(C(=O)O)O)C(=O)O,4811,bmse000238,1
isomeric,[C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O,4833,bmse000239,1
canonical,C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O,4833,bmse000239,1
isomeric,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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O,4855,bmse000240,1
canonical,C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O,4855,bmse000240,1
isomeric,CN(C)CC(=O)O,4877,bmse000241,1
canonical,CN(C)CC(=O)O,4877,bmse000241,1
isomeric,C(CS(=O)(=O)O)O,4898,bmse000242,1
canonical,C(CS(=O)(=O)O)O,4898,bmse000242,1
isomeric,C1=CC(=CC=C1CCN)O,4919,bmse000243,1
canonical,C1=CC(=CC=C1CCN)O,4919,bmse000243,1
isomeric,CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O,4942,bmse000244,1
canonical,CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O,4942,bmse000244,1
isomeric,C(C(=O)O)O,4964,bmse000245,1
canonical,C(C(=O)O)O,4964,bmse000245,1
isomeric,C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN,4985,bmse000246,1
canonical,C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN,4985,bmse000246,1
isomeric,C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O,5007,bmse000247,1
canonical,C(C1C(C(C(C(O1)O)N)O)O)O,5007,bmse000247,1
isomeric,CNC(=O)NC,5028,bmse000248,1
canonical,CNC(=O)NC,5028,bmse000248,1
isomeric,COC(=O)CCCN,5051,bmse000249,1
canonical,COC(=O)CCCN,5051,bmse000249,1
canonical,C1C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)O)O,5072,bmse000250,1
canonical,C1=CC=C(C(=C1)C(=O)O)O,5094,bmse000252,1
canonical,C1C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)(O)O)O,5115,bmse000253,1
canonical,C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)O,5133,bmse000254,1
canonical,C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,5155,bmse000255,1
canonical,C=O,5176,bmse000256,1
canonical,CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O,5199,bmse000257,1
canonical,C(C=O)O,5220,bmse000258,1
canonical,C1=CC(=CC=C1C=O)O,5241,bmse000259,1
canonical,C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)N,5263,bmse000260,1
canonical,CC(=O)OP(=O)(O)O,5283,bmse000261,1
canonical,C1=CC(=CC=C1CC(=O)C(=O)O)O,5304,bmse000262,1
canonical,C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)N,5324,bmse000263,1
canonical,C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O,5345,bmse000264,1
canonical,C1=CC(=C(C=C1[N+](=O)[O-])O)O,5367,bmse000265,1
canonical,C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O,5389,bmse000266,1
canonical,C(=O)N,5410,bmse000267,1
canonical,CC(C(=O)O)O,5433,bmse000269,1
canonical,C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N,5454,bmse000270,1
canonical,CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O,5475,bmse000271,1
canonical,C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O,5494,bmse000272,1
canonical,C(C(C(=O)O)N)C(=O)O,5516,bmse000273,1
canonical,CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO,5538,bmse000274,1
canonical,C(C1C(C(C(O1)(CO)OP(=O)(O)O)O)O)OP(=O)(O)O,5559,bmse000275,1
canonical,C(CO)N,5581,bmse000276,1
canonical,C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,5604,bmse000277,1
canonical,C(C(C(C(C=O)O)O)O)OP(=O)(O)O,5626,bmse000278,1
canonical,C1=C(NC=N1)C=CC(=O)O,5647,bmse000279,1
canonical,C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O,5668,bmse000280,1
canonical,C1=CC(=CN=C1)C(=O)N,5689,bmse000281,1
canonical,CC(C(=O)O)N,5710,bmse000282,1
canonical,C1=C(NC(=O)NC1=O)C(=O)O,5730,bmse000283,1
canonical,C1=CC=C(C=C1)C#N,5751,bmse000284,1
canonical,C[N+](C)(C)CCO,5773,bmse000285,1
canonical,CC(=O)C1=CC=CC=C1,5797,bmse000286,1
canonical,CC(C)(CO)C(C(=O)NCCC(=O)O)O,5819,bmse000287,1
canonical,CC1=NC=C(C(=C1O)CO)CO,5840,bmse000288,1
canonical,C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CSCCC(C(=O)O)N)O)O,5861,bmse000289,1
canonical,C1=CC=C(C=C1)O,5883,bmse000290,1
canonical,C[Se]CCC(C(=O)O)N,5906,bmse000291,1
canonical,C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O,5927,bmse000292,1
canonical,C1=CC(=CC=C1O)O,5948,bmse000293,1
canonical,CO,5971,bmse000294,1
canonical,C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,5993,bmse000295,1
canonical,CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O,6014,bmse000296,1
canonical,CCO,6034,bmse000297,1
canonical,C(C(C=O)O)O,6056,bmse000298,1
canonical,C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N,6078,bmse000299,1
canonical,C1=CC=C(C=C1)C(=O)O,6103,bmse000300,1
canonical,CC(CO)O,6125,bmse000302,1
isomeric,CC(CO)O,6125,bmse000302,1
canonical,C(CO)CO,6147,bmse000303,1
isomeric,C(CO)CO,6147,bmse000303,1
Canonical,C1=CC(=O)C=CC1=O,6166,bmse000304,1
Isomeric,C1=CC(=O)C=CC1=O,6166,bmse000304,1
canonical,CC(CN)O,6188,bmse000305,1
isomeric,CC(CN)O,6188,bmse000305,1
canonical,C1C(C(C(CC1(C(=O)O)O)O)O)O,6210,bmse000306,1
isomeric,C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O,6210,bmse000306,1
canonical,C1=CC=C(C=C1)C(CN)O,6232,bmse000307,1
isomeric,C1=CC=C(C=C1)C(CN)O,6232,bmse000307,1
canonical,C(COP(=O)(O)O)N,6255,bmse000308,1
isomeric,C(COP(=O)(O)O)N,6255,bmse000308,1
canonical,C(CP(=O)(O)O)N,6276,bmse000309,1
isomeric,C(CP(=O)(O)O)N,6276,bmse000309,1
canonical,C1=CC=C(C(=C1)N)O,6297,bmse000310,1
isomeric,C1=CC=C(C(=C1)N)O,6297,bmse000310,1
canonical,C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O,6319,bmse000311,1
isomeric,C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,6319,bmse000311,1
canonical,CC1(C(N2C(S1)C(C2=O)N)C(=O)O)C,6341,bmse000312,1
isomeric,CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C,6341,bmse000312,1
canonical,C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O,6363,bmse000313,1
isomeric,C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O,6363,bmse000313,1
canonical,CC1C(NC(=O)N1)CCCCCC(=O)O,6385,bmse000314,1
isomeric,C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)O,6385,bmse000314,1
canonical,C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O,6407,bmse000315,1
isomeric,C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,6407,bmse000315,1
canonical,CNCC(C1=CC(=C(C=C1)O)O)O,6429,bmse000316,1
isomeric,CNC[C@@H](C1=CC(=C(C=C1)O)O)O,6429,bmse000316,1
canonical,CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O,6451,bmse000317,1
isomeric,C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O,6451,bmse000317,1
canonical,COC1=CC(=CC(=C1O)OC)C=CC(=O)O,6473,bmse000318,1
isomeric,COC1=CC(=CC(=C1O)OC)\C=C\C(=O)O,6473,bmse000318,1
canonical,CCC(C)C(=O)C(=O)O,6495,bmse000319,1
isomeric,CCC(C)C(=O)C(=O)O,6495,bmse000319,1
canonical,C1C(C(OC1N2C=CC(=O)NC2=O)CO)O,6517,bmse000320,1
isomeric,C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O,6517,bmse000320,1
canonical,C1=CC(=C(C(=C1)O)N)C(=O)O,6537,bmse000321,1
isomeric,C1=CC(=C(C(=C1)O)N)C(=O)O,6537,bmse000321,1
canonical,C1=CC(=C(C=C1CC(C(=O)O)N)O)O,6559,bmse000322,1
isomeric,C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O,6559,bmse000322,1
canonical,C1C(C(OC1N2C=CC(=NC2=O)N)CO)O,6581,bmse000323,1
isomeric,C1C(C(OC1N2C=CC(=NC2=O)N)CO)O,6581,bmse000323,1
canonical,C1=CC(=CC(=C1)O)C(=O)O,6604,bmse000324,1
isomeric,C1=CC(=CC(=C1)O)C(=O)O,6604,bmse000324,1
canonical,CCC(=O)C(=O)O,6626,bmse000325,1
isomeric,CCC(=O)C(=O)O,6626,bmse000325,1
canonical,C1=CC(=C(C=C1O)C(=O)O)O,6647,bmse000326,1
isomeric,C1=CC(=C(C=C1O)C(=O)O)O,6647,bmse000326,1
canonical,C1=C(C=C(C(=C1I)O)I)CC(C(=O)O)N,6670,bmse000327,1
isomeric,C1=C(C=C(C(=C1I)O)I)C[C@@H](C(=O)O)N,6670,bmse000327,1
canonical,C1=CC(=C(C=C1C(=O)O)O)O,6692,bmse000328,1
isomeric,C1=CC(=C(C=C1C(=O)O)O)O,6692,bmse000328,1
canonical,C1=CC(=C(C=C1CC(=O)O)O)O,6714,bmse000329,1
isomeric,C1=CC(=C(C=C1CC(=O)O)O)O,6714,bmse000329,1
canonical,C1=COC(=C1)C(=O)O,6736,bmse000330,1
isomeric,C1=COC(=C1)C(=O)O,6736,bmse000330,1
canonical,C1=CC=C(C(=C1)CCC(=O)O)O,6758,bmse000331,1
isomeric,C1=CC=C(C(=C1)CCC(=O)O)O,6758,bmse000331,1
canonical,C1=CC=C(C(=C1)C(=O)O)Cl,6780,bmse000332,1
isomeric,C1=CC=C(C(=C1)C(=O)O)Cl,6780,bmse000332,1
canonical,C(CNC(=O)N)C(=O)O,6802,bmse000333,1
isomeric,C(CNC(=O)N)C(=O)O,6802,bmse000333,1
canonical,CC1=C(C(=CC=C1)O)O,6824,bmse000334,1
isomeric,CC1=C(C(=CC=C1)O)O,6824,bmse000334,1
canonical,CC(CC(=O)O)(CC(=O)O)O,6847,bmse000335,1
isomeric,CC(CC(=O)O)(CC(=O)O)O,6847,bmse000335,1
canonical,C1=C(C=C(C(=C1Cl)O)O)Cl,6868,bmse000336,1
isomeric,C1=C(C=C(C(=C1Cl)O)O)Cl,6868,bmse000336,1
canonical,C1=CC(=C(C=C1CC(C(=O)O)N)I)O,6890,bmse000337,1
isomeric,C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)O,6890,bmse000337,1
canonical,CC(C)CC(C(=O)O)O,6913,bmse000338,1
isomeric,CC(C)CC(C(=O)O)O,6913,bmse000338,1
canonical,C1=CC(=CC(=C1)O)CC(=O)O,6935,bmse000339,1
isomeric,C1=CC(=CC(=C1)O)CC(=O)O,6935,bmse000339,1
canonical,C(CC(=O)O)CN,6957,bmse000340,1
isomeric,C(CC(=O)O)CN,6957,bmse000340,1
canonical,C1=CC(=O)NC=C1C(=O)O,6978,bmse000341,1
isomeric,C1=CC(=O)NC=C1C(=O)O,6978,bmse000341,1
canonical,C1C(NC(=O)NC1=O)C(=O)O,7000,bmse000342,1
isomeric,C1[C@H](NC(=O)NC1=O)C(=O)O,7000,bmse000342,1
canonical,COC1=C(C=CC(=C1)C=O)O,7023,bmse000343,1
isomeric,COC1=C(C=CC(=C1)C=O)O,7023,bmse000343,1
canonical,C(CC(=O)O)CN=C(N)N,7046,bmse000344,1
isomeric,C(CC(=O)O)CN=C(N)N,7046,bmse000344,1
canonical,CCCCC(=O)O,7068,bmse000345,1
isomeric,CCCCC(=O)O,7068,bmse000345,1
canonical,C1C(=O)NC(=O)NC1=O,7089,bmse000346,1
isomeric,C1C(=O)NC(=O)NC1=O,7089,bmse000346,1
canonical,C1=CC=C(C(=C1)C=CC(=O)O)O,7110,bmse000347,1
isomeric,C1=CC=C(C(=C1)\C=C\C(=O)O)O,7110,bmse000347,1
Canonical,CC(CN)C(=O)O,7129,bmse000348,1
Isomeric,CC(CN)C(=O)O,7129,bmse000348,1
canonical,C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)OP(=O)(O)O)O,7144,bmse000349,1
isomeric,C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O,7144,bmse000349,1
canonical,CC1=CC(=CC=C1)O,7166,bmse000350,1
isomeric,CC1=CC(=CC=C1)O,7166,bmse000350,1
canonical,CCCCCC(=O)O,7189,bmse000351,1
isomeric,CCCCCC(=O)O,7189,bmse000351,1
canonical,CC(C(C(=O)O)N)C(=O)O,7210,bmse000352,1
isomeric,CC(C(C(=O)O)N)C(=O)O,7210,bmse000352,1
canonical,CC(=O)NCCCCC(C(=O)O)N,7232,bmse000353,1
isomeric,CC(=O)NCCCC[C@@H](C(=O)O)N,7232,bmse000353,1
canonical,C(CCC(=O)O)CCC(=O)O,7255,bmse000354,1
isomeric,C(CCC(=O)O)CCC(=O)O,7255,bmse000354,1
canonical,CC1=C(SC=N1)CCO,7276,bmse000355,1
isomeric,CC1=C(SC=N1)CCO,7276,bmse000355,1
canonical,COC1=CC=C(C=C1)C(=O)O,7298,bmse000356,1
isomeric,COC1=CC=C(C=C1)C(=O)O,7298,bmse000356,1
Canonical,CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C,7317,bmse000357,1
Isomeric,CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C,7317,bmse000357,1
canonical,C1=CC(=C(C=C1O)Cl)O,7332,bmse000358,1
isomeric,C1=CC(=C(C=C1O)Cl)O,7332,bmse000358,1
Canonical,C1=CC=C(C=C1)CC(C(=O)O)O,7351,bmse000359,1
Isomeric,C1=CC=C(C=C1)C[C@H](C(=O)O)O,7351,bmse000359,1
canonical,C(CCl)O,7366,bmse000360,1
isomeric,C(CCl)O,7366,bmse000360,1
canonical,CCC(C(=O)O)O,7387,bmse000361,1
isomeric,CC[C@H](C(=O)O)O,7387,bmse000361,1
canonical,C#CCCO,7409,bmse000362,1
isomeric,C#CCCO,7409,bmse000362,1
canonical,C#CCO,7430,bmse000363,1
isomeric,C#CCO,7430,bmse000363,1
canonical,C1=CC2=C(C=C1O)C(=CN2)CC(=O)O,7451,bmse000364,1
isomeric,C1=CC2=C(C=C1O)C(=CN2)CC(=O)O,7451,bmse000364,1
canonical,C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O,7474,bmse000365,1
isomeric,C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,7474,bmse000365,1
Canonical,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,7493,bmse000366,1
Isomeric,CC1=C(C(CCC1)(C)C)\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,7493,bmse000366,1
canonical,C(C(=O)O)Cl,7508,bmse000367,1
isomeric,C(C(=O)O)Cl,7508,bmse000367,1
canonical,C(=CCl)C(=O)O,7529,bmse000368,1
isomeric,C(=C/Cl)/C(=O)O,7529,bmse000368,1
canonical,CCC=CCCO,7551,bmse000369,1
isomeric,CC\C=C/CCO,7551,bmse000369,1
canonical,CCCCCCCCCC(=O)O,7573,bmse000370,1
isomeric,CCCCCCCCCC(=O)O,7573,bmse000370,1
canonical,C(CO)NCCO,7594,bmse000371,1
isomeric,C(CO)NCCO,7594,bmse000371,1
canonical,C1CCC(=O)NCC1,7615,bmse000372,1
isomeric,C1CCC(=O)NCC1,7615,bmse000372,1
canonical,CC(C)CC(=O)O,7636,bmse000373,1
isomeric,CC(C)CC(=O)O,7636,bmse000373,1
Canonical,CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C,7656,bmse000374,1
Isomeric,C[C@H](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,7656,bmse000374,1
canonical,CC1CCC(C(=O)C1)C(C)C,7671,bmse000375,1
isomeric,C[C@@H]1CC[C@H](C(=O)C1)C(C)C,7671,bmse000375,1
canonical,C(CC(=O)O)C(C(=O)O)NC(=O)N,7693,bmse000376,1
isomeric,C(CC(=O)O)C(C(=O)O)NC(=O)N,7693,bmse000376,1
canonical,C1=CC=C(C=C1)CCN,7715,bmse000377,1
isomeric,C1=CC=C(C=C1)CCN,7715,bmse000377,1
canonical,C(CCCC(=O)O)CCC(=O)O,7737,bmse000378,1
isomeric,C(CCCC(=O)O)CCC(=O)O,7737,bmse000378,1
canonical,C(CO)N(CCO)CCO,7758,bmse000379,1
isomeric,C(CO)N(CCO)CCO,7758,bmse000379,1
canonical,C(C(C(=O)O)N)S(=O)(=O)O,7779,bmse000380,1
isomeric,C([C@@H](C(=O)O)N)S(=O)(=O)O,7779,bmse000380,1
canonical,CC1(COC(=O)C1O)C,7801,bmse000381,1
isomeric,CC1(COC(=O)[C@@H]1O)C,7801,bmse000381,1
canonical,CC(=O)NC(CCC(=O)O)C(=O)O,7823,bmse000382,1
isomeric,CC(=O)N[C@@H](CCC(=O)O)C(=O)O,7823,bmse000382,1
canonical,CC(C)CC(=O)C(=O)O,7846,bmse000383,1
isomeric,CC(C)CC(=O)C(=O)O,7846,bmse000383,1
canonical,C(C(=O)O)N=C(N)N,7868,bmse000384,1
isomeric,C(C(=O)O)N=C(N)N,7868,bmse000384,1
canonical,C1=CC=C(C(=C1)O)O,7889,bmse000385,1
isomeric,C1=CC=C(C(=C1)O)O,7889,bmse000385,1
Canonical,C(C(=O)O)C(=O)O,7909,bmse000386,1
Isomeric,C(C(=O)O)C(=O)O,7909,bmse000386,1
canonical,C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O,7924,bmse000387,1
isomeric,C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)\C=C\C2=CC(=C(C=C2)O)O)O)O,7924,bmse000387,1
canonical,C(CS)N,7947,bmse000388,1
isomeric,C(CS)N,7947,bmse000388,1
canonical,C1=C(C=C(C(=C1O)O)O)C(=O)O,7968,bmse000389,1
isomeric,C1=C(C=C(C(=C1O)O)O)C(=O)O,7968,bmse000389,1
canonical,CCC(C(=O)O)N,7990,bmse000390,1
isomeric,CCC(C(=O)O)N,7990,bmse000390,1
canonical,C1=CC=C(C(=C1)C(=O)O)C(=O)O,8012,bmse000391,1
isomeric,C1=CC=C(C(=C1)C(=O)O)C(=O)O,8012,bmse000391,1
canonical,C=CC(=O)N,8035,bmse000392,1
isomeric,C=CC(=O)N,8035,bmse000392,1
Canonical,C(C(C(=O)O)O)(C(=O)C(=O)O)C(=O)O.[Na],8054,bmse000393,1
Isomeric,C(C(C(=O)O)O)(C(=O)C(=O)O)C(=O)O.[Na],8054,bmse000393,1
canonical,C(CCC(=O)O)CCN,8069,bmse000394,1
isomeric,C(CCC(=O)O)CCN,8069,bmse000394,1
canonical,C1=CC(=CC=C1CC(=O)O)Cl,8091,bmse000395,1
isomeric,C1=CC(=CC=C1CC(=O)O)Cl,8091,bmse000395,1
canonical,CNCC(C1=CC=CC=C1)O,8113,bmse000396,1
isomeric,CNCC(C1=CC=CC=C1)O,8113,bmse000396,1
canonical,CS(=O)CCC(C(=O)O)N,8136,bmse000397,1
isomeric,CS(=O)CCC(C(=O)O)N,8136,bmse000397,1
canonical,CC(C(=O)O)C(=O)O,8158,bmse000398,1
isomeric,CC(C(=O)O)C(=O)O,8158,bmse000398,1
canonical,C(C(C(=O)O)N)OP(=O)(O)O,8180,bmse000399,1
isomeric,C([C@@H](C(=O)O)N)OP(=O)(O)O,8180,bmse000399,1
canonical,CCS(=O)(=O)[O-],8202,bmse000400,1
isomeric,CCS(=O)(=O)[O-],8202,bmse000400,1
canonical,C(CC(C(=O)O)N)CC(C(=O)O)N,8223,bmse000401,1
isomeric,C(CC(C(=O)O)N)CC(C(=O)O)N,8223,bmse000401,1
canonical,CCCC(=O)O,8245,bmse000402,1
isomeric,CCCC(=O)O,8245,bmse000402,1
canonical,CC(C(=O)NC(C)C(=O)O)N,8266,bmse000403,1
isomeric,C[C@@H](C(=O)N[C@@H](C)C(=O)O)N,8266,bmse000403,1
canonical,C1=CC(=C(C=C1C(CN)O)O)O,8289,bmse000404,1
isomeric,C1=CC(=C(C=C1[C@H](CN)O)O)O,8289,bmse000404,1
canonical,C1CCC(=O)CC1,8311,bmse000405,1
isomeric,C1CCC(=O)CC1,8311,bmse000405,1
canonical,C(CC(=O)O)CC(=O)O,8332,bmse000406,1
isomeric,C(CC(=O)O)CC(=O)O,8332,bmse000406,1
canonical,C1=CC=C(C=C1)CO,8353,bmse000407,1
isomeric,C1=CC=C(C=C1)CO,8353,bmse000407,1
canonical,C1=CC=C(C=C1)C(=O)NCC(=O)O,8375,bmse000408,1
isomeric,C1=CC=C(C=C1)C(=O)NCC(=O)O,8375,bmse000408,1
canonical,C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O,8398,bmse000409,1
isomeric,C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O,8398,bmse000409,1
canonical,C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O,8420,bmse000410,1
isomeric,C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O,8420,bmse000410,1
canonical,CCCCC(C(=O)O)N,8443,bmse000411,1
isomeric,CCCC[C@@H](C(=O)O)N,8443,bmse000411,1
canonical,C1CC(=O)OC2=CC=CC=C21,8465,bmse000412,1
isomeric,C1CC(=O)OC2=CC=CC=C21,8465,bmse000412,1
canonical,C1=CC=C(C=C1)C(CO)C(=O)O,8488,bmse000413,1
isomeric,C1=CC=C(C=C1)C(CO)C(=O)O,8488,bmse000413,1
canonical,CC1=CC=C(C=C1)C(=O)O,8510,bmse000414,1
isomeric,CC1=CC=C(C=C1)C(=O)O,8510,bmse000414,1
canonical,C1=CC(=CC(=C1)O)O,8532,bmse000415,1
isomeric,C1=CC(=CC(=C1)O)O,8532,bmse000415,1
canonical,C(#CC(=O)O)C(=O)O,8554,bmse000416,1
isomeric,C(#CC(=O)O)C(=O)O,8554,bmse000416,1
canonical,C1=CC=C2C(=C1)C=CC(=N2)C(=O)O,8572,bmse000417,1
isomeric,C1=CC=C2C(=C1)C=CC(=N2)C(=O)O,8572,bmse000417,1
Canonical,C(C(=O)O)P(=O)(O)O,8591,bmse000418,1
Isomeric,C(C(=O)O)P(=O)(O)O,8591,bmse000418,1
Canonical,C(CCN)CC(=O)O,8606,bmse000419,1
Isomeric,C(CCN)CC(=O)O,8606,bmse000419,1
canonical,C1=CC(=C(C=C1Cl)O)O,8622,bmse000420,1
isomeric,C1=CC(=C(C=C1Cl)O)O,8622,bmse000420,1
canonical,CC1=C(NC(=O)N=C1)N,8645,bmse000421,1
isomeric,CC1=C(NC(=O)N=C1)N,8645,bmse000421,1
canonical,COC1=C(C=CC(=C1)C=CC=O)O,8668,bmse000422,1
isomeric,COC1=C(C=CC(=C1)\C=C\C=O)O,8668,bmse000422,1
canonical,CC(=O)NC(CC(=O)O)C(=O)O,8691,bmse000423,1
isomeric,CC(=O)N[C@@H](CC(=O)O)C(=O)O,8691,bmse000423,1
canonical,C(CCC(=O)O)CC(=O)O,8714,bmse000424,1
isomeric,C(CCC(=O)O)CC(=O)O,8714,bmse000424,1
canonical,C1CNC(=O)NC1=O,8735,bmse000425,1
isomeric,C1CNC(=O)NC1=O,8735,bmse000425,1
canonical,C[N+](C)(C)[O-],8756,bmse000426,1
isomeric,C[N+](C)(C)[O-],8756,bmse000426,1
Canonical,C1=CC=C(C=C1)CC=O,8777,bmse000427,1
Isomeric,C1=CC=C(C=C1)CC=O,8777,bmse000427,1
canonical,CC(CC(=O)O)(C(=O)O)O,8792,bmse000428,1
isomeric,C[C@@](CC(=O)O)(C(=O)O)O,8792,bmse000428,1
canonical,C(CC(C(=O)O)N)CC(=O)O,8813,bmse000429,1
isomeric,C(CC(C(=O)O)N)CC(=O)O,8813,bmse000429,1
canonical,C(CS)C(C(=O)O)N,8836,bmse000430,1
isomeric,C(CS)C(C(=O)O)N,8836,bmse000430,1
canonical,C1CCC(CC1)O,8858,bmse000431,1
isomeric,C1CCC(CC1)O,8858,bmse000431,1
canonical,C1=CC=NC=C1,8880,bmse000432,1
isomeric,C1=CC=NC=C1,8880,bmse000432,1
canonical,CC1=CC=CC=C1O,8902,bmse000433,1
isomeric,CC1=CC=CC=C1O,8902,bmse000433,1
canonical,CC(=O)OCC[N+](C)(C)C,8924,bmse000434,1
isomeric,CC(=O)OCC[N+](C)(C)C,8924,bmse000434,1
canonical,C(C=CC(=O)O)C(=O)O,8945,bmse000435,1
isomeric,C(\C=C\C(=O)O)C(=O)O,8945,bmse000435,1
canonical,COC1=CC=CC=C1O,8967,bmse000436,1
isomeric,COC1=CC=CC=C1O,8967,bmse000436,1
canonical,C1(C(=O)NC(=O)N1)NC(=O)N,8989,bmse000437,1
isomeric,C1(C(=O)NC(=O)N1)NC(=O)N,8989,bmse000437,1
canonical,C1=CC(=CC=C1C(=O)O)Cl,9011,bmse000438,1
isomeric,C1=CC(=CC=C1C(=O)O)Cl,9011,bmse000438,1
canonical,CC(C)C(=O)O,9034,bmse000439,1
isomeric,CC(C)C(=O)O,9034,bmse000439,1
canonical,C(C(C(C(C(C(=O)O)N)O)O)O)O,9056,bmse000440,1
isomeric,C([C@H]([C@H]([C@@H]([C@H](C(=O)O)N)O)O)O)O,9056,bmse000440,1
canonical,C1=CC(=CC=C1CC#N)O,9078,bmse000441,1
isomeric,C1=CC(=CC=C1CC#N)O,9078,bmse000441,1
canonical,C(CCNC(=O)N)CC(C(=O)O)N,9100,bmse000442,1
isomeric,C(CCNC(=O)N)C[C@@H](C(=O)O)N,9100,bmse000442,1
canonical,C1=C(C(=O)NC(=O)N1)CO,9122,bmse000443,1
isomeric,C1=C(C(=O)NC(=O)N1)CO,9122,bmse000443,1
canonical,COC1=C(C=CC(=C1)CO)O,9145,bmse000444,1
isomeric,COC1=C(C=CC(=C1)CO)O,9145,bmse000444,1
canonical,CC(C)(CO)C(C(=O)NCCCO)O,9164,bmse000445,1
isomeric,CC(C)(CO)[C@H](C(=O)NCCCO)O,9164,bmse000445,1
canonical,CCCO,9186,bmse000446,1
isomeric,CCCO,9186,bmse000446,1
canonical,CCCCO,9207,bmse000447,1
isomeric,CCCCO,9207,bmse000447,1
canonical,C1=C(NC=N1)CC(CO)N,9228,bmse000448,1
isomeric,C1=C(NC=N1)C[C@@H](CO)N,9228,bmse000448,1
canonical,CN1C=C(N=C1)CC(C(=O)O)N,9251,bmse000449,1
isomeric,CN1C=C(N=C1)C[C@@H](C(=O)O)N,9251,bmse000449,1
canonical,CSCCC(C(=O)O)N,9274,bmse000450,1
isomeric,CSCC[C@H](C(=O)O)N,9274,bmse000450,1
canonical,C1CCC(CC1)N,9297,bmse000451,1
isomeric,C1CCC(CC1)N,9297,bmse000451,1
canonical,C(CS(=O)O)N,9319,bmse000452,1
isomeric,C(CS(=O)O)N,9319,bmse000452,1
canonical,C(C(C(=O)O)NC(=O)N)C(=O)O,9340,bmse000453,1
isomeric,C(C(C(=O)O)NC(=O)N)C(=O)O,9340,bmse000453,1
canonical,C1=C2C(=NC=N1)N=CN2,9362,bmse000454,1
isomeric,C1=C2C(=NC=N1)N=CN2,9362,bmse000454,1
canonical,C1=CC(=CC=C1CC(=O)O)O,9384,bmse000455,1
isomeric,C1=CC(=CC=C1CC(=O)O)O,9384,bmse000455,1
canonical,C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N,9407,bmse000457,1
isomeric,C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)O)N,9407,bmse000457,1
canonical,CC1=CC=C(C=C1)O,9430,bmse000458,1
isomeric,CC1=CC=C(C=C1)O,9430,bmse000458,1
canonical,COC1=C(C=CC(=C1)C=CC(=O)O)O,9453,bmse000459,1
isomeric,COC1=C(C=CC(=C1)\C=C\C(=O)O)O,9453,bmse000459,1
canonical,C(=CC(=O)O)C(=O)N,9476,bmse000460,1
isomeric,C(=C/C(=O)O)/C(=O)N,9476,bmse000460,1
canonical,C1=CC(=CC=C1O)Cl,9498,bmse000461,1
isomeric,C1=CC(=CC=C1O)Cl,9498,bmse000461,1
canonical,C1=CC(=CC=C1N)O,9520,bmse000462,1
isomeric,C1=CC(=CC=C1N)O,9520,bmse000462,1
canonical,C(=CC(=O)O)C=CC(=O)O,9542,bmse000463,1
isomeric,C(=C/C(=O)O)\C=C\C(=O)O,9542,bmse000463,1
canonical,CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,9564,bmse000464,1
isomeric,CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C,9564,bmse000464,1
canonical,C1=CC=C(C(=C1)C=O)C(=O)O,9586,bmse000465,1
isomeric,C1=CC=C(C(=C1)C=O)C(=O)O,9586,bmse000465,1
canonical,CC(C)C(CC(=O)O)N,9608,bmse000466,1
isomeric,CC(C)C(CC(=O)O)N,9608,bmse000466,1
canonical,CC=NO,9630,bmse000467,1
isomeric,C\C=N\O,9630,bmse000467,1
canonical,CC(=O)NCCCC(=O)O,9652,bmse000468,1
isomeric,CC(=O)NCCCC(=O)O,9652,bmse000468,1
canonical,C1CCC(C(C1)O)O,9673,bmse000469,1
isomeric,C1CC[C@@H]([C@@H](C1)O)O,9673,bmse000469,1
canonical,C(=O)(N)NC(=O)N,9695,bmse000470,1
isomeric,C(=O)(N)NC(=O)N,9695,bmse000470,1
canonical,C(=O)C(=O)O,9713,bmse000471,1
isomeric,C(=O)C(=O)O,9713,bmse000471,1
canonical,CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O,9735,bmse000472,1
isomeric,CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O,9735,bmse000472,1
canonical,C1=CC=C2C(=C1)C(=CN2)CCO,9758,bmse000473,1
isomeric,C1=CC=C2C(=C1)C(=CN2)CCO,9758,bmse000473,1
canonical,CC(=CC=O)C,9781,bmse000474,1
isomeric,CC(=CC=O)C,9781,bmse000474,1
canonical,CC1=CC(=C(C=C1)O)O,9802,bmse000475,1
isomeric,CC1=CC(=C(C=C1)O)O,9802,bmse000475,1
canonical,CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C,9825,bmse000476,1
isomeric,CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,9825,bmse000476,1
canonical,CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C,9848,bmse000477,1
isomeric,CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C,9848,bmse000477,1
Canonical,CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C,9867,bmse000478,1
Isomeric,C[C@H](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,9867,bmse000478,1
canonical,CC(=O)NC(CC1=CC=CC=C1)C(=O)O,9882,bmse000479,1
isomeric,CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)O,9882,bmse000479,1
canonical,CCCCCCCC,9905,bmse000480,1
isomeric,CCCCCCCC,9905,bmse000480,1
canonical,CC(=O)OC1=CC=CC=C1,9927,bmse000481,1
isomeric,CC(=O)OC1=CC=CC=C1,9927,bmse000481,1
canonical,CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C,9949,bmse000482,1
isomeric,CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,9949,bmse000482,1
canonical,C1CC(=O)NC1C(=O)O,9972,bmse000483,1
isomeric,C1CC(=O)N[C@H]1C(=O)O,9972,bmse000483,1
canonical,CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C,9994,bmse000484,1
isomeric,CC(=CCCC(=CCCC(=CCC\C=C(/C)\CCC=C(C)CCC=C(C)C)C)C)C,9994,bmse000484,1
canonical,CCCCCCCCCCCCCCCCCC(=O)O,10016,bmse000485,1
isomeric,CCCCCCCCCCCCCCCCCC(=O)O,10016,bmse000485,1
canonical,COC1=C(C=CC(=C1)C(=O)O)O,10037,bmse000486,1
isomeric,COC1=C(C=CC(=C1)C(=O)O)O,10037,bmse000486,1
canonical,CCCCCCCCCCCCCCCCO,10060,bmse000487,1
isomeric,CCCCCCCCCCCCCCCCO,10060,bmse000487,1
canonical,C1=CC=C2C(=C1)C(=CN2)CC#N,10081,bmse000488,1
isomeric,C1=CC=C2C(=C1)C(=CN2)CC#N,10081,bmse000488,1
canonical,CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C,10104,bmse000489,1
isomeric,CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C,10104,bmse000489,1
canonical,CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C,10126,bmse000490,1
isomeric,CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C,10126,bmse000490,1
canonical,CC1(C2CC1C3(C(C2)O3)C)C,10148,bmse000491,1
isomeric,CC1(C2CC1C3(C(C2)O3)C)C,10148,bmse000491,1
Canonical,CC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O,10168,bmse000492,1
Isomeric,CC1=C(C(=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)O,10168,bmse000492,1
canonical,C1CCC(=O)OCC1,10185,bmse000493,1
isomeric,C1CCC(=O)OCC1,10185,bmse000493,1
canonical,CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C,10206,bmse000494,1
isomeric,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C,10206,bmse000494,1
canonical,CC1(C2CCC(C2)(C1O)C)C,10229,bmse000495,1
isomeric,CC1([C@H]2CC[C@](C2)([C@H]1O)C)C,10229,bmse000495,1
canonical,C1CC(=O)C2=CC=CC=C21,10251,bmse000496,1
isomeric,C1CC(=O)C2=CC=CC=C21,10251,bmse000496,1
canonical,CCCCCC=CCC=CCCCCCCCC(=O)O,10275,bmse000497,1
isomeric,CCCCC\C=C/C\C=C/CCCCCCCC(=O)O,10275,bmse000497,1
canonical,CC1CCC(C(C1)O)C(C)C,10298,bmse000498,1
isomeric,C[C@@H]1CC[C@H]([C@H](C1)O)C(C)C,10298,bmse000498,1
canonical,CCCCCCCCC(=O)O,10320,bmse000499,1
isomeric,CCCCCCCCC(=O)O,10320,bmse000499,1
canonical,CC1=CCC(CC1=O)C(=C)C,10342,bmse000500,1
isomeric,CC1=CC[C@H](CC1=O)C(=C)C,10342,bmse000500,1
canonical,CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C,10365,bmse000501,1
isomeric,CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(CCCC1(C)C)C,10365,bmse000501,1
canonical,CCCCCCCC(=O)O,10388,bmse000502,1
isomeric,CCCCCCCC(=O)O,10388,bmse000502,1
canonical,CC1=CC=C(C=C1)C(C)C,10409,bmse000503,1
isomeric,CC1=CC=C(C=C1)C(C)C,10409,bmse000503,1
canonical,CC1=CCC(=C(C)C)CC1,10431,bmse000504,1
isomeric,CC1=CCC(=C(C)C)CC1,10431,bmse000504,1
Canonical,CC(C)C1=CC=C(C=C1)CO,10451,bmse000505,1
Isomeric,CC(C)C1=CC=C(C=C1)CO,10451,bmse000505,1
canonical,C1=CC=C(C=C1)C2=CC=CC=C2,10466,bmse000506,1
isomeric,C1=CC=C(C=C1)C2=CC=CC=C2,10466,bmse000506,1
canonical,CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C,10488,bmse000507,1
isomeric,CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C,10488,bmse000507,1
canonical,CC(C)C1=CC=C(C=C1)C=O,10511,bmse000508,1
isomeric,CC(C)C1=CC=C(C=C1)C=O,10511,bmse000508,1
canonical,CCCCCCCCCCCC(=O)O,10533,bmse000509,1
isomeric,CCCCCCCCCCCC(=O)O,10533,bmse000509,1
canonical,CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C,10554,bmse000510,1
isomeric,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C,10554,bmse000510,1
canonical,COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O,10577,bmse000511,1
isomeric,COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O,10577,bmse000511,1
canonical,CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C,10600,bmse000512,1
isomeric,CC12CCC(=O)C=C1CCC3C2CC[C@]4(C3CCC4(C(=O)CO)O)C,10600,bmse000512,1
canonical,C1CC(=O)CCC1=O,10623,bmse000513,1
isomeric,C1CC(=O)CCC1=O,10623,bmse000513,1
canonical,C1C(=O)CC2=CC=CC=C21,10644,bmse000514,1
isomeric,C1C(=O)CC2=CC=CC=C21,10644,bmse000514,1
canonical,CC1=CC=CC=C1CO,10666,bmse000515,1
isomeric,CC1=CC=CC=C1CO,10666,bmse000515,1
canonical,CC1=CNC2=CC=CC=C12,10688,bmse000516,1
isomeric,CC1=CNC2=CC=CC=C12,10688,bmse000516,1
canonical,C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)Cl)Cl,10710,bmse000517,1
isomeric,C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)Cl)Cl,10710,bmse000517,1
canonical,CC(=O)C1=CC=C(C=C1)Cl,10733,bmse000518,1
isomeric,CC(=O)C1=CC=C(C=C1)Cl,10733,bmse000518,1
canonical,CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C,10756,bmse000519,1
isomeric,CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,10756,bmse000519,1
canonical,CC1=CC=C(C=C1)CO,10778,bmse000520,1
isomeric,CC1=CC=C(C=C1)CO,10778,bmse000520,1
canonical,C1=CC=C2C(=C1)C3=CC=CC=C3C2=O,10800,bmse000521,1
isomeric,C1=CC=C2C(=C1)C3=CC=CC=C3C2=O,10800,bmse000521,1
canonical,CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4=O)C,10823,bmse000522,1
isomeric,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4=O)C,10823,bmse000522,1
canonical,CC1(C2CCC(O1)(CC2)C)C,10845,bmse000523,1
isomeric,CC1(C2CCC(O1)(CC2)C)C,10845,bmse000523,1
canonical,C1C2=CC=CC=C2C3=CC=CC=C31,10868,bmse000524,1
isomeric,C1C2=CC=CC=C2C3=CC=CC=C31,10868,bmse000524,1
canonical,CCC=CCC1C(CCC1=O)CC(=O)O,10891,bmse000525,1
isomeric,CC\C=C/C[C@@H]1[C@H](CCC1=O)CC(=O)O,10891,bmse000525,1
canonical,CC1=CC=CC=C1C,10913,bmse000526,1
isomeric,CC1=CC=CC=C1C,10913,bmse000526,1
canonical,CC1=CC=C(C=C1)C=O,10936,bmse000527,1
isomeric,CC1=CC=C(C=C1)C=O,10936,bmse000527,1
canonical,CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C,10959,bmse000528,1
isomeric,CC[C@@H](\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C,10959,bmse000528,1
canonical,CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C,10981,bmse000529,1
isomeric,CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C,10981,bmse000529,1
canonical,C1CCC2=CC=CC=C2C1,11003,bmse000530,1
isomeric,C1CCC2=CC=CC=C2C1,11003,bmse000530,1
canonical,CC1=CC=CC2=CC=CC=C12,11025,bmse000531,1
isomeric,CC1=CC=CC2=CC=CC=C12,11025,bmse000531,1
canonical,C1=CC=C2C(=C1)C=CC=C2C=O,11047,bmse000532,1
isomeric,C1=CC=C2C(=C1)C=CC=C2C=O,11047,bmse000532,1
canonical,CC1CCC(CC1O)C(=C)C,11069,bmse000533,1
isomeric,C[C@@H]1CC[C@H](C[C@H]1O)C(=C)C,11069,bmse000533,1
canonical,CC1(C2CC=C(C1C2)C=O)C,11091,bmse000534,1
isomeric,CC1(C2CC=C(C1C2)C=O)C,11091,bmse000534,1
canonical,CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C,11112,bmse000535,1
isomeric,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C,11112,bmse000535,1
canonical,CCCC=CC=O,11134,bmse000536,1
isomeric,CCC\C=C\C=O,11134,bmse000536,1
canonical,CC1=CC2=CC=CC=C2C=C1,11156,bmse000537,1
isomeric,CC1=CC2=CC=CC=C2C=C1,11156,bmse000537,1
canonical,CC1=C(C(=O)C=CO1)O,11176,bmse000538,1
isomeric,CC1=C(C(=O)C=CO1)O,11176,bmse000538,1
canonical,C1C2=CC=CC=C2COC1=O,11196,bmse000539,1
isomeric,C1C2=CC=CC=C2COC1=O,11196,bmse000539,1
canonical,CC1=CC(=CC=C1)CO,11216,bmse000540,1
isomeric,CC1=CC(=CC=C1)CO,11216,bmse000540,1
canonical,CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C,11239,bmse000541,1
isomeric,CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C,11239,bmse000541,1
canonical,C1CSSC1CCCCC(=O)O,11261,bmse000542,1
isomeric,C1CSSC1CCCCC(=O)O,11261,bmse000542,1
canonical,CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O,11283,bmse000543,1
isomeric,C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O,11283,bmse000543,1
canonical,CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C,11306,bmse000544,1
isomeric,CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C,11306,bmse000544,1
canonical,C1CCCCC1,11329,bmse000545,1
isomeric,C1CCCCC1,11329,bmse000545,1
canonical,CC1=C2C(=CC(=C1)O)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C,11374,bmse000547,1
isomeric,CC1=C2C(=CC(=C1)O)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C,11374,bmse000547,1
canonical,C1=CC=C2C(=C1)C3=CC=CC=C3O2,11396,bmse000548,1
isomeric,C1=CC=C2C(=C1)C3=CC=CC=C3O2,11396,bmse000548,1
canonical,CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O,11418,bmse000549,1
isomeric,C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O,11418,bmse000549,1
canonical,CCCCCCC(=O)OCC,11440,bmse000550,1
isomeric,CCCCCCC(=O)OCC,11440,bmse000550,1
canonical,CCC=CCC1C(CCC1=O)CC(=O)OC,11461,bmse000551,1
isomeric,CCC=CCC1C(CCC1=O)CC(=O)OC,11461,bmse000551,1
canonical,CC1=CC=CC(=C1)C=O,11483,bmse000552,1
isomeric,CC1=CC=CC(=C1)C=O,11483,bmse000552,1
canonical,CC1=CC=CC(=C1)C(=O)O,11506,bmse000553,1
isomeric,CC1=CC=CC(=C1)C(=O)O,11506,bmse000553,1
canonical,CC1=CC(=CC=C1)C,11529,bmse000554,1
isomeric,CC1=CC(=CC=C1)C,11529,bmse000554,1
canonical,CC1(C2CC=C(C1C2)CO)C,11551,bmse000555,1
isomeric,CC1(C2CC=C(C1C2)CO)C,11551,bmse000555,1
canonical,CC1=CC=CC=C1C=O,11573,bmse000556,1
isomeric,CC1=CC=CC=C1C=O,11573,bmse000556,1
canonical,CC1=CC=CC=C1C(=O)O,11596,bmse000557,1
isomeric,CC1=CC=CC=C1C(=O)O,11596,bmse000557,1
canonical,CCCCCCCCCCCCCCC(=O)O,11619,bmse000558,1
isomeric,CCCCCCCCCCCCCCC(=O)O,11619,bmse000558,1
canonical,CC(=C)C1CCC(=CC1)CO,11640,bmse000559,1
isomeric,CC(=C)[C@H]1CCC(=CC1)CO,11640,bmse000559,1
canonical,C1=CC=C2C(=C1)C=CC3=CC=CC=C32,11662,bmse000560,1
isomeric,C1=CC=C2C(=C1)C=CC3=CC=CC=C32,11662,bmse000560,1
canonical,CC1(C2CC1C(=C)C(C2)O)C,11684,bmse000561,1
isomeric,CC1(C2CC1C(=C)[C@@H](C2)O)C,11684,bmse000561,1
canonical,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C,11706,bmse000562,1
isomeric,CC1=C(C(CCC1)(C)C)\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C,11706,bmse000562,1
canonical,CCCCCCCCCCC(=O)O,11728,bmse000563,1
isomeric,CCCCCCCCCCC(=O)O,11728,bmse000563,1
canonical,C1=CC=C2C(=C1)C(C3=CC=CC=C32)O,11749,bmse000564,1
isomeric,C1=CC=C2C(=C1)C(C3=CC=CC=C32)O,11749,bmse000564,1
canonical,CCCCCCC=CCCCC(=O)O,11771,bmse000565,1
isomeric,CCCCCC\C=C/CCCC(=O)O,11771,bmse000565,1
canonical,CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC,11793,bmse000566,1
isomeric,CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC,11793,bmse000566,1
canonical,CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br,11815,bmse000567,1
isomeric,CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br,11815,bmse000567,1
canonical,C(CCl)Cl,11838,bmse000568,1
isomeric,C(CCl)Cl,11838,bmse000568,1
canonical,C1C2C(C(C(C(O1)O2)O)O)O,11859,bmse000569,1
isomeric,C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O1)O2)O)O)O,11859,bmse000569,1
canonical,CC(C)C(C(=O)O)O,11880,bmse000570,1
isomeric,CC(C)[C@@H](C(=O)O)O,11880,bmse000570,1
canonical,CCCCC(C(=O)O)O,11901,bmse000571,1
isomeric,CCCCC(C(=O)O)O,11901,bmse000571,1
canonical,CCCCCCC(C(=O)O)O,11922,bmse000572,1
isomeric,CCCCCCC(C(=O)O)O,11922,bmse000572,1
canonical,C1=CC(=CC(=C1)O)C(C(=O)O)O,11944,bmse000573,1
isomeric,C1=CC(=CC(=C1)O)C(C(=O)O)O,11944,bmse000573,1
canonical,CCC(C)C(=O)C(=O)O,11966,bmse000574,1
isomeric,CCC(C)C(=O)C(=O)O,11966,bmse000574,1
canonical,CC(CC(=O)O)CC(=O)O,11987,bmse000575,1
isomeric,CC(CC(=O)O)CC(=O)O,11987,bmse000575,1
canonical,CC(=O)C1=CC(=C(C(=C1)OC)O)OC,12009,bmse000576,1
isomeric,CC(=O)C1=CC(=C(C(=C1)OC)O)OC,12009,bmse000576,1
canonical,CN1C(CCC1=O)C2=CN=CC=C2,12032,bmse000577,1
isomeric,CN1[C@@H](CCC1=O)C2=CN=CC=C2,12032,bmse000577,1
canonical,CCC(C(=O)O)C(=O)O,12054,bmse000578,1
isomeric,CCC(C(=O)O)C(=O)O,12054,bmse000578,1
canonical,CCOC(=O)CC(=O)O,12076,bmse000579,1
isomeric,CCOC(=O)CC(=O)O,12076,bmse000579,1
Canonical,COC(=O)CCCC(=O)O,12096,bmse000580,1
Isomeric,COC(=O)CCCC(=O)O,12096,bmse000580,1
canonical,CC(=CC(=O)O)C,12111,bmse000581,1
isomeric,CC(=CC(=O)O)C,12111,bmse000581,1
canonical,C1=CC(=CC=C1C=O)O,12133,bmse000582,1
isomeric,C1=CC(=CC=C1C=O)O,12133,bmse000582,1
canonical,C1=CC(=CC=C1C(=O)O)O,12156,bmse000583,1
isomeric,C1=CC(=CC=C1C(=O)O)O,12156,bmse000583,1
canonical,CC(=O)C1=CC(=C(C=C1)O)OC,12179,bmse000584,1
isomeric,CC(=O)C1=CC(=C(C=C1)O)OC,12179,bmse000584,1
canonical,COC1=C(C=CC(=C1)CCCO)O,12202,bmse000585,1
isomeric,COC1=C(C=CC(=C1)CCCO)O,12202,bmse000585,1
canonical,COC1=CC(=CC(=C1O)OC)CCCO,12225,bmse000586,1
isomeric,COC1=CC(=CC(=C1O)OC)CCCO,12225,bmse000586,1
canonical,COC1=C(C=CC(=C1)C=CC(=O)O)O,12248,bmse000587,1
isomeric,COC1=C(C=CC(=C1)\C=C\C(=O)O)O,12248,bmse000587,1
canonical,C1CC(N(C1)C(=O)CN)C(=O)O,12271,bmse000588,1
isomeric,C1CC(N(C1)C(=O)CN)C(=O)O,12271,bmse000588,1
canonical,COC1=CC(=CC(=C1O)OC)C=CC(=O)OC,12293,bmse000589,1
isomeric,COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC,12293,bmse000589,1
canonical,CCCCCCCCCCCCCCCC(=O)O,12315,bmse000590,1
isomeric,CCCCCCCCCCCCCCCC(=O)O,12315,bmse000590,1
canonical,C1=CC(=CC=C1C=CC(=O)O)O,12336,bmse000591,1
isomeric,C1=CC(=CC=C1/C=C/C(=O)O)O,12336,bmse000591,1
canonical,C1=CC(=CC=C1C=CCO)O,12359,bmse000592,1
isomeric,C1=CC(=CC=C1/C=C/CO)O,12359,bmse000592,1
canonical,CC(=O)C1=CC=C(C=C1)O,12381,bmse000593,1
isomeric,CC(=O)C1=CC=C(C=C1)O,12381,bmse000593,1
canonical,COC1=CC(=CC(=C1O)OC)C=CC(=O)O,12404,bmse000594,1
isomeric,COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O,12404,bmse000594,1
canonical,COC1=CC(=CC(=C1O)OC)C=O,12427,bmse000595,1
isomeric,COC1=CC(=CC(=C1O)OC)C=O,12427,bmse000595,1
canonical,C(C=CCC(=O)O)C(=O)O,12450,bmse000596,1
isomeric,C(/C=C/CC(=O)O)C(=O)O,12450,bmse000596,1
canonical,COC1=C(C=CC(=C1)C=O)O,12472,bmse000597,1
isomeric,COC1=C(C=CC(=C1)C=O)O,12472,bmse000597,1
canonical,CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O,12495,bmse000598,1
isomeric,CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O,12495,bmse000598,1
canonical,CC(C)C1=CC=C(C=C1)CO,12518,bmse000599,1
isomeric,CC(C)C1=CC=C(C=C1)CO,12518,bmse000599,1
canonical,CC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O,12539,bmse000600,1
isomeric,CC1=C(C(=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)O,12539,bmse000600,1
canonical,COC1=C(C=CC(=C1)C=CC=O)O,12560,bmse000601,1
isomeric,COC1=C(C=CC(=C1)/C=C/C=O)O,12560,bmse000601,1
canonical,COC1=C(C=CC(=C1)C=CCO)O,12583,bmse000602,1
isomeric,COC1=C(C=CC(=C1)/C=C/CO)O,12583,bmse000602,1
canonical,C1CCC(CC1)C(=O)O,12606,bmse000603,1
isomeric,C1CCC(CC1)C(=O)O,12606,bmse000603,1
canonical,CCCCCC=CCC=CCCCCCCCC(=O)O,12627,bmse000604,1
isomeric,CCCCC\C=C/C\C=C/CCCCCCCC(=O)O,12627,bmse000604,1
canonical,COC(=O)C=CC1=CC=C(C=C1)O,12649,bmse000605,1
isomeric,COC(=O)C=CC1=CC=C(C=C1)O,12649,bmse000605,1
canonical,COC1=CC(=CC(=C1O)OC)C=CC=O,12672,bmse000606,1
isomeric,COC1=CC(=CC(=C1O)OC)/C=C/C=O,12672,bmse000606,1
canonical,COC1=CC(=CC(=C1O)OC)C(=O)O,12695,bmse000607,1
isomeric,COC1=CC(=CC(=C1O)OC)C(=O)O,12695,bmse000607,1
canonical,COC1=C(C=CC(=C1)C=CCO)OC2C(C(C(C(O2)CO)O)O)O,12718,bmse000608,1
isomeric,COC1=C(C=CC(=C1)/C=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,12718,bmse000608,1
canonical,COC1=C(C=CC(=C1)C=CC(=O)OC)O,12739,bmse000609,1
isomeric,COC1=C(C=CC(=C1)/C=C/C(=O)OC)O,12739,bmse000609,1
canonical,CC(=O)NCC(=O)O,12761,bmse000610,1
isomeric,CC(=O)NCC(=O)O,12761,bmse000610,1
canonical,C1=CC(=CC=C1C=CC=O)O,12781,bmse000611,1
isomeric,C1=CC(=CC=C1/C=C/C=O)O,12781,bmse000611,1
canonical,COC1=CC(=CC(=C1O)OC)C=CCO,12803,bmse000612,1
isomeric,COC1=CC(=CC(=C1O)OC)/C=C/CO,12803,bmse000612,1
canonical,COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO,12824,bmse000613,1
isomeric,COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/CO,12824,bmse000613,1
canonical,COC1=C(C=CC(=C1)C(=O)O)O,12845,bmse000614,1
isomeric,COC1=C(C=CC(=C1)C(=O)O)O,12845,bmse000614,1
canonical,C1=COC(=C1)C(=O)NCC(=O)O,12867,bmse000615,1
isomeric,C1=COC(=C1)C(=O)NCC(=O)O,12867,bmse000615,1
canonical,CCCCCC=CC(=O)O,12889,bmse000616,1
isomeric,CCCCC/C=C/C(=O)O,12889,bmse000616,1
canonical,CCC(C1=CC=CC=C1)C(=O)O,12912,bmse000617,1
isomeric,CCC(C1=CC=CC=C1)C(=O)O,12912,bmse000617,1
canonical,COC1=C(C=C(C=C1)C=CC(=O)O)O,12934,bmse000618,1
isomeric,COC1=C(C=C(C=C1)/C=C/C(=O)O)O,12934,bmse000618,1
canonical,CC(CCC(=O)O)CC(=O)O,12957,bmse000619,1
isomeric,C[C@H](CCC(=O)O)CC(=O)O,12957,bmse000619,1
canonical,CC1=CC=CC(=C1O)C(=O)O,12980,bmse000620,1
isomeric,CC1=CC=CC(=C1O)C(=O)O,12980,bmse000620,1
canonical,C1=CC(=CN=C1)C=NO,13003,bmse000621,1
isomeric,C1=CC(=CN=C1)/C=N/O,13003,bmse000621,1
canonical,C1=CC(=CN=C1)C#N,13025,bmse000622,1
isomeric,C1=CC(=CN=C1)C#N,13025,bmse000622,1
canonical,C1=CC(=CC=C1CO)O,13047,bmse000623,1
isomeric,C1=CC(=CC=C1CO)O,13047,bmse000623,1
canonical,CC1=CC(=C(C=C1)C(=O)O)O,13069,bmse000624,1
isomeric,CC1=CC(=C(C=C1)C(=O)O)O,13069,bmse000624,1
canonical,CC(C)CCC(=O)O,13092,bmse000625,1
isomeric,CC(C)CCC(=O)O,13092,bmse000625,1
canonical,COC1=CC2=C(C=C1)NC=C2CCN,13115,bmse000626,1
isomeric,COC1=CC2=C(C=C1)NC=C2CCN,13115,bmse000626,1
canonical,CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)C=C4C(=C(C(=O)N4)C=C)C,13138,bmse000627,1
isomeric,CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C,13138,bmse000627,1
canonical,CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C,13161,bmse000628,1
isomeric,CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C,13161,bmse000628,1
canonical,C1=CC(=CC=C1C(C(=O)O)N)O,13184,bmse000629,1
isomeric,C1=CC(=CC=C1[C@@H](C(=O)O)N)O,13184,bmse000629,1
canonical,C1CCC(CC1)NC=O,13207,bmse000630,1
isomeric,C1CCC(CC1)NC=O,13207,bmse000630,1
canonical,CC(C(C(=O)O)N)OP(=O)(O)O,13230,bmse000631,1
isomeric,CC(C(C(=O)O)N)OP(=O)(O)O,13230,bmse000631,1
canonical,C(C(=O)O)S(=O)(=O)O,13252,bmse000632,1
isomeric,C(C(=O)O)S(=O)(=O)O,13252,bmse000632,1
canonical,C(=C(Cl)Cl)(Cl)Cl,13273,bmse000633,1
isomeric,C(=C(Cl)Cl)(Cl)Cl,13273,bmse000633,1
canonical,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,13290,bmse000634,1
isomeric,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,13290,bmse000634,1
Canonical,C1=CC(=CC=C1OCC(=O)O)Cl,13309,bmse000635,1
Isomeric,C1=CC(=CC=C1OCC(=O)O)Cl,13309,bmse000635,1
Canonical,C1=CC=C(C=C1)CC(=O)NCC(=O)O,13322,bmse000636,1
Isomeric,C1=CC=C(C=C1)CC(=O)NCC(=O)O,13322,bmse000636,1
Canonical,C(C(=O)O)P(=O)(O)O,13335,bmse000637,1
Isomeric,C(C(=O)O)P(=O)(O)O,13335,bmse000637,1
canonical,CC(=C)C1CCC(=CC1)C=O,13350,bmse000638,1
isomeric,CC(=C)[C@H]1CCC(=CC1)C=O,13350,bmse000638,1
canonical,C[N+]1=CC=CC(=C1)C(=O)N,13372,bmse000639,1
isomeric,C[N+]1=CC=CC(=C1)C(=O)N,13372,bmse000639,1
canonical,C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O,13394,bmse000640,1
isomeric,C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O,13394,bmse000640,1
canonical,C(CNC(=O)N)C(=O)O,13416,bmse000641,1
isomeric,C(CNC(=O)N)C(=O)O,13416,bmse000641,1
canonical,CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O,13438,bmse000642,1
isomeric,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O,13438,bmse000642,1
canonical,CCCCCCCCC=CCCCCCCCC(=O)O,13460,bmse000643,1
isomeric,CCCCCCCC/C=C/CCCCCCCC(=O)O,13460,bmse000643,1
canonical,CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C,13482,bmse000644,1
isomeric,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,13482,bmse000644,1
canonical,C1=CC=C2C(=C1)C(=CN2)C=O,13504,bmse000645,1
isomeric,C1=CC=C2C(=C1)C(=CN2)C=O,13504,bmse000645,1
canonical,C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O,13527,bmse000646,1
isomeric,C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O,13527,bmse000646,1
canonical,CC=O,13549,bmse000647,1
isomeric,CC=O,13549,bmse000647,1
canonical,C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O,13570,bmse000648,1
isomeric,C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O,13570,bmse000648,1
canonical,CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3,13592,bmse000649,1
isomeric,CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3,13592,bmse000649,1
canonical,CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C,13614,bmse000650,1
isomeric,C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,13614,bmse000650,1
canonical,CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C,13636,bmse000651,1
isomeric,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,13636,bmse000651,1
canonical,C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O,13659,bmse000652,1
isomeric,C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@]([C@H]2O)(CO)O)CO)O)O)O)O,13659,bmse000652,1
canonical,CCOP(=S)([O-])OCC.[K+],13681,bmse000653,1
isomeric,CCOP(=S)([O-])OCC.[K+],13681,bmse000653,1
canonical,CC(CCC(=O)O)C(=O)O,13702,bmse000654,1
isomeric,CC(CCC(=O)O)C(=O)O,13702,bmse000654,1
canonical,C1=CC=C2C(C(C=CC2=C1)O)O,13725,bmse000655,1
isomeric,C1=CC=C2[C@H]([C@H](C=CC2=C1)O)O,13725,bmse000655,1
canonical,C(#N)N,13748,bmse000656,1
isomeric,C(#N)N,13748,bmse000656,1
canonical,C1CCC(CC1)NS(=O)(=O)O,13766,bmse000657,1
isomeric,C1CCC(CC1)NS(=O)(=O)O,13766,bmse000657,1
canonical,C1=CC=C(C=C1)CC(=O)NCC(=O)O,13788,bmse000658,1
isomeric,C1=CC=C(C=C1)CC(=O)NCC(=O)O,13788,bmse000658,1
canonical,C1=CC=C(C=C1)CCO,13811,bmse000659,1
isomeric,C1=CC=C(C=C1)CCO,13811,bmse000659,1
canonical,C(C(=O)O)P(=O)(O)O,13833,bmse000660,1
isomeric,C(C(=O)O)P(=O)(O)O,13833,bmse000660,1
canonical,C1=C(C(=CC(=C1Cl)O)Cl)O,13854,bmse000661,1
isomeric,C1=C(C(=CC(=C1Cl)O)Cl)O,13854,bmse000661,1
canonical,CC(C)C1=CC=C(C=C1)C(=O)O,13876,bmse000662,1
isomeric,CC(C)C1=CC=C(C=C1)C(=O)O,13876,bmse000662,1
canonical,CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C,13899,bmse000663,1
isomeric,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C,13899,bmse000663,1
canonical,CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O,13922,bmse000664,1
isomeric,CC[C@@H]1[C@@](C([C@H](C(=O)[C@@H](C[C@@](C(C(C([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)OC3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O,13922,bmse000664,1
canonical,CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C,13943,bmse000665,1
isomeric,C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C,13943,bmse000665,1
canonical,C1=CC=C2C(=C1)C3=CC=CC=C3N2,13964,bmse000666,1
isomeric,C1=CC=C2C(=C1)C3=CC=CC=C3N2,13964,bmse000666,1
canonical,CC1=CCC(CC1)C(C)(C)O,13985,bmse000667,1
isomeric,CC1=CC[C@H](CC1)C(C)(C)O,13985,bmse000667,1
canonical,C1=CC=C(C=C1)C(=O)N,14006,bmse000668,1
isomeric,C1=CC=C(C=C1)C(=O)N,14006,bmse000668,1
canonical,CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O,14027,bmse000669,1
isomeric,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O,14027,bmse000669,1
canonical,CC(=O)C1=CC=C(C=C1)O,14049,bmse000670,1
isomeric,CC(=O)C1=CC=C(C=C1)O,14049,bmse000670,1
canonical,C1=CC(=CC=C1C(CO)C2=CC=C(C=C2)Cl)Cl,14070,bmse000671,1
isomeric,C1=CC(=CC=C1C(CO)C2=CC=C(C=C2)Cl)Cl,14070,bmse000671,1
canonical,C1=CC(=C(C=C1Cl)Cl)C(=O)O,14092,bmse000672,1
isomeric,C1=CC(=C(C=C1Cl)Cl)C(=O)O,14092,bmse000672,1
canonical,C1=CC(=C(C=C1Cl)O)Cl,14113,bmse000673,1
isomeric,C1=CC(=C(C=C1Cl)O)Cl,14113,bmse000673,1
canonical,C1=CC(=C(C(=C1)Cl)O)Cl,14135,bmse000674,1
isomeric,C1=CC(=C(C(=C1)Cl)O)Cl,14135,bmse000674,1
canonical,C1=CC=C(C=C1)CCC(=O)O,14156,bmse000675,1
isomeric,C1=CC=C(C=C1)CCC(=O)O,14156,bmse000675,1
canonical,C1=CC=C(C=C1)[N+](=O)[O-],14177,bmse000676,1
isomeric,C1=CC=C(C=C1)[N+](=O)[O-],14177,bmse000676,1
canonical,C1=CC=C(C(=C1)C=O)O,14198,bmse000677,1
isomeric,C1=CC=C(C(=C1)C=O)O,14198,bmse000677,1
canonical,C1=C(C=C(C(=C1Cl)O)Cl)Cl,14219,bmse000678,1
isomeric,C1=C(C=C(C(=C1Cl)O)Cl)Cl,14219,bmse000678,1
canonical,C1=CC=C2C=C(C=CC2=C1)C=O,14240,bmse000679,1
isomeric,C1=CC=C2C=C(C=CC2=C1)C=O,14240,bmse000679,1
canonical,C1=CC(=C(C=C1CCC(=O)O)O)O,14261,bmse000680,1
isomeric,C1=CC(=C(C=C1CCC(=O)O)O)O,14261,bmse000680,1
canonical,CCC1=CC=C(C=C1)O,14283,bmse000681,1
isomeric,CCC1=CC=C(C=C1)O,14283,bmse000681,1
canonical,COC1=C(C=C(C=C1)CC(=O)O)OC,14305,bmse000682,1
isomeric,COC1=C(C=C(C=C1)CC(=O)O)OC,14305,bmse000682,1
canonical,C1=CC=C2C=C(C=CC2=C1)CO,14326,bmse000683,1
isomeric,C1=CC=C2C=C(C=CC2=C1)CO,14326,bmse000683,1
canonical,C1=CC(=C(C=C1C(C(=O)O)O)O)O,14348,bmse000684,1
isomeric,C1=CC(=C(C=C1C(C(=O)O)O)O)O,14348,bmse000684,1
canonical,C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O,14369,bmse000685,1
isomeric,C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O,14369,bmse000685,1
canonical,CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C,14389,bmse000686,1
isomeric,C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C,14389,bmse000686,1
canonical,CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21,14410,bmse000687,1
isomeric,C[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21,14410,bmse000687,1
canonical,C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O,14431,bmse000688,1
isomeric,C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O,14431,bmse000688,1
canonical,C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O,14451,bmse000689,1
isomeric,C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O,14451,bmse000689,1
canonical,C1=CC=C2C(=C1)C=CC=C2CO,14472,bmse000690,1
isomeric,C1=CC=C2C(=C1)C=CC=C2CO,14472,bmse000690,1
canonical,C1=CC(=C(C=C1Cl)Cl)O,14492,bmse000691,1
isomeric,C1=CC(=C(C=C1Cl)Cl)O,14492,bmse000691,1
canonical,COC1=CC=CC(=C1N)C(=O)O,14512,bmse000692,1
isomeric,COC1=CC=CC(=C1N)C(=O)O,14512,bmse000692,1
canonical,C1=CC=C2C=C(C=CC2=C1)C(=O)O,14532,bmse000693,1
isomeric,C1=CC=C2C=C(C=CC2=C1)C(=O)O,14532,bmse000693,1
canonical,COC1=CC2=C(C=C1)NC=C2CC(=O)O,14552,bmse000694,1
isomeric,COC1=CC2=C(C=C1)NC=C2CC(=O)O,14552,bmse000694,1
canonical,C1=CC=C(C=C1)CC(CC(=O)O)C(=O)O,14573,bmse000695,1
isomeric,C1=CC=C(C=C1)CC(CC(=O)O)C(=O)O,14573,bmse000695,1
canonical,C1=CC=C2C(=C1)C(=CN2)CC(=O)N,14595,bmse000696,1
isomeric,C1=CC=C2C(=C1)C(=CN2)CC(=O)N,14595,bmse000696,1
canonical,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O,14616,bmse000697,1
isomeric,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O,14616,bmse000697,1
canonical,CC(=C)C1CCC(=CC1)C(=O)O,14633,bmse000698,1
isomeric,CC(=C)[C@H]1CCC(=CC1)C(=O)O,14633,bmse000698,1
canonical,CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O,14655,bmse000699,1
isomeric,CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O,14655,bmse000699,1
canonical,C(CCCCCCCC(=O)O)CCCCCCCO,14677,bmse000700,1
isomeric,C(CCCCCCCC(=O)O)CCCCCCCO,14677,bmse000700,1
canonical,C1=CC=C(C=C1)CCCC(=O)O,14697,bmse000701,1
isomeric,C1=CC=C(C=C1)CCCC(=O)O,14697,bmse000701,1
canonical,CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C,14719,bmse000702,1
isomeric,CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4[C@@]3(CCC(C4)O)C)O)C,14719,bmse000702,1
canonical,COC1=C(C=CC(=C1)C(C(=O)O)O)O,14740,bmse000703,1
isomeric,COC1=C(C=CC(=C1)C(C(=O)O)O)O,14740,bmse000703,1
canonical,C1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2,14761,bmse000704,1
isomeric,C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2,14761,bmse000704,1
canonical,C(C(=CC(=O)O)C(=O)O)C(=O)O,14782,bmse000705,1
isomeric,C(/C(=C/C(=O)O)/C(=O)O)C(=O)O,14782,bmse000705,1
canonical,C(C(C(=O)O)N)S(=O)O,14803,bmse000706,1
isomeric,C([C@@H](C(=O)O)N)S(=O)O,14803,bmse000706,1
canonical,CC(=O)NC(CC1=CN=CN1)C(=O)O,14824,bmse000707,1
isomeric,CC(=O)NC(CC1=CN=CN1)C(=O)O,14824,bmse000707,1
canonical,C1=CC(=CN=C1)C(=O)NCC(=O)O,14845,bmse000708,1
isomeric,C1=CC(=CN=C1)C(=O)NCC(=O)O,14845,bmse000708,1
canonical,CN(C)C=O,14866,bmse000709,1
isomeric,CN(C)C=O,14866,bmse000709,1
Canonical,CC(=O)OCC(C(=O)O)N.Cl,14884,bmse000710,1
Isomeric,CC(=O)OCC(C(=O)O)N.Cl,14884,bmse000710,1
canonical,C(CC(C(=O)O)N)CN=C(N)N,14898,bmse000711,1
isomeric,C(C[C@@H](C(=O)O)N)CN=C(N)N,14898,bmse000711,1
canonical,C1CC(OC1CO)N2C=CC(=NC2=O)N,14918,bmse000712,1
isomeric,C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N,14918,bmse000712,1
canonical,C(C(C(=O)O)N)P(=O)(O)O,14938,bmse000713,1
isomeric,C(C(C(=O)O)N)P(=O)(O)O,14938,bmse000713,1
canonical,CCC1CCCCN1,14958,bmse000714,1
isomeric,CCC1CCCCN1,14958,bmse000714,1
canonical,C1=CC=C(C(=C1)CC(=O)O)O,14978,bmse000715,1
isomeric,C1=CC=C(C(=C1)CC(=O)O)O,14978,bmse000715,1
canonical,C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O,14998,bmse000716,1
isomeric,C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O,14998,bmse000716,1
canonical,CCCCCCCCCCCCCCCC[N+](C)(C)C,15017,bmse000717,1
isomeric,CCCCCCCCCCCCCCCC[N+](C)(C)C,15017,bmse000717,1
canonical,C(C=CCl)Cl,15035,bmse000718,1
isomeric,C(/C=C\Cl)Cl,15035,bmse000718,1
canonical,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,15055,bmse000719,1
isomeric,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,15055,bmse000719,1
canonical,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O,15074,bmse000720,1
isomeric,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O,15074,bmse000720,1
canonical,C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)O,15095,bmse000721,1
isomeric,C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)O,15095,bmse000721,1
canonical,C1C(O1)CCl,15116,bmse000722,1
isomeric,C1C(O1)CCl,15116,bmse000722,1
canonical,COC(=O)CNC(=O)C1=CC=CO1,15137,bmse000723,1
isomeric,COC(=O)CNC(=O)C1=CC=CO1,15137,bmse000723,1
canonical,C1=CC=C(C(=C1)N)F,15158,bmse000724,1
isomeric,C1=CC=C(C(=C1)N)F,15158,bmse000724,1
canonical,CCC(C)C1=CC=CC=C1,15179,bmse000725,1
isomeric,CCC(C)C1=CC=CC=C1,15179,bmse000725,1
canonical,C1=CC(=CC=C1N)S(=O)(=O)O,15200,bmse000726,1
isomeric,C1=CC(=CC=C1N)S(=O)(=O)O,15200,bmse000726,1
canonical,CC=C(C)C(=O)O,15221,bmse000727,1
isomeric,C/C=C(\C)/C(=O)O,15221,bmse000727,1
canonical,C1CCC(CC1)(C(=O)O)N,15242,bmse000728,1
isomeric,C1CCC(CC1)(C(=O)O)N,15242,bmse000728,1
canonical,C1=CC(=C(C(=C1)F)F)CO,15262,bmse000729,1
isomeric,C1=CC(=C(C(=C1)F)F)CO,15262,bmse000729,1
canonical,CC(C)(CC(=O)O)C(=O)O,15283,bmse000730,1
isomeric,CC(C)(CC(=O)O)C(=O)O,15283,bmse000730,1
canonical,C1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)O)O,15303,bmse000731,1
isomeric,C1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)O)O,15303,bmse000731,1
canonical,CCSC1=NC=NC2=C1NC=N2,15324,bmse000732,1
isomeric,CCSC1=NC=NC2=C1NC=N2,15324,bmse000732,1
canonical,CC(CCC(=O)O)C1CCC2=C3CCC4CC(CCC4(C3CC(C12C)O)C)O,15346,bmse000733,1
isomeric,C[C@H](CCC(=O)O)[C@H]1CCC2=C3CC[C@@H]4C[C@@H](CC[C@@]4([C@H]3C[C@@H]([C@]12C)O)C)O,15346,bmse000733,1
canonical,CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC,15367,bmse000734,1
isomeric,CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC,15367,bmse000734,1
canonical,CC12CCC(CC1CCC3C2CC(C4(C3(CCC4C5=CC(=O)OC5)O)C)O)O,15388,bmse000735,1
isomeric,C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O,15388,bmse000735,1
Canonical,CC1=CC(=CC=C1)OC(=O)C,15410,bmse000736,1
Isomeric,CC1=CC(=CC=C1)OC(=O)C,15410,bmse000736,1
canonical,CCCCCCCCCCCCCC(=O)O,15424,bmse000737,1
isomeric,CCCCCCCCCCCCCC(=O)O,15424,bmse000737,1
canonical,CNC(=O)N,15444,bmse000738,1
isomeric,CNC(=O)N,15444,bmse000738,1
canonical,C1=CC(=CC=C1C(=O)O)F,15463,bmse000739,1
isomeric,C1=CC(=CC=C1C(=O)O)F,15463,bmse000739,1
canonical,COC1C(C(C(C(C1O)O)O)O)O,15483,bmse000740,1
isomeric,COC1[C@@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O,15483,bmse000740,1
canonical,CNC(CC(=O)O)C(=O)O,15505,bmse000741,1
isomeric,CN[C@@H](CC(=O)O)C(=O)O,15505,bmse000741,1
canonical,C1=CC=C(C=C1)OCC(=O)O,15526,bmse000742,1
isomeric,C1=CC=C(C=C1)OCC(=O)O,15526,bmse000742,1
canonical,C1=CC=C(C=C1)C(=O)C(=O)O,15547,bmse000743,1
isomeric,C1=CC=C(C=C1)C(=O)C(=O)O,15547,bmse000743,1
canonical,C1=C(NC=N1)CCN,15569,bmse000744,1
isomeric,C1=C(NC=N1)CCN,15569,bmse000744,1
canonical,C(CCN=C(N)N)CC(C(=O)O)N,15589,bmse000745,1
isomeric,C(CCN=C(N)N)C[C@@H](C(=O)O)N,15589,bmse000745,1
canonical,CC(=CC(=O)O)C(=O)O,15609,bmse000746,1
isomeric,C/C(=C\C(=O)O)/C(=O)O,15609,bmse000746,1
Canonical,CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC2C(C(C(OC2O)CO)O)O)I)N(C)C(=O)C)I,15627,bmse000747,1
Isomeric,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,15627,bmse000747,1
canonical,C1(=O)C(=O)NC(=O)N1,15641,bmse000748,1
isomeric,C1(=O)C(=O)NC(=O)N1,15641,bmse000748,1
canonical,CC12CCC3C(C1CCC2C(=O)CO)CC=C4C3(CCC(C4)O)C,15657,bmse000749,1
isomeric,CC12CCC3C(C1CCC2C(=O)CO)CC=C4C3(CCC(C4)O)C,15657,bmse000749,1
canonical,C1=CC=C(C(=C1)C(=O)OCCO)O,15677,bmse000750,1
isomeric,C1=CC=C(C(=C1)C(=O)OCCO)O,15677,bmse000750,1
canonical,CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC,15697,bmse000751,1
isomeric,CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC,15697,bmse000751,1
canonical,C1=CC=C(C=C1)CS(=O)(=O)F,15718,bmse000752,1
isomeric,C1=CC=C(C=C1)CS(=O)(=O)F,15718,bmse000752,1
canonical,CCCCCCCCCCCCOCCO,15738,bmse000753,1
isomeric,CCCCCCCCCCCCOCCO,15738,bmse000753,1
canonical,CC1(C=CC2=C(O1)C=C(C=C2)OC)C,15756,bmse000754,1
isomeric,CC1(C=CC2=C(O1)C=C(C=C2)OC)C,15756,bmse000754,1
canonical,C1CCC(CC1)C(CCN2CCCC2)(C3=CC=CC=C3)O,15777,bmse000755,1
isomeric,C1CCC(CC1)C(CCN2CCCC2)(C3=CC=CC=C3)O,15777,bmse000755,1
canonical,C1=CC=C2C(=C1)C3=C4C2=CC=CC4=C(C=C3)[N+](=O)[O-],15797,bmse000756,1
isomeric,C1=CC=C2C(=C1)C3=C4C2=CC=CC4=C(C=C3)[N+](=O)[O-],15797,bmse000756,1
canonical,C1=CC2=C(C=C1O)C(=CN2)CCN,15817,bmse000757,1
isomeric,C1=CC2=C(C=C1O)C(=CN2)CCN,15817,bmse000757,1
canonical,COC1=C2C=CC(=O)OC2=CC3=C1C=CO3,15838,bmse000758,1
isomeric,COC1=C2C=CC(=O)OC2=CC3=C1C=CO3,15838,bmse000758,1
canonical,CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O,15859,bmse000759,1
isomeric,CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,15859,bmse000759,1
Canonical,C(CCN=C(N)N)CC(C(=O)O)N,15878,bmse000760,1
Isomeric,C(CCN=C(N)N)C[C@@H](C(=O)O)N,15878,bmse000760,1
Canonical,CC(=CC(=O)O)C(=O)O,15890,bmse000761,1
Isomeric,C/C(=C\C(=O)O)/C(=O)O,15890,bmse000761,1
canonical,CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C,15903,bmse000762,1
isomeric,CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C,15903,bmse000762,1
canonical,CC1CC2CCC(O2)C(C(=O)OC(CC3CCC(O3)C(C(=O)OC(CC4CCC(O4)C(C(=O)OC(CC5CCC(O5)C(C(=O)O1)C)C)C)C)C)C)C,15924,bmse000763,1
isomeric,C[C@@H]1C[C@H]2CC[C@H](O2)[C@@H](C(=O)O[C@H](C[C@@H]3CC[C@@H](O3)[C@H](C(=O)O[C@@H](C[C@H]4CC[C@H](O4)[C@@H](C(=O)O[C@H](C[C@@H]5CC[C@@H](O5)[C@H](C(=O)O1)C)C)C)C)C)C)C,15924,bmse000763,1
canonical,CCCCCCCCCCCCCCCCCCC,15945,bmse000764,1
isomeric,CCCCCCCCCCCCCCCCCCC,15945,bmse000764,1
canonical,C[Si]1(O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)C,15964,bmse000765,1
isomeric,C[Si]1(O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)C,15964,bmse000765,1
canonical,C1=CC=C(C(=C1)N)S(=O)(=O)O,15983,bmse000766,1
isomeric,C1=CC=C(C(=C1)N)S(=O)(=O)O,15983,bmse000766,1
Canonical,C#CC(=O)O,16001,bmse000767,1
Isomeric,C#CC(=O)O,16001,bmse000767,1
canonical,C1=CC=C(C(=C1)CO)O,16014,bmse000768,1
isomeric,C1=CC=C(C(=C1)CO)O,16014,bmse000768,1
canonical,C1CSSC1CCCCC(=O)N,16035,bmse000769,1
isomeric,C1CSSC1CCCCC(=O)N,16035,bmse000769,1
canonical,C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O,16054,bmse000770,1
isomeric,C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,16054,bmse000770,1
canonical,C1=C(C(=CC(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O,16073,bmse000771,1
isomeric,C1=C(C(=CC(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O,16073,bmse000771,1
canonical,C1=CC=C(C(=C1)C(=O)NO)O,16092,bmse000772,1
isomeric,C1=CC=C(C(=C1)C(=O)NO)O,16092,bmse000772,1
canonical,C(CNCCNCCN)N,16111,bmse000773,1
isomeric,C(CNCCNCCN)N,16111,bmse000773,1
canonical,COP(=O)(OC)OC,16129,bmse000774,1
isomeric,COP(=O)(OC)OC,16129,bmse000774,1
canonical,COC1=CC=CC(=C1)C(=O)N,16147,bmse000775,1
isomeric,COC1=CC=CC(=C1)C(=O)N,16147,bmse000775,1
canonical,CN1C=NC=C1CC(C(=O)O)NC(=O)CCN,16167,bmse000776,1
isomeric,CN1C=NC=C1CC(C(=O)O)NC(=O)CCN,16167,bmse000776,1
canonical,CCCCOP(=O)(OCCCC)OCCCC,16188,bmse000777,1
isomeric,CCCCOP(=O)(OCCCC)OCCCC,16188,bmse000777,1
canonical,CC1=CCC(=CC1)C(C)C,16207,bmse000778,1
isomeric,CC1=CCC(=CC1)C(C)C,16207,bmse000778,1
canonical,CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl,16227,bmse000779,1
isomeric,CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl,16227,bmse000779,1
canonical,C[N+](C)(C)C,16246,bmse000780,1
isomeric,C[N+](C)(C)C,16246,bmse000780,1
canonical,CC(=S)N,16264,bmse000781,1
isomeric,CC(=S)N,16264,bmse000781,1
canonical,C[As](=O)(C)O,16282,bmse000786,1
isomeric,C[As](=O)(C)O,16282,bmse000786,1
canonical,C1COCCN1CCS(=O)(=O)O,16303,bmse000787,1
isomeric,C1COCCN1CCS(=O)(=O)O,16303,bmse000787,1
canonical,C1COCCN1CCCS(=O)(=O)O,16324,bmse000788,1
isomeric,C1COCCN1CCCS(=O)(=O)O,16324,bmse000788,1
isomeric,CN1CC(=O)N=C1N,16345,bmse000789,1
canonical,CN1CC(=O)N=C1N,16345,bmse000789,1
isomeric,C1=CN=CN1,16362,bmse000790,1
canonical,C1=CN=CN1,16362,bmse000790,1
isomeric,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O,16379,bmse000791,1
canonical,C(C1C(C(C(C(O1)O)O)O)O)O,16379,bmse000791,1
isomeric,C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-],16396,bmse000792,1
canonical,C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-],16396,bmse000792,1
canonical,C1C(C(C(C(O1)OC2COC(C(C2O)O)O)O)O)O,16411,bmse000793,1
isomeric,C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2COC([C@@H]([C@H]2O)O)O)O)O)O,16411,bmse000793,1
canonical,C[N+](C)(C)CCCC(=O)O,16430,bmse000794,1
isomeric,C[N+](C)(C)CCCC(=O)O,16430,bmse000794,1
canonical,C[Si](C)(C)CCCS(=O)(=O)[O-].[Na+],16448,bmse000795,1
isomeric,C[Si](C)(C)CCCS(=O)(=O)[O-].[Na+],16448,bmse000795,1
isomeric,C(CN)CN,16466,bmse000796,1
canonical,C(CN)CN,16466,bmse000796,1
isomeric,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O,16480,bmse000797,1
canonical,C(C1C(C(C(C(O1)O)O)O)O)O,16480,bmse000797,1
isomeric,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O,16494,bmse000798,1
canonical,C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O,16494,bmse000798,1
isomeric,C1[C@H]([C@H]([C@H](C(O1)(CO)O)O)O)O,16508,bmse000799,1
canonical,C1C(C(C(C(O1)(CO)O)O)O)O,16508,bmse000799,1
isomeric,C(C[C@@H](C(=O)O)N)CNC(=O)N,16522,bmse000800,1
canonical,C(CC(C(=O)O)N)CNC(=O)N,16522,bmse000800,1
isomeric,C(CC(=O)O)C(=O)C(=O)O,16536,bmse000801,1
canonical,C(CC(=O)O)C(=O)C(=O)O,16536,bmse000801,1
isomeric,C([C@@H](C([C@H](CO)O)O)O)O,16550,bmse000802,1
canonical,C(C(C(C(CO)O)O)O)O,16550,bmse000802,1
isomeric,C([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O,16564,bmse000803,1
canonical,C(C(C(C(C(CO)O)O)O)O)O,16564,bmse000803,1
isomeric,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)O)O)O)O,16578,bmse000804,1
canonical,C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O,16578,bmse000804,1
isomeric,C(CS(=O)(=O)O)N,16592,bmse000805,1
canonical,C(CS(=O)(=O)O)N,16592,bmse000805,1
isomeric,C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,16606,bmse000806,1
canonical,C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N,16606,bmse000806,1
isomeric,C(C(CO)O)O,16620,bmse000807,1
canonical,C(C(CO)O)O,16620,bmse000807,1
isomeric,C([C@@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O,16634,bmse000808,1
canonical,C(C1C(C(C(C(O1)O)O)O)O)O,16634,bmse000808,1
isomeric,C([C@@H](C(=O)O)N)O,16648,bmse000809,1
canonical,C(C(C(=O)O)N)O,16648,bmse000809,1
isomeric,C[C@H]([C@@H](C(=O)O)N)O,16662,bmse000810,1
canonical,CC(C(C(=O)O)N)O,16662,bmse000810,1
isomeric,CC(C)[C@@H](C(=O)O)N,16676,bmse000811,1
canonical,CC(C)C(C(=O)O)N,16676,bmse000811,1
isomeric,C(CCN=C(N)N)CN,16690,bmse000812,1
canonical,C(CCN=C(N)N)CN,16690,bmse000812,1
isomeric,C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O,16704,bmse000813,1
canonical,C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O,16704,bmse000813,1
isomeric,C(CCN)CN,16718,bmse000814,1
canonical,C(CCN)CN,16718,bmse000814,1
isomeric,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O,16732,bmse000815,1
canonical,C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O,16732,bmse000815,1
isomeric,C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,16746,bmse000816,1
canonical,C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O,16746,bmse000816,1
isomeric,CC(=O)O,16760,bmse000817,1
canonical,CC(=O)O,16760,bmse000817,1
isomeric,C[C@@H](C(=O)O)O,16774,bmse000818,1
canonical,CC(C(=O)O)O,16774,bmse000818,1
isomeric,C(CS(=O)(=O)O)O,16788,bmse000819,1
canonical,C(CS(=O)(=O)O)O,16788,bmse000819,1
canonical,C(CC(=O)O)CN,16802,bmse000820,1
isomeric,C(CC(=O)O)CN,16802,bmse000820,1
canonical,C1CC(=O)NC1C(=O)O,16816,bmse000821,1
isomeric,C1CC(=O)N[C@H]1C(=O)O,16816,bmse000821,1
canonical,C[As](=O)(C)O,16830,bmse000822,1
isomeric,C[As](=O)(C)O,16830,bmse000822,1
canonical,C1C(C(C(C(O1)OC2COC(C(C2O)O)O)O)O)O,16844,bmse000823,1
isomeric,C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2COC([C@@H]([C@H]2O)O)O)O)O)O,16844,bmse000823,1
canonical,C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)O)O,16858,bmse000824,1
isomeric,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)O)O,16858,bmse000824,1
canonical,CC(=O)N,16884,bmse000825,1
isomeric,CC(=O)N,16884,bmse000825,1
canonical,CC#N,16902,bmse000826,1
isomeric,CC#N,16902,bmse000826,1
canonical,CCCCCCC(C(=O)O)N,16920,bmse000827,1
isomeric,CCCCCCC(C(=O)O)N,16920,bmse000827,1
canonical,CC(CN)C(=O)O,16939,bmse000828,1
isomeric,CC(CN)C(=O)O,16939,bmse000828,1
canonical,CC(C)SC1C(C(C(C(O1)CO)O)O)O,16958,bmse000829,1
isomeric,CC(C)S[C@H]1C([C@@H]([C@H](C(O1)CO)O)O)O,16958,bmse000829,1
canonical,CC(=O)NC(CCCCN)C(=O)O,16978,bmse000830,1
isomeric,CC(=O)N[C@@H](CCCCN)C(=O)O,16978,bmse000830,1
canonical,C1=CC(=C(C=C1O)O)O,16998,bmse000831,1
isomeric,C1=CC(=C(C=C1O)O)O,16998,bmse000831,1
canonical,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,17018,bmse000832,1
isomeric,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,17018,bmse000832,1
canonical,CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C,17037,bmse000833,1
isomeric,C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,17037,bmse000833,1
canonical,CC1=CC=C(C=C1)C,17058,bmse000834,1
isomeric,CC1=CC=C(C=C1)C,17058,bmse000834,1
canonical,CCNC1=NC(=NC(=N1)Cl)NC(C)C,17077,bmse000835,1
isomeric,CCNC1=NC(=NC(=N1)Cl)NC(C)C,17077,bmse000835,1
Canonical,C1=CC2=C(C(=C(C=C2I)I)O)N=C1,17099,bmse000836,1
Isomeric,C1=CC2=C(C(=C(C=C2I)I)O)N=C1,17099,bmse000836,1
canonical,C1CCC(C(C1)O)O,17116,bmse000837,1
isomeric,C1CC[C@@H]([C@@H](C1)O)O,17116,bmse000837,1
canonical,C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O,17135,bmse000838,1
isomeric,C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O,17135,bmse000838,1
canonical,CC1CCC(=C(C)C)C(=O)C1,17155,bmse000839,1
isomeric,C[C@@H]1CCC(=C(C)C)C(=O)C1,17155,bmse000839,1
canonical,C1C(=O)NC(=S)S1,17177,bmse000840,1
isomeric,C1C(=O)NC(=S)S1,17177,bmse000840,1
canonical,C1=CC(=C(C=C1Cl)Cl)Cl,17195,bmse000841,1
isomeric,C1=CC(=C(C=C1Cl)Cl)Cl,17195,bmse000841,1
canonical,C1=COC=C1C(=O)O,17214,bmse000842,1
isomeric,C1=COC=C1C(=O)O,17214,bmse000842,1
canonical,CC1=CC=CC(=C1O)C=O,17233,bmse000843,1
isomeric,CC1=CC=CC(=C1O)C=O,17233,bmse000843,1
canonical,CC(=C)C=C,17253,bmse000844,1
isomeric,CC(=C)C=C,17253,bmse000844,1
canonical,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl,17273,bmse000845,1
isomeric,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl,17273,bmse000845,1
canonical,CCOC(=O)C1=CC=CC=C1C(=O)OCC,17293,bmse000846,1
isomeric,CCOC(=O)C1=CC=CC=C1C(=O)OCC,17293,bmse000846,1
canonical,C(CCCCC(=O)O)CCCCC(=O)O,17315,bmse000847,1
isomeric,C(CCCCC(=O)O)CCCCC(=O)O,17315,bmse000847,1
canonical,C1=CSC(=C1)C(=O)O,17333,bmse000848,1
isomeric,C1=CSC(=C1)C(=O)O,17333,bmse000848,1
canonical,CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C,17351,bmse000849,1
isomeric,CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C,17351,bmse000849,1
canonical,CCCCCCCCCCCCCC=CC(C(CO)N)O,17371,bmse000850,1
isomeric,CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O,17371,bmse000850,1
canonical,CCCCCCCC=O,17390,bmse000851,1
isomeric,CCCCCCCC=O,17390,bmse000851,1
canonical,CCCCCCCCCCCC=CCCCCC(=O)O,17409,bmse000852,1
isomeric,CCCCCCCCCCC/C=C\CCCCC(=O)O,17409,bmse000852,1
Canonical,CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(C(C6C7(C5(C4)OC6(C(CC7)OC(=O)C(C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O,17429,bmse000853,1
Isomeric,CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H]([C@@H]([C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@](C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O,17429,bmse000853,1
isomeric,C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,17444,bmse000854,1
canonical,C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,17444,bmse000854,1
isomeric,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O,17459,bmse000855,1
canonical,C(C1C(C(C(C(O1)O)O)O)O)O,17459,bmse000855,1
isomeric,C(C(CO)O)O,17474,bmse000856,1
canonical,C(C(CO)O)O,17474,bmse000856,1
isomeric,CC(=O)O,17489,bmse000857,1
canonical,CC(=O)O,17489,bmse000857,1
isomeric,C(C[C@@H](C(=O)O)N)CNC(=O)N,17504,bmse000858,1
canonical,C(CC(C(=O)O)N)CNC(=O)N,17504,bmse000858,1
isomeric,C[C@H]([C@@H](C(=O)O)N)O,17519,bmse000859,1
canonical,CC(C(C(=O)O)N)O,17519,bmse000859,1
isomeric,CC(C)[C@@H](C(=O)O)N,17534,bmse000860,1
canonical,CC(C)C(C(=O)O)N,17534,bmse000860,1
isomeric,C1=NC2=C(N1)C(=NC=N2)N,17549,bmse000861,1
canonical,C1=NC2=C(N1)C(=NC=N2)N,17549,bmse000861,1
isomeric,C(CCN)CN,17565,bmse000862,1
canonical,C(CCN)CN,17565,bmse000862,1
isomeric,C(CS(=O)(=O)O)N,17580,bmse000863,1
canonical,C(CS(=O)(=O)O)N,17580,bmse000863,1
isomeric,C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,17594,bmse000864,1
canonical,C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O,17594,bmse000864,1
isomeric,C1[C@H]([C@@H]([C@@H](C(O1)(CO)O)O)O)O,17609,bmse000865,1
canonical,C1C(C(C(C(O1)(CO)O)O)O)O,17609,bmse000865,1
isomeric,CC[C@H](C)[C@@H](C(=O)O)N,17624,bmse000866,1
canonical,CCC(C)C(C(=O)O)N,17624,bmse000866,1
isomeric,C([C@@H](C(=O)O)N)O,17639,bmse000867,1
canonical,C(C(C(=O)O)N)O,17639,bmse000867,1
isomeric,C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N,17654,bmse000868,1
canonical,C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N,17654,bmse000868,1
isomeric,C([C@@H](C([C@H](CO)O)O)O)O,17669,bmse000869,1
canonical,C(C(C(C(CO)O)O)O)O,17669,bmse000869,1
isomeric,C1=CC(=CC=C1CCN)O,17684,bmse000870,1
canonical,C1=CC(=CC=C1CCN)O,17684,bmse000870,1
canonical,C(CC(=O)O)CN,17699,bmse000871,1
isomeric,C(CC(=O)O)CN,17699,bmse000871,1
isomeric,C(CN)CN,17714,bmse000872,1
canonical,C(CN)CN,17714,bmse000872,1
isomeric,C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O,17729,bmse000873,1
canonical,C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O,17729,bmse000873,1
isomeric,C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O,17743,bmse000874,1
canonical,C(C1C(C(C(C(O1)O)O)O)O)O,17743,bmse000874,1
isomeric,C([C@@H](C(=O)O)N)C(=O)O,17757,bmse000875,1
canonical,C(C(C(=O)O)N)C(=O)O,17757,bmse000875,1
isomeric,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O,17772,bmse000876,1
canonical,C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O,17772,bmse000876,1
isomeric,C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-],17787,bmse000877,1
canonical,C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-],17787,bmse000877,1
canonical,C1CC(=O)NC1C(=O)O,17802,bmse000878,1
isomeric,C1CC(=O)N[C@H]1C(=O)O,17802,bmse000878,1
canonical,C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)O)O,17817,bmse000879,1
isomeric,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)O)O,17817,bmse000879,1
canonical,C(CCCCC(=O)O)CCCCC(=O)O,17833,bmse000880,1
isomeric,C(CCCCC(=O)O)CCCCC(=O)O,17833,bmse000880,1
canonical,CC1=CC2=C(C=C1C)N=CN2,17847,bmse000881,1
isomeric,CC1=CC2=C(C=C1C)N=CN2,17847,bmse000881,1
isomeric,C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O,17861,bmse000882,1
canonical,C(C1C(C(C(C(O1)O)O)O)O)O,17861,bmse000882,1
isomeric,C1[C@H]([C@@H]([C@@H](C(O1)(CO)O)O)O)O,17875,bmse000883,1
canonical,C1C(C(C(C(O1)(CO)O)O)O)O,17875,bmse000883,1
isomeric,CC[C@H](C)[C@@H](C(=O)O)N,17889,bmse000884,1
canonical,CCC(C)C(C(=O)O)N,17889,bmse000884,1
isomeric,C([C@@H](C(=O)O)N)O,17903,bmse000885,1
canonical,C(C(C(=O)O)N)O,17903,bmse000885,1
isomeric,C(C(C(C(CO)O)O)O)O,17917,bmse000886,1
canonical,C(C(C(C(CO)O)O)O)O,17917,bmse000886,1
isomeric,C1=CC(=CC=C1C(=O)O)N,17931,bmse000887,1
canonical,C1=CC(=CC=C1C(=O)O)N,17931,bmse000887,1
canonical,C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O,17945,bmse000888,1
isotoopic,C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,17945,bmse000888,1
isomeric,C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O,17959,bmse000889,1
canonical,C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O,17959,bmse000889,1
isomeric,C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-],17973,bmse000890,1
canonical,C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-],17973,bmse000890,1
isomeric,C1=CC(=CC=C1CCN)O,17987,bmse000891,1
canonical,C1=CC(=CC=C1CCN)O,17987,bmse000891,1
canonical,C1COCCN1CCS(=O)(=O)O,18001,bmse000892,1
isomeric,C1COCCN1CCS(=O)(=O)O,18001,bmse000892,1
canonical,C1COCCN1CCCS(=O)(=O)O,18015,bmse000893,1
isomeric,C1COCCN1CCCS(=O)(=O)O,18015,bmse000893,1
canonical,C[N+](C)(C)CCCC(=O)O,18029,bmse000894,1
isomeric,C[N+](C)(C)CCCC(=O)O,18029,bmse000894,1
canonical,CC(=O)N,18043,bmse000895,1
isomeric,CC(=O)N,18043,bmse000895,1
canonical,CC#N,18057,bmse000896,1
isomeric,CC#N,18057,bmse000896,1
isomeric,C(C[C@H](C(=O)O)N)CN,18071,bmse000897,1
canonical,C(CC(C(=O)O)N)CN,18071,bmse000897,1
isomeric,C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O,18086,bmse000898,1
canonical,C1C(C(C(C(O1)O)O)O)O,18086,bmse000898,1
isomeric,C(C[C@@H](C(=O)O)N)CN=C(N)N,18101,bmse000899,1
canonical,C(CC(C(=O)O)N)CN=C(N)N,18101,bmse000899,1
isomeric,C1=CC=C(C=C1)C[C@@H](C(=O)O)N,18115,bmse000900,1
canonical,C1=CC=C(C=C1)CC(C(=O)O)N,18115,bmse000900,1
isomeric,C1(C(C(C(C(C1O)O)O)O)O)O,18129,bmse000901,1
canonical,C1(C(C(C(C(C1O)O)O)O)O)O,18129,bmse000901,1
Isomeric,C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O,18143,bmse000902,1
Canonical,C(C1C(C(C(O1)(CO)O)O)O)O,18143,bmse000902,1
isomeric,C1[C@H]([C@@H]([C@H](C(O1)(CO)O)O)O)O,18157,bmse000903,1
canonical,C1C(C(C(C(O1)(CO)O)O)O)O,18157,bmse000903,1
isomeric,C(C(C(=O)O)O)C(=O)O,18172,bmse000904,1
canonical,C(C(C(=O)O)O)C(=O)O,18172,bmse000904,1
isomeric,CC(CC(=O)O)O,18186,bmse000905,1
canonical,CC(CC(=O)O)O,18186,bmse000905,1
isomeric,C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,18201,bmse000906,1
canonical,C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N,18201,bmse000906,1
Canonical,C1=NC2=C(C(=N1)Cl)N=CN2C3C(C(C(O3)CO)O)O,18216,bmse000907,1
Isomeric,C1=NC2=C(C(=N1)Cl)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,18216,bmse000907,1
canonical,CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C,18231,bmse000908,1
isomeric,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,18231,bmse000908,1
canonical,C1=CC(=C(C=C1CCN)O)O,18251,bmse000909,1
isomeric,C1=CC(=C(C=C1CCN)O)O,18251,bmse000909,1
canonical,C(C1C(C(C(C(O1)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O,18270,bmse000910,1
isomeric,C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)O)O)O)O,18270,bmse000910,1
canonical,CC(C(C1CNC2=C(N1)C(=O)N=C(N2)N)O)O,18289,bmse000911,1
isomeric,C[C@@H]([C@@H]([C@H]1CNC2=C(N1)C(=O)N=C(N2)N)O)O,18289,bmse000911,1
isomeric,C([C@@H](C(=O)O)N)C(=O)N,18308,bmse000912,1
canonical,C(C(C(=O)O)N)C(=O)N,18308,bmse000912,1
isomeric,C(CC(=O)O)C(C(=O)O)N,18322,bmse000913,1
canonical,C(CC(=O)O)C(C(=O)O)N,18322,bmse000913,1
isomeric,C(CCN)C[C@@H](C(=O)O)N,18336,bmse000914,1
canonical,C(CCN)CC(C(=O)O)N,18336,bmse000914,1
isomeric,CSCC[C@@H](C(=O)O)N,18350,bmse000915,1
canonical,CSCCC(C(=O)O)N,18350,bmse000915,1
isomeric,C1=CC(=CC=C1C(=O)O)N,18364,bmse000916,1
canonical,C1=CC(=CC=C1C(=O)O)N,18364,bmse000916,1
isomeric,C1=CC=C(C(=C1)C(=O)O)N,18378,bmse000917,1
canonical,C1=CC=C(C(=C1)C(=O)O)N,18378,bmse000917,1
isomeric,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)O)O)O)O,18392,bmse000918,1
canonical,C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O,18392,bmse000918,1
isomeric,C(C[C@@H](C(=O)O)N)CN=C(N)N,18406,bmse000919,1
canonical,C(CC(C(=O)O)N)CN=C(N)N,18406,bmse000919,1
isomeric,CC(C)C[C@@H](C(=O)O)N,18420,bmse000920,1
canonical,CC(C)CC(C(=O)O)N,18420,bmse000920,1
isomeric,C1=CC=C(C=C1)C[C@@H](C(=O)O)N,18434,bmse000921,1
canonical,C1=CC=C(C=C1)CC(C(=O)O)N,18434,bmse000921,1
Isomeric,C1(C(C(C(C(C1O)O)O)O)O)O,18448,bmse000922,1
Canonical,C1(C(C(C(C(C1O)O)O)O)O)O,18448,bmse000922,1
canonical,C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N,18462,bmse000923,1
isomeric,C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N,18462,bmse000923,1
canonical,C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl,18482,bmse000924,1
isomeric,C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl,18482,bmse000924,1
canonical,C1=CC=C(C=C1)N=O,18502,bmse000925,1
isomeric,C1=CC=C(C=C1)N=O,18502,bmse000925,1
canonical,CCCCCCC=CCCCCCCCC(=O)O,18521,bmse000926,1
isomeric,CCCCCC/C=C\CCCCCCCC(=O)O,18521,bmse000926,1
canonical,CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C,18540,bmse000927,1
isomeric,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,18540,bmse000927,1
canonical,CN(C)C(=S)SSC(=S)N(C)C,18559,bmse000928,1
isomeric,CN(C)C(=S)SSC(=S)N(C)C,18559,bmse000928,1
canonical,COC1=C(C=CC(=C1)CCN)O,18577,bmse000929,1
isomeric,COC1=C(C=CC(=C1)CCN)O,18577,bmse000929,1
canonical,CC1=NC=C(C(=C1O)C(=O)O)CO,18596,bmse000930,1
isomeric,CC1=NC=C(C(=C1O)C(=O)O)CO,18596,bmse000930,1
canonical,C(CC(C(=O)O)N)CN=C(N)NC(CC(=O)O)C(=O)O,18616,bmse000931,1
isomeric,C(C[C@@H](C(=O)O)N)CN=C(N)N[C@@H](CC(=O)O)C(=O)O,18616,bmse000931,1
canonical,C(C(C(=O)O)N)P(=O)(O)O,18635,bmse000932,1
isomeric,C(C(C(=O)O)N)P(=O)(O)O,18635,bmse000932,1
canonical,C1=CC(=C(C=C1CCN)O)O,18654,bmse000933,1
isomeric,C1=CC(=C(C=C1CCN)O)O,18654,bmse000933,1
isomeric,C([C@H](C(=O)O)OP(=O)(O)O)OP(=O)(O)O,18675,bmse000934,1
canonical,C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O,18675,bmse000934,1
isomeric,C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O,18690,bmse000935,1
canonical,C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O,18690,bmse000935,1
isomeric,C(CCN=C(N)N)CN,18704,bmse000936,1
canonical,C(CCN=C(N)N)CN,18704,bmse000936,1
isomeric,C(CC(=O)O)C(=O)C(=O)O,18719,bmse000937,1
canonical,C(CC(=O)O)C(=O)C(=O)O,18719,bmse000937,1
isomeric,C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O,18734,bmse000938,1
canonical,C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O,18734,bmse000938,1
isomeric,C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O,18749,bmse000939,1
canonical,C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O,18749,bmse000939,1
isomeric,C1=CNC(=O)NC1=O,18764,bmse000940,1
canonical,C1=CNC(=O)NC1=O,18764,bmse000940,1
canonical,B(O)(O)O,18779,bmse000941,1
isomeric,B(O)(O)O,18779,bmse000941,1
canonical,C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O,18792,bmse000942,1
isomeric,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC3=O)CO)O,18792,bmse000942,1
canonical,COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N,18812,bmse000943,1
isomeric,COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N,18812,bmse000943,1
canonical,CCOC(=O)CC(=O)C,18831,bmse000944,1
isomeric,CCOC(=O)CC(=O)C,18831,bmse000944,1
canonical,C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2,18850,bmse000945,1
isomeric,C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2,18850,bmse000945,1
isomeric,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O,18869,bmse000946,1
canonical,C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O,18869,bmse000946,1
isomeric,C1C[C@@H](NC1)C(=O)O,18884,bmse000947,1
canonical,C1CC(NC1)C(=O)O,18884,bmse000947,1
isomeric,C[N+](C)(C)CC(=O)[O-],18899,bmse000948,1
canonical,C[N+](C)(C)CC(=O)[O-],18899,bmse000948,1
isomeric,C[N+](C)(C)CC(CC(=O)[O-])O,18914,bmse000949,1
canonical,C[N+](C)(C)CC(CC(=O)[O-])O,18914,bmse000949,1
isomeric,CN(CC(=O)O)C(=N)N,18929,bmse000950,1
canonical,CN(CC(=O)O)C(=N)N,18929,bmse000950,1
isomeric,C(CCNCCCN)CN,18944,bmse000951,1
canonical,C(CCNCCCN)CN,18944,bmse000951,1
isomeric,C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N,18959,bmse000952,1
canonical,C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N,18959,bmse000952,1
canonical,C[N+](C)(C)CCO,18974,bmse000953,1
isomeric,C([C@H](C(=O)O)OP(=O)(O)O)OP(=O)(O)O,18989,bmse000954,1
canonical,C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O,18989,bmse000954,1
isomeric,C(CCNCCCN)CN,19003,bmse000955,1
canonical,C(CCNCCCN)CN,19003,bmse000955,1
isomeric,C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N,19017,bmse000956,1
canonical,C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N,19017,bmse000956,1
canonical,C(CCN)CC(=O)O,19031,bmse000957,1
isomeric,C(CCN)CC(=O)O,19031,bmse000957,1
canonical,COC1=C(C=CC(=C1)CCN)O,19045,bmse000958,1
isomeric,COC1=C(C=CC(=C1)CCN)O,19045,bmse000958,1
canonical,C(CC(C(=O)O)N)CN=C(N)NC(CC(=O)O)C(=O)O,19059,bmse000959,1
isomeric,C(C[C@@H](C(=O)O)N)CN=C(N)N[C@@H](CC(=O)O)C(=O)O,19059,bmse000959,1
canonical,B(C1=CC(=CC=C1)C(=O)C)(O)O,19073,bmse000960,1
isomeric,B(C1=CC(=CC=C1)C(=O)C)(O)O,19073,bmse000960,1
canonical,CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C,19092,bmse000961,1
isomeric,C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C,19092,bmse000961,1
canonical,C1=CC(=C(C=C1O)C=O)O,19112,bmse000962,1
isomeric,C1=CC(=C(C=C1O)C=O)O,19112,bmse000962,1
canonical,CC(=C)C1CCC2(C(C1)O2)C,19132,bmse000963,1
isomeric,CC(=C)[C@@H]1CCC2(C(C1)O2)C,19132,bmse000963,1
canonical,CC(=CCC=C(C)C=C)C,19151,bmse000964,1
isomeric,CC(=CC/C=C(\C)/C=C)C,19151,bmse000964,1
isomeric,C1[C@H]([C@H]([C@H](C(O1)(CO)O)O)O)O,19170,bmse000965,1
canonical,C1C(C(C(C(O1)(CO)O)O)O)O,19170,bmse000965,1
isomeric,C1[C@H](CN[C@@H]1C(=O)O)O,19185,bmse000966,1
canonical,C1C(CNC1C(=O)O)O,19185,bmse000966,1
isomeric,C(CN)C(=O)O,19200,bmse000967,1
canonical,C(CN)C(=O)O,19200,bmse000967,1
isomeric,C(CC(=O)O)C(=O)O,19215,bmse000968,1
canonical,C(CC(=O)O)C(=O)O,19215,bmse000968,1
isomeric,C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,19229,bmse000969,1
canonical,C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O,19229,bmse000969,1
canonical,CCCCCCCCO,19244,bmse000970,1
isomeric,CCCCCCCCO,19244,bmse000970,1
canonical,C1COCCN1CCCN,19265,bmse000971,1
isomeric,C1COCCN1CCCN,19265,bmse000971,1
canonical,CCCC=O,19285,bmse000972,1
isomeric,CCCC=O,19285,bmse000972,1
canonical,CCOC(=O)CCCN,19306,bmse000973,1
isomeric,CCOC(=O)CCCN,19306,bmse000973,1
canonical,CN1C2CCC1CC(C2)O,19326,bmse000974,1
isomeric,CN1C2CCC1CC(C2)O,19326,bmse000974,1
isomeric,C([C@@H](C(=O)O)N)S,19348,bmse000975,1
canonical,C(C(C(=O)O)N)S,19348,bmse000975,1
isomeric,C1=C(NC=N1)C[C@@H](C(=O)O)N,19363,bmse000976,1
canonical,C1=C(NC=N1)CC(C(=O)O)N,19363,bmse000976,1
isomeric,C(C(=O)O)N,19377,bmse000977,1
canonical,C(C(=O)O)N,19377,bmse000977,1
canonical,C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O,19392,bmse000978,1
isotoopic,C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,19392,bmse000978,1
isomeric,C[C@@H](C(=O)O)O,19407,bmse000979,1
canonical,CC(C(=O)O)O,19407,bmse000979,1
canonical,CCCCCCCCO,19422,bmse000980,1
isomeric,CCCCCCCCO,19422,bmse000980,1
canonical,C1COCCN1CCCN,19436,bmse000981,1
isomeric,C1COCCN1CCCN,19436,bmse000981,1
canonical,CC(C)C(CC(=O)O)(C(=O)O)O,19451,bmse000982,1
isomeric,CC(C)C(CC(=O)O)(C(=O)O)O,19451,bmse000982,1
canonical,CC(=O)OCC(C(=O)O)N,19471,bmse000983,1
isomeric,CC(=O)OC[C@@H](C(=O)O)N,19471,bmse000983,1
canonical,C1=NC2=C(N1)C(=NC(=N2)N)Cl,19490,bmse000984,1
isomeric,C1=NC2=C(N1)C(=NC(=N2)N)Cl,19490,bmse000984,1
canonical,C1C(OC2=C(C1=O)C=C(C=C2)O)C3=CC=CC=C3,19510,bmse000985,1
isomeric,C1C(OC2=C(C1=O)C=C(C=C2)O)C3=CC=CC=C3,19510,bmse000985,1
canonical,C1=CC(=O)OC2=CC(=C(C=C21)O)O,19529,bmse000986,1
isomeric,C1=CC(=O)OC2=CC(=C(C=C21)O)O,19529,bmse000986,1
canonical,CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C(=O)CO)O)C)O)F,19544,bmse000987,1
isomeric,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F,19544,bmse000987,1
canonical,CC1=C2C(=C3C=CC(=O)C=C3N2)CCN1,19559,bmse000988,1
isomeric,CC1=C2C(=C3C=CC(=O)C=C3N2)CCN1,19559,bmse000988,1
canonical,CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C,19578,bmse000989,1
isomeric,CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C,19578,bmse000989,1
canonical,C(CCN)CC(=O)O,19598,bmse000990,1
isomeric,C(CCN)CC(=O)O,19598,bmse000990,1
isomeric,C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O,19613,bmse000991,1
canonical,C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O,19613,bmse000991,1
isomeric,C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O,19627,bmse000992,1
canonical,C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O,19627,bmse000992,1
isomeric,C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,19641,bmse000993,1
canonical,C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,19641,bmse000993,1
isomeric,C[C@@H](C(=O)O)N,19655,bmse000994,1
canonical,CC(C(=O)O)N,19655,bmse000994,1
isomeric,C1=NC2=C(N1)C(=NC=N2)N,19669,bmse000995,1
canonical,C1=NC2=C(N1)C(=NC=N2)N,19669,bmse000995,1
isomeric,C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,19683,bmse000996,1
canonical,C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O,19683,bmse000996,1
isomeric,C[N+](C)(C)CC(=O)[O-],19697,bmse000997,1
canonical,C[N+](C)(C)CC(=O)[O-],19697,bmse000997,1
isomeric,C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O,19711,bmse000998,1
canonical,C=C(C(=O)O)OC1C=C(C=CC1O)C(=O)O,19711,bmse000998,1
isomeric,CN(CC(=O)O)C(=N)N,19725,bmse000999,1
canonical,CN(CC(=O)O)C(=N)N,19725,bmse000999,1
isomeric,CC(=O)NC(CCC(=O)N)C(=O)O,19739,bmse001000,1
canonical,CC(=O)NC(CCC(=O)N)C(=O)O,19739,bmse001000,1
isomeric,CN1CC(=O)N=C1N,19753,bmse001001,1
canonical,CN1CC(=O)N=C1N,19753,bmse001001,1
isomeric,C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN,19767,bmse001002,1
canonical,C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN,19767,bmse001002,1
canonical,C[N+](C)(C)CCO,19781,bmse001003,1
canonical,CN1C=NC=C1CC(C(=O)O)NC(=O)CCN,19795,bmse001004,1
isomeric,CN1C=NC=C1CC(C(=O)O)NC(=O)CCN,19795,bmse001004,1
isomeric,C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O,19809,bmse001005,1
canonical,C(C1C(C(C(O1)(CO)O)O)O)O,19809,bmse001005,1
isomeric,C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O,19824,bmse001006,1
canonical,C(C1C(C(C(C(O1)O)O)O)O)O,19824,bmse001006,1
isomeric,C([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O,19839,bmse001007,1
canonical,C(C(C(C(C(CO)O)O)O)O)O,19839,bmse001007,1
isomeric,C([C@@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O,19854,bmse001008,1
canonical,C(C1C(C(C(C(O1)O)O)O)O)O,19854,bmse001008,1
canonical,CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C(=O)CO)O)C)O)F,19869,bmse001009,1
isomeric,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F,19869,bmse001009,1
canonical,CC1=C2C(=C3C=CC(=O)C=C3N2)CCN1,19883,bmse001010,1
isomeric,CC1=C2C(=C3C=CC(=O)C=C3N2)CCN1,19883,bmse001010,1
canonical,C(COCCOCCN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,19897,bmse001011,1
isomeric,C(COCCOCCN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,19897,bmse001011,1
isomeric,C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O,19910,bmse001012,1
canonical,C(C1C(C(C(O1)(CO)O)O)O)O,19910,bmse001012,1
isomeric,C(CC(=O)O)C(C(=O)O)N,19924,bmse001013,1
canonical,C(CC(=O)O)C(C(=O)O)N,19924,bmse001013,1
isomeric,C(CC(=O)N)[C@@H](C(=O)O)N,19938,bmse001014,1
canonical,C(CC(=O)N)C(C(=O)O)N,19938,bmse001014,1
isomeric,C1=C(NC=N1)C[C@@H](C(=O)O)N,19952,bmse001015,1
canonical,C1=C(NC=N1)CC(C(=O)O)N,19952,bmse001015,1
isomeric,C1=CC=C(C=C1)C[C@@H](C(=O)O)N,19966,bmse001016,1
canonical,C1=CC=C(C=C1)CC(C(=O)O)N,19966,bmse001016,1
isomeric,C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N,19980,bmse001017,1
canonical,C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N,19980,bmse001017,1
isomeric,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=NC2=O)N,19994,bmse001018,1
canonical,C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=NC2=O)N,19994,bmse001018,1
isomeric,C(CN)C(=O)O,20008,bmse001019,1
canonical,C(CN)C(=O)O,20008,bmse001019,1
isomeric,C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,20022,bmse001020,1
canonical,C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O,20022,bmse001020,1
canonical,CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4=O)C)O,20036,bmse001021,1
isomeric,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,20036,bmse001021,1
canonical,C1=CN(C(=O)C=C1O)C2C(C(C(O2)CO)O)O,20051,bmse001022,1
isomeric,C1=CN(C(=O)C=C1O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,20051,bmse001022,1
canonical,C1(C2C(C(C(=O)O2)O)OC1O)O,20066,bmse001023,1
isomeric,[C@@H]12[C@@H]([C@H](C(=O)O1)O)OC([C@@H]2O)O,20066,bmse001023,1
canonical,C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OC3C(C(C(C(O3)CO)O)O)O)O)O.[Na+].[Na+],20081,bmse001024,1
isomeric,C1=CN(C(=O)NC1=O)C2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O.[Na+].[Na+],20081,bmse001024,1
canonical,CC(C)C(CC(=O)O)(C(=O)O)O,20096,bmse001025,1
isomeric,CC(C)C(CC(=O)O)(C(=O)O)O,20096,bmse001025,1
canonical,C[N+](C)(C)CCOP(=O)(O)OCC(CO)OC=O,20110,bmse001026,1
isomeric,C[N+](C)(C)CCOP(=O)(O)OC[C@@H](CO)OC=O,20110,bmse001026,1
canonical,CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC,20123,bmse001027,1
isomeric,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC,20123,bmse001027,1
canonical,[P](O)(OCC(COC(CCCCCCCCC=CCC=CCCCCC)=O)OC(CCCCCCCCCCCCCCCC)=O)(OCC(OC(CCCCCCCC=CCC=CCCCCCC)=O)COC(CCCCCCCCCCCCCCCC)=O)=O,20136,bmse001028,1
isomeric,[P](O)(OCC(COC(CCCCCCCCC=CCC=CCCCCC)=O)OC(CCCCCCCCCCCCCCCC)=O)(OCC(OC(CCCCCCCC=CCC=CCCCCCC)=O)COC(CCCCCCCCCCCCCCCC)=O)=O,20136,bmse001028,1
canonical,C1=CC(=CC=C1C=O)Cl,20151,bmse001029,1
isomeric,C1=CC(=CC=C1C=O)Cl,20151,bmse001029,1
canonical,C1=CC=C(C=C1)Cl,20164,bmse001030,1
isomeric,C1=CC=C(C=C1)Cl,20164,bmse001030,1
canonical,C1C=C(OC1=O)CC(=O)[O-],20177,bmse001031,1
isomeric,C1C=C(OC1=O)CC(=O)[O-],20177,bmse001031,1
canonical,CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4=O)C)O,20191,bmse001032,1
isomeric,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,20191,bmse001032,1
Canonical,CC(C1=CC=C(C=C1)O)O,25792,bmse010001,1
Isomeric,CC(C1=CC=C(C=C1)O)O,25792,bmse010001,1
Canonical,CC(C1=CC(=C(C=C1)O)OC)O,25812,bmse010002,1
Isomeric,CC(C1=CC(=C(C=C1)O)OC)O,25812,bmse010002,1
Canonical,CC(C1=CC(=C(C(=C1)OC)O)OC)O,25832,bmse010003,1
Isomeric,CC(C1=CC(=C(C(=C1)OC)O)OC)O,25832,bmse010003,1
Canonical,CC(C1=CC(=C(C=C1)OC)OC)O,25852,bmse010004,1
Isomeric,CC(C1=CC(=C(C=C1)OC)OC)O,25852,bmse010004,1
Canonical,C1=C(C=CC(=C1)O)C=O,25872,bmse010005,1
Isomeric,C1=C(C=CC(=C1)O)C=O,25872,bmse010005,1
Canonical,COC1=C(C=CC(=C1)C=O)O,25892,bmse010006,1
Isomeric,COC1=C(C=CC(=C1)C=O)O,25892,bmse010006,1
Canonical,COC1=C(C(=CC(=C1)CO)OC)OC,25912,bmse010007,1
Isomeric,COC1=C(C(=CC(=C1)CO)OC)OC,25912,bmse010007,1
Canonical,CC(=O)OC1=CC=C(C=C1)C(=O)OC,25932,bmse010008,1
Isomeric,CC(=O)OC1=CC=C(C=C1)C(=O)OC,25932,bmse010008,1
Canonical,COC(C1=CC=C(C=C1)O)=O,25952,bmse010009,1
Isomeric,COC(C1=CC=C(C=C1)O)=O,25952,bmse010009,1
Canonical,COC1=C(C=CC(=C1)CO)O,25972,bmse010010,1
Isomeric,COC1=C(C=CC(=C1)CO)O,25972,bmse010010,1
Canonical,C(=O)OCC(C(C1=CC(=C(C=C1)OC)OC)=O)OC(C)=O,25992,bmse010011,1
Isomeric,C(=O)OCC(C(C1=CC(=C(C=C1)OC)OC)=O)OC(C)=O,25992,bmse010011,1
Canonical,COC1=CC=C(C=C1)C(O)=O,26012,bmse010012,1
Isomeric,COC1=CC=C(C=C1)C(O)=O,26012,bmse010012,1
Isomeric,CC=CC1=CC(=C(C=C1)O)OC,26767,bmse010052,1
Canonical,COC1=C(C(=CC=C1)OC)OCC(C2=CC(=C(C(=C2)OC)O)OC)=O,26032,bmse010013,1
Isomeric,COC1=C(C(=CC=C1)OC)OCC(C2=CC(=C(C(=C2)OC)O)OC)=O,26032,bmse010013,1
Canonical,CC(C1=CC=C(C=C1)OC(C)=O)OC(C)=O,26052,bmse010014,1
Isomeric,CC(C1=CC=C(C=C1)OC(C)=O)OC(C)=O,26052,bmse010014,1
Canonical,CC(=O)OCC1=CC=C(C=C1)OC(C)=O,26072,bmse010015,1
Isomeric,CC(=O)OCC1=CC=C(C=C1)OC(C)=O,26072,bmse010015,1
Canonical,COC1=CC=C(C=C1)C(=O)OC,26092,bmse010016,1
Isomeric,COC1=CC=C(C=C1)C(=O)OC,26092,bmse010016,1
Canonical,CC(=O)OC1=C(C=C(C=C1OC)C(COC2=C(C=CC=C2OC)OC)=O)OC,26112,bmse010017,1
Isomeric,CC(=O)OC1=C(C=C(C=C1OC)C(COC2=C(C=CC=C2OC)OC)=O)OC,26112,bmse010017,1
Canonical,C(=O)OC1=C(C=C(C=C1OC)C(COC2=CC=CC=C2OC)=O)OC,26132,bmse010018,1
Isomeric,C(=O)OC1=C(C=C(C=C1OC)C(COC2=CC=CC=C2OC)=O)OC,26132,bmse010018,1
Canonical,COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C=O)OC)O)C=O,26152,bmse010019,1
Isomeric,COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C=O)OC)O)C=O,26152,bmse010019,1
Canonical,CC(C1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC)OC)OC(C)=O)OC)OC(C)=O,26169,bmse010020,1
Isomeric,CC(C1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC)OC)OC(C)=O)OC)OC(C)=O,26169,bmse010020,1
Canonical,CC(C1=CC(=C(C(=C1)OC)OC(CO)C(C2=CC(=C(C=C2)OC)OC)O)OC)O,26189,bmse010021,1
Isomeric,CC(C1=CC(=C(C(=C1)OC)OC(CO)C(C2=CC(=C(C=C2)OC)OC)O)OC)O,26189,bmse010021,1
Canonical,[C@@H]1([C@@H]([C@@H](O)O[C@H]([C@@H]1O)O)O)O,26209,bmse010022,1
Isomeric,[C@@H]1([C@@H]([C@@H](O)O[C@H]([C@@H]1O)O)O)O,26209,bmse010022,1
Canonical,COC1=C(C=CC(=C1)CCC(=O)O)O,26223,bmse010023,1
Isomeric,COC1=C(C=CC(=C1)CCC(=O)O)O,26223,bmse010023,1
Canonical,CC(C1=CC=C(C=C1)OC)=O,26243,bmse010024,1
Isomeric,CC(C1=CC=C(C=C1)OC)=O,26243,bmse010024,1
Canonical,COC1=CC=C(C=C1)CO,26263,bmse010025,1
Isomeric,COC1=CC=C(C=C1)CO,26263,bmse010025,1
Canonical,C1=CC=C(C=C1)O,26283,bmse010026,1
Isomeric,C1=CC=C(C=C1)O,26283,bmse010026,1
Canonical,COC1=CC=CC=C1O,26303,bmse010027,1
Isomeric,COC1=CC=CC=C1O,26303,bmse010027,1
Canonical,C1=C(C=CC(=C1)O)CO,26323,bmse010028,1
Isomeric,C1=C(C=CC(=C1)O)CO,26323,bmse010028,1
Canonical,COC1=C(C=C(C=C1)CO)OC,26343,bmse010029,1
Isomeric,COC1=C(C=C(C=C1)CO)OC,26343,bmse010029,1
Canonical,CC(C1=CC=C(C=C1)O)=O,26363,bmse010030,1
Isomeric,CC(C1=CC=C(C=C1)O)=O,26363,bmse010030,1
Canonical,CC(C1=CC(=C(C=C1)O)OC)=O,26383,bmse010031,1
Isomeric,CC(C1=CC(=C(C=C1)O)OC)=O,26383,bmse010031,1
Canonical,CC(C1=CC(=C(C(=C1)OC)O)OC)=O,26403,bmse010032,1
Isomeric,CC(C1=CC(=C(C(=C1)OC)O)OC)=O,26403,bmse010032,1
Canonical,CC(C1=CC(=C(C=C1)OC)OC)=O,26423,bmse010033,1
Isomeric,CC(C1=CC(=C(C=C1)OC)OC)=O,26423,bmse010033,1
Canonical,COC1=CC=CC=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)OC(C=CC3=CC=C(C=C3)O)=O,26443,bmse010034,1
Isomeric,COC1=CC=CC=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)OC(C=CC3=CC=C(C=C3)O)=O,26443,bmse010034,1
Canonical,COC1=CC=CC=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)OC(C=CC3=CC=C(C=C3)O)=O,26457,bmse010035,1
Isomeric,COC1=CC=CC=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)OC(C=CC3=CC=C(C=C3)O)=O,26457,bmse010035,1
Canonical,COC1=CC=CC=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)OC(C=CC3=CC(=C(C=C3)O)OC)=O,26471,bmse010036,1
Isomeric,COC1=CC=CC=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)OC(C=CC3=CC(=C(C=C3)O)OC)=O,26471,bmse010036,1
Canonical,COC1=CC=CC=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)OC(C=CC3=CC(=C(C=C3)O)OC)=O,26485,bmse010037,1
Isomeric,COC1=CC=CC=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)OC(C=CC3=CC(=C(C=C3)O)OC)=O,26485,bmse010037,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C=CC2=CC=C(C=C2)OC(C)=O)=O)OC3=CC=CC=C3OC,26502,bmse010038,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C=CC2=CC=C(C=C2)OC(C)=O)=O)OC3=CC=CC=C3OC,26502,bmse010038,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C=CC2=CC=C(C=C2)OC(C)=O)=O)OC3=CC=CC=C3OC,26516,bmse010039,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C=CC2=CC=C(C=C2)OC(C)=O)=O)OC3=CC=CC=C3OC,26516,bmse010039,1
Canonical,CC(C1=CC=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC(C)=O,26530,bmse010040,1
Isomeric,CC(C1=CC=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC(C)=O,26530,bmse010040,1
Canonical,COC1=CC=CC=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O,26550,bmse010041,1
Isomeric,COC1=CC=CC=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O,26550,bmse010041,1
Canonical,COC1=CC=CC=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O,26570,bmse010042,1
Isomeric,COC1=CC=CC=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O,26570,bmse010042,1
Canonical,CC(C1=CC(=C(C=C1)OC(C)=O)OC)=O,26590,bmse010043,1
Isomeric,CC(C1=CC(=C(C=C1)OC(C)=O)OC)=O,26590,bmse010043,1
Canonical,COC1=CC=CC=C1OC(CO)C(C2=CC(=C(C=C2)OC)OC)O,26610,bmse010044,1
Isomeric,COC1=CC=CC=C1OC(CO)C(C2=CC(=C(C=C2)OC)OC)O,26610,bmse010044,1
Canonical,COC1=CC=CC=C1OC(CO)C(C2=CC(=C(C=C2)OC)OC)O,26630,bmse010045,1
Isomeric,COC1=CC=CC=C1OC(CO)C(C2=CC(=C(C=C2)OC)OC)O,26630,bmse010045,1
Canonical,COC1=CC=CC=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)=O,26650,bmse010046,1
Isomeric,COC1=CC=CC=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)=O,26650,bmse010046,1
Canonical,COC1=C(C=CC(=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O,26670,bmse010047,1
Isomeric,COC1=C(C=CC(=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O,26670,bmse010047,1
Canonical,CC(=O)OC1=C(C=C(C=C1)C=CC(O)=O)OC,26687,bmse010048,1
Isomeric,CC(=O)OC1=C(C=C(C=C1)C=CC(O)=O)OC,26687,bmse010048,1
Canonical,CC(=O)OC1=C(C=C(C=C1)C4C3COC(C2=CC(=C(C=C2)OC(C)=O)OC)C3CO4)OC,26707,bmse010049,1
Isomeric,CC(=O)OC1=C(C=C(C=C1)C4C3COC(C2=CC(=C(C=C2)OC(C)=O)OC)C3CO4)OC,26707,bmse010049,1
Canonical,COC1=CC=CC=C1OC(CO)C(C2=CC(=C(C=C2)OC)OC)=O,26727,bmse010050,1
Isomeric,COC1=CC=CC=C1OC(CO)C(C2=CC(=C(C=C2)OC)OC)=O,26727,bmse010050,1
Canonical,CC=CC1=CC(=C(C=C1)OC(C)=O)OC,26747,bmse010051,1
Isomeric,CC=CC1=CC(=C(C=C1)OC(C)=O)OC,26747,bmse010051,1
Canonical,CC=CC1=CC(=C(C=C1)O)OC,26767,bmse010052,1
Canonical,C=CCC1=CC(=C(C=C1)O)OC,26787,bmse010053,1
Isomeric,C=CCC1=CC(=C(C=C1)O)OC,26787,bmse010053,1
Canonical,C=CCC1=CC(=C(C(=C1)OC)O)OC,26807,bmse010054,1
Isomeric,C=CCC1=CC(=C(C(=C1)OC)O)OC,26807,bmse010054,1
Canonical,C=CCC1=CC(=C(C=C1)OC(C)=O)OC,26827,bmse010055,1
Isomeric,C=CCC1=CC(=C(C=C1)OC(C)=O)OC,26827,bmse010055,1
Canonical,C=CCC1=CC(=C(C(=C1)OC)OC(C)=O)OC,26847,bmse010056,1
Isomeric,C=CCC1=CC(=C(C(=C1)OC)OC(C)=O)OC,26847,bmse010056,1
Canonical,SMILES_STRING,26867,bmse010057,1
Isomeric,SMILES_STRING,26867,bmse010057,1
Canonical,CC(=O)OCC=CC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](COC(C)=O)O2)OC(C)=O)OC(C)=O)OC(C)=O)OC,26887,bmse010058,1
Isomeric,CC(=O)OCC=CC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](COC(C)=O)O2)OC(C)=O)OC(C)=O)OC(C)=O)OC,26887,bmse010058,1
Canonical,CC(=O)OCC=CC1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](COC(C)=O)O2)OC(C)=O)OC(C)=O)OC(C)=O)OC,26907,bmse010059,1
Isomeric,CC(=O)OCC=CC1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](COC(C)=O)O2)OC(C)=O)OC(C)=O)OC(C)=O)OC,26907,bmse010059,1
Canonical,CC(=O)OC1=C(C=C(C=C1OC)C4C3COC(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)C3CO4)OC,26927,bmse010060,1
Isomeric,CC(=O)OC1=C(C=C(C=C1OC)C4C3COC(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)C3CO4)OC,26927,bmse010060,1
Canonical,COC1=C(C=CC(=C1)C=CC(O)=O)O,26947,bmse010061,1
Isomeric,COC1=C(C=CC(=C1)C=CC(O)=O)O,26947,bmse010061,1
Canonical,SMILES_STRING,26970,bmse010062,1
Isomeric,SMILES_STRING,26970,bmse010062,1
Canonical,SMILES_STRING,26990,bmse010063,1
Isomeric,SMILES_STRING,26990,bmse010063,1
Canonical,SMILES_STRING,27010,bmse010064,1
Isomeric,SMILES_STRING,27010,bmse010064,1
Canonical,SMILES_STRING,27030,bmse010065,1
Isomeric,SMILES_STRING,27030,bmse010065,1
Canonical,SMILES_STRING,27050,bmse010066,1
Isomeric,SMILES_STRING,27050,bmse010066,1
Canonical,SMILES_STRING,27070,bmse010067,1
Isomeric,SMILES_STRING,27070,bmse010067,1
Canonical,SMILES_STRING,27090,bmse010068,1
Isomeric,SMILES_STRING,27090,bmse010068,1
Canonical,SMILES_STRING,27110,bmse010069,1
Isomeric,SMILES_STRING,27110,bmse010069,1
Canonical,SMILES_STRING,27130,bmse010070,1
Isomeric,SMILES_STRING,27130,bmse010070,1
Canonical,SMILES_STRING,27150,bmse010071,1
Isomeric,SMILES_STRING,27150,bmse010071,1
Canonical,SMILES_STRING,27170,bmse010072,1
Isomeric,SMILES_STRING,27170,bmse010072,1
Canonical,SMILES_STRING,27190,bmse010073,1
Isomeric,SMILES_STRING,27190,bmse010073,1
Canonical,SMILES_STRING,27210,bmse010074,1
Isomeric,SMILES_STRING,27210,bmse010074,1
Canonical,SMILES_STRING,27230,bmse010075,1
Isomeric,SMILES_STRING,27230,bmse010075,1
Canonical,SMILES_STRING,27250,bmse010076,1
Isomeric,SMILES_STRING,27250,bmse010076,1
Canonical,SMILES_STRING,27270,bmse010077,1
Isomeric,SMILES_STRING,27270,bmse010077,1
Canonical,SMILES_STRING,27290,bmse010078,1
Isomeric,SMILES_STRING,27290,bmse010078,1
Canonical,SMILES_STRING,27310,bmse010079,1
Isomeric,SMILES_STRING,27310,bmse010079,1
Canonical,SMILES_STRING,27330,bmse010080,1
Isomeric,SMILES_STRING,27330,bmse010080,1
Canonical,SMILES_STRING,27350,bmse010081,1
Isomeric,SMILES_STRING,27350,bmse010081,1
Canonical,SMILES_STRING,27370,bmse010082,1
Isomeric,SMILES_STRING,27370,bmse010082,1
Canonical,SMILES_STRING,27390,bmse010083,1
Isomeric,SMILES_STRING,27390,bmse010083,1
Canonical,SMILES_STRING,27407,bmse010084,1
Isomeric,SMILES_STRING,27407,bmse010084,1
Canonical,SMILES_STRING,27424,bmse010085,1
Isomeric,SMILES_STRING,27424,bmse010085,1
Canonical,SMILES_STRING,27444,bmse010086,1
Isomeric,SMILES_STRING,27444,bmse010086,1
Canonical,SMILES_STRING,27464,bmse010087,1
Isomeric,SMILES_STRING,27464,bmse010087,1
Canonical,SMILES_STRING,27484,bmse010088,1
Isomeric,SMILES_STRING,27484,bmse010088,1
Canonical,SMILES_STRING,27504,bmse010089,1
Isomeric,SMILES_STRING,27504,bmse010089,1
Canonical,SMILES_STRING,27524,bmse010090,1
Isomeric,SMILES_STRING,27524,bmse010090,1
Canonical,SMILES_STRING,27544,bmse010091,1
Isomeric,SMILES_STRING,27544,bmse010091,1
Canonical,SMILES_STRING,27561,bmse010092,1
Isomeric,SMILES_STRING,27561,bmse010092,1
Canonical,SMILES_STRING,27578,bmse010093,1
Isomeric,SMILES_STRING,27578,bmse010093,1
Canonical,SMILES_STRING,27595,bmse010094,1
Isomeric,SMILES_STRING,27595,bmse010094,1
Canonical,SMILES_STRING,27615,bmse010095,1
Isomeric,SMILES_STRING,27615,bmse010095,1
Canonical,SMILES_STRING,27635,bmse010096,1
Isomeric,SMILES_STRING,27635,bmse010096,1
Canonical,SMILES_STRING,27655,bmse010097,1
Isomeric,SMILES_STRING,27655,bmse010097,1
Canonical,SMILES_STRING,27672,bmse010098,1
Isomeric,SMILES_STRING,27672,bmse010098,1
Canonical,SMILES_STRING,27692,bmse010099,1
Isomeric,SMILES_STRING,27692,bmse010099,1
Canonical,SMILES_STRING,27712,bmse010100,1
Isomeric,SMILES_STRING,27712,bmse010100,1
Canonical,SMILES_STRING,27732,bmse010101,1
Isomeric,SMILES_STRING,27732,bmse010101,1
Canonical,SMILES_STRING,27752,bmse010102,1
Isomeric,SMILES_STRING,27752,bmse010102,1
Canonical,SMILES_STRING,27772,bmse010103,1
Isomeric,SMILES_STRING,27772,bmse010103,1
Canonical,SMILES_STRING,27792,bmse010104,1
Isomeric,SMILES_STRING,27792,bmse010104,1
Canonical,SMILES_STRING,27812,bmse010105,1
Isomeric,SMILES_STRING,27812,bmse010105,1
Canonical,SMILES_STRING,27832,bmse010106,1
Isomeric,SMILES_STRING,27832,bmse010106,1
Canonical,SMILES_STRING,27852,bmse010107,1
Isomeric,SMILES_STRING,27852,bmse010107,1
Canonical,COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=C2OC)C4C(CO)C3=C(C(=CC(=C3)C=CCO)OC)O4)OC)O)O,27872,bmse010108,1
Isomeric,COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=C2OC)C4C(CO)C3=C(C(=CC(=C3)C=CCO)OC)O4)OC)O)O,27872,bmse010108,1
Canonical,CC(=O)OCC=CC1=CC4=C(C(=C1)OC)OC(C2=CC(=C(C(=C2)OC)OC(COC(C)=O)C(C3=CC(=C(C=C3)OC(C)=O)OC)OC(C)=O)OC)C4COC(C)=O,27892,bmse010109,1
Isomeric,CC(=O)OCC=CC1=CC4=C(C(=C1)OC)OC(C2=CC(=C(C(=C2)OC)OC(COC(C)=O)C(C3=CC(=C(C=C3)OC(C)=O)OC)OC(C)=O)OC)C4COC(C)=O,27892,bmse010109,1
Canonical,COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=C2OC)C5C4COC(C3=CC(=C(C(=C3)OC)O)OC)C4CO5)OC)O)O,27912,bmse010110,1
Isomeric,COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=C2OC)C5C4COC(C3=CC(=C(C(=C3)OC)O)OC)C4CO5)OC)O)O,27912,bmse010110,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C)=O)OC2=C(C=C(C=C2OC)C5C4COC(C3=CC(=C(C(=C3)OC)OC(C)=O)OC)C4CO5)OC,27932,bmse010111,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C)=O)OC2=C(C=C(C=C2OC)C5C4COC(C3=CC(=C(C(=C3)OC)OC(C)=O)OC)C4CO5)OC,27932,bmse010111,1
Canonical,CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC,27952,bmse010112,1
Isomeric,CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC,27952,bmse010112,1
Canonical,CC(=O)OCC=CC1=CC(=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC,27972,bmse010113,1
Isomeric,CC(=O)OCC=CC1=CC(=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC,27972,bmse010113,1
Canonical,CC(=O)OCC=CC1=CC3=C(C(=C1)OC)OC(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)C3COC(C)=O,27992,bmse010114,1
Isomeric,CC(=O)OCC=CC1=CC3=C(C(=C1)OC)OC(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)C3COC(C)=O,27992,bmse010114,1
Canonical,CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC,28012,bmse010115,1
Isomeric,CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC,28012,bmse010115,1
Canonical,SMILES_STRING,28032,bmse010116,1
Isomeric,SMILES_STRING,28032,bmse010116,1
Canonical,SMILES_STRING,28052,bmse010117,1
Isomeric,SMILES_STRING,28052,bmse010117,1
Canonical,SMILES_STRING,28072,bmse010118,1
Isomeric,SMILES_STRING,28072,bmse010118,1
Canonical,SMILES_STRING,28092,bmse010119,1
Isomeric,SMILES_STRING,28092,bmse010119,1
Canonical,CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(COC(C)=O)C(C3=CC(=C(C(=C3)OC)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O)OC,28112,bmse010120,1
Isomeric,CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(COC(C)=O)C(C3=CC(=C(C(=C3)OC)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O)OC,28112,bmse010120,1
Canonical,COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=C2OC)C6C5COC(C3=CC(=C(C(=C3)OC)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)C5CO6)OC)O)O,28132,bmse010121,1
Isomeric,COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=C2OC)C6C5COC(C3=CC(=C(C(=C3)OC)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)C5CO6)OC)O)O,28132,bmse010121,1
Canonical,CC(C1=CC(=C(C(=C1)OC)OC(C)=O)OC)OC(C)=O,28152,bmse010122,1
Isomeric,CC(C1=CC(=C(C(=C1)OC)OC(C)=O)OC)OC(C)=O,28152,bmse010122,1
Canonical,CC(=O)OC1=C(C=C(C=CC(=O)OC)C=C1OC)OC,28172,bmse010123,1
Isomeric,CC(=O)OC1=C(C=C(C=CC(=O)OC)C=C1OC)OC,28172,bmse010123,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C)=O)OC2=C(C=C(C=C2OC)C6C5COC(C3=CC(=C(C(=C3)OC)OC(COC(C)=O)C(C4=CC(=C(C=C4)OC(C)=O)OC)OC(C)=O)OC)C5CO6)OC,28192,bmse010124,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C)=O)OC2=C(C=C(C=C2OC)C6C5COC(C3=CC(=C(C(=C3)OC)OC(COC(C)=O)C(C4=CC(=C(C=C4)OC(C)=O)OC)OC(C)=O)OC)C5CO6)OC,28192,bmse010124,1
Canonical,COC1=C(C(=CC(=C1)C(C(CO)OC2=C(C=C(C=C2OC)C5C4COC(C3=CC(=C(C(=C3)OC)O)OC)C4CO5)OC)O)OC)O,28212,bmse010125,1
Isomeric,COC1=C(C(=CC(=C1)C(C(CO)OC2=C(C=C(C=C2OC)C5C4COC(C3=CC(=C(C(=C3)OC)O)OC)C4CO5)OC)O)OC)O,28212,bmse010125,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C(=C1)OC)OC(C)=O)OC)OC(C)=O)OC2=C(C=C(C=C2OC)C5C4COC(C3=CC(=C(C(=C3)OC)OC(C)=O)OC)C4CO5)OC,28232,bmse010126,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C(=C1)OC)OC(C)=O)OC)OC(C)=O)OC2=C(C=C(C=C2OC)C5C4COC(C3=CC(=C(C(=C3)OC)OC(C)=O)OC)C4CO5)OC,28232,bmse010126,1
Canonical,CC(=O)OCC1=CC(=C(C=C1)OC(C)=O)OC,28252,bmse010127,1
Isomeric,CC(=O)OCC1=CC(=C(C=C1)OC(C)=O)OC,28252,bmse010127,1
Canonical,CC(=O)OCC1=CC(=C(C(=C1)OC)OC(C)=O)OC,28272,bmse010128,1
Isomeric,CC(=O)OCC1=CC(=C(C(=C1)OC)OC(C)=O)OC,28272,bmse010128,1
Canonical,CC(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C)=O,28292,bmse010129,1
Isomeric,CC(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C)=O,28292,bmse010129,1
Canonical,COC1=CC=C(C=C1)C=O,28312,bmse010130,1
Isomeric,COC1=CC=C(C=C1)C=O,28312,bmse010130,1
Canonical,CC(C1=CC(=C(C=C1)OC)OC)OC(C)=O,28332,bmse010131,1
Isomeric,CC(C1=CC(=C(C=C1)OC)OC)OC(C)=O,28332,bmse010131,1
Canonical,CC(=O)OCC1=CC=C(C=C1)OC,28352,bmse010132,1
Isomeric,CC(=O)OCC1=CC=C(C=C1)OC,28352,bmse010132,1
Canonical,CC(=O)OC1=C(C=C(C=C1OC)C=O)OC,28372,bmse010133,1
Isomeric,CC(=O)OC1=C(C=C(C=C1OC)C=O)OC,28372,bmse010133,1
Canonical,CC(=O)OC1=CC=C(C=C1)C=O,28392,bmse010134,1
Isomeric,CC(=O)OC1=CC=C(C=C1)C=O,28392,bmse010134,1
Canonical,CC(=O)OC1=CC=C(C=C1)C(O)=O,28412,bmse010135,1
Isomeric,CC(=O)OC1=CC=C(C=C1)C(O)=O,28412,bmse010135,1
Canonical,CC(C1=CC=C(C=C1)OC)O,28432,bmse010136,1
Isomeric,CC(C1=CC=C(C=C1)OC)O,28432,bmse010136,1
Canonical,CC(C1=CC=C(C=C1)OC)OC(C)=O,28452,bmse010137,1
Isomeric,CC(C1=CC=C(C=C1)OC)OC(C)=O,28452,bmse010137,1
Canonical,CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC(C)=O)OC,28472,bmse010138,1
Isomeric,CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC(C)=O)OC,28472,bmse010138,1
Canonical,COC1=C(C=CC(=C1)CO)OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)O,28492,bmse010139,1
Isomeric,COC1=C(C=CC(=C1)CO)OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)O,28492,bmse010139,1
Canonical,CC(=O)OCC1=CC(=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC,28512,bmse010140,1
Isomeric,CC(=O)OCC1=CC(=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC,28512,bmse010140,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C)=O)OC2=CC=CC=C2OC,28532,bmse010141,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C)=O)OC2=CC=CC=C2OC,28532,bmse010141,1
Canonical,COC1=CC=C(C=CC=O)C=C1,28552,bmse010142,1
Isomeric,COC1=CC=C(C=CC=O)C=C1,28552,bmse010142,1
Canonical,CC(=O)OCC=CC1=CC4=C(C(=C1)OC)OC(C2=CC(=C(C=C2)OC(COC(C)=O)C(C3=CC(=C(C=C3)OC(C)=O)OC)OC(C)=O)OC)C4COC(C)=O,28572,bmse010143,1
Isomeric,CC(=O)OCC=CC1=CC4=C(C(=C1)OC)OC(C2=CC(=C(C=C2)OC(COC(C)=O)C(C3=CC(=C(C=C3)OC(C)=O)OC)OC(C)=O)OC)C4COC(C)=O,28572,bmse010143,1
Canonical,COC1=C(C(=CC=C1)OC)OC(CC2=CC(=C(C=C2)O)OC)CO,28592,bmse010144,1
Isomeric,COC1=C(C(=CC=C1)OC)OC(CC2=CC(=C(C=C2)O)OC)CO,28592,bmse010144,1
Canonical,CC(=O)OCC(CC1=CC(=C(C=C1)OC(C)=O)OC)OC2=C(C=CC=C2OC)OC,28612,bmse010145,1
Isomeric,CC(=O)OCC(CC1=CC(=C(C=C1)OC(C)=O)OC)OC2=C(C=CC=C2OC)OC,28612,bmse010145,1
Canonical,COC1=CC=C(C=CCO)C=C1,28632,bmse010146,1
Isomeric,COC1=CC=C(C=CCO)C=C1,28632,bmse010146,1
Canonical,CC(=O)OCC=CC1=CC=C(C=C1)OC,28652,bmse010147,1
Isomeric,CC(=O)OCC=CC1=CC=C(C=C1)OC,28652,bmse010147,1
Canonical,CC(=O)OCC=CC1=CC3=C(C(=C1)OC)OC(C2=CC(=C(C=C2)OC)OC)C3COC(C)=O,28672,bmse010148,1
Isomeric,CC(=O)OCC=CC1=CC3=C(C(=C1)OC)OC(C2=CC(=C(C=C2)OC)OC)C3COC(C)=O,28672,bmse010148,1
Canonical,CC(=O)OCC=CC1=CC=C(C=C1)OC(C)=O,28692,bmse010149,1
Isomeric,CC(=O)OCC=CC1=CC=C(C=C1)OC(C)=O,28692,bmse010149,1
Canonical,CC(=O)OC1=CC=C(C=CC=O)C=C1,28712,bmse010150,1
Isomeric,CC(=O)OC1=CC=C(C=CC=O)C=C1,28712,bmse010150,1
Canonical,CC(=O)OCC(CC1=CC(=C(C(=C1)OC)OC(C)=O)C2=C(C(=CC(=C2)CC(COC(C)=O)OC3=C(C=CC=C3OC)OC)OC)OC(C)=O)OC4=C(C=CC=C4OC)OC,28732,bmse010151,1
Isomeric,CC(=O)OCC(CC1=CC(=C(C(=C1)OC)OC(C)=O)C2=C(C(=CC(=C2)CC(COC(C)=O)OC3=C(C=CC=C3OC)OC)OC)OC(C)=O)OC4=C(C=CC=C4OC)OC,28732,bmse010151,1
Canonical,CC(C1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC=C(C=C2)OC(C)=O)OC(C)=O)OC)OC(C)=O,28752,bmse010152,1
Isomeric,CC(C1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC=C(C=C2)OC(C)=O)OC(C)=O)OC)OC(C)=O,28752,bmse010152,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O)OC3=CC=CC=C3OC,28772,bmse010153,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O)OC3=CC=CC=C3OC,28772,bmse010153,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C(=C1)OC)OC(C)=O)OC)OC(C)=O)OC2=C(C=C(C=C2OC)C=O)OC,28792,bmse010154,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C(=C1)OC)OC(C)=O)OC)OC(C)=O)OC2=C(C=C(C=C2OC)C=O)OC,28792,bmse010154,1
Canonical,CC(=O)OCC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC,28812,bmse010155,1
Isomeric,CC(=O)OCC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC,28812,bmse010155,1
Canonical,COC1=C(C=CC(=C1)C=CCO)O,28832,bmse010156,1
Isomeric,COC1=C(C=CC(=C1)C=CCO)O,28832,bmse010156,1
Canonical,CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC,28852,bmse010157,1
Isomeric,CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC,28852,bmse010157,1
Canonical,CC(=O)OCC(C1=CC(=C(C=C1)OC(C)=O)OC)C(C2=CC(=C(C=C2)OC(C)=O)OC)=O,28872,bmse010158,1
Isomeric,CC(=O)OCC(C1=CC(=C(C=C1)OC(C)=O)OC)C(C2=CC(=C(C=C2)OC(C)=O)OC)=O,28872,bmse010158,1
Canonical,CC1=CC3=C(C(=C1)OC)OC(C2=CC(=C(C=C2)OC(C)=O)OC)C3COC(C)=O,28892,bmse010159,1
Isomeric,CC1=CC3=C(C(=C1)OC)OC(C2=CC(=C(C=C2)OC(C)=O)OC)C3COC(C)=O,28892,bmse010159,1
Canonical,CC(=O)OCC(C1=CC(=C(C=C1)OC(C)=O)OC)C(C2=CC(=C(C=C2)OC(COC(C)=O)C(C3=CC(=C(C(=C3)OC)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O,28912,bmse010160,1
Isomeric,CC(=O)OCC(C1=CC(=C(C=C1)OC(C)=O)OC)C(C2=CC(=C(C=C2)OC(COC(C)=O)C(C3=CC(=C(C(=C3)OC)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O,28912,bmse010160,1
Canonical,CC(=O)OCC(C1=CC(=C(C=C1)OC(C)=O)OC)C(C2=CC(=C(C=C2)OC(COC(C)=O)C(C3=CC(=C(C=C3)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O,28932,bmse010161,1
Isomeric,CC(=O)OCC(C1=CC(=C(C=C1)OC(C)=O)OC)C(C2=CC(=C(C=C2)OC(COC(C)=O)C(C3=CC(=C(C=C3)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O,28932,bmse010161,1
Canonical,CC1=CC(=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC3=C(C=C(C)C=C3)OC)OC,28952,bmse010162,1
Isomeric,CC1=CC(=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC3=C(C=C(C)C=C3)OC)OC,28952,bmse010162,1
Canonical,CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)=O)OC,28972,bmse010163,1
Isomeric,CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)=O)OC,28972,bmse010163,1
Canonical,CC1=CC(=C(C(=C1)OC)OC(C)=O)C2=C(C(=CC(=C2)C)OC)OC(C)=O,28992,bmse010164,1
Isomeric,CC1=CC(=C(C(=C1)OC)OC(C)=O)C2=C(C(=CC(=C2)C)OC)OC(C)=O,28992,bmse010164,1
Canonical,CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(COC(C)=O)C(C3=CC(=C(C=C3)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O)OC,29012,bmse010165,1
Isomeric,CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(COC(C)=O)C(C3=CC(=C(C=C3)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O)OC,29012,bmse010165,1
Canonical,CC(=O)OC1=CC=C(C=C1)C(=O)OCCCC2=CC(=C(C=C2)OCC3=CC=CC=C3)OC,29032,bmse010166,1
Isomeric,CC(=O)OC1=CC=C(C=C1)C(=O)OCCCC2=CC(=C(C=C2)OCC3=CC=CC=C3)OC,29032,bmse010166,1
Canonical,CC(=O)OC1=CC=C(C=C1)C(=O)OCC=CC2=CC(=C(C=C2)OC(C3=CC=C(C=C3)OC(C)=O)=O)OC,29046,bmse010167,1
Isomeric,CC(=O)OC1=CC=C(C=C1)C(=O)OCC=CC2=CC(=C(C=C2)OC(C3=CC=C(C=C3)OC(C)=O)=O)OC,29046,bmse010167,1
Canonical,CC(=O)OC1=CC=C(C=C1)C(=O)OCC=CC2=CC(=C(C=C2)O)OC,29060,bmse010168,1
Isomeric,CC(=O)OC1=CC=C(C=C1)C(=O)OCC=CC2=CC(=C(C=C2)O)OC,29060,bmse010168,1
Canonical,CC(=O)OC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=CCO)C=C2)OC,29074,bmse010169,1
Isomeric,CC(=O)OC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=CCO)C=C2)OC,29074,bmse010169,1
Canonical,COC1=CC(C(=CC1=O)OC2=C(C=C(C=CCO)C=C2)OC)=O,29088,bmse010170,1
Isomeric,COC1=CC(C(=CC1=O)OC2=C(C=C(C=CCO)C=C2)OC)=O,29088,bmse010170,1
Canonical,CC(=O)OCC=CC1=CC(=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC3=C(C=C(C=C3)C=O)OC)OC,29102,bmse010171,1
Isomeric,CC(=O)OCC=CC1=CC(=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC3=C(C=C(C=C3)C=O)OC)OC,29102,bmse010171,1
Canonical,CC(=O)OCCCC1=CC(=C(C(=C1)OC)OC(C)=O)C2=C(C(=CC(=C2)CCCOC(C)=O)OC)OC(C)=O,29119,bmse010172,1
Isomeric,CC(=O)OCCCC1=CC(=C(C(=C1)OC)OC(C)=O)C2=C(C(=CC(=C2)CCCOC(C)=O)OC)OC(C)=O,29119,bmse010172,1
Canonical,CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(COC(C)=O)C(C3=CC(=C(C(=C3)OC)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O)OC,29139,bmse010173,1
Isomeric,CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(COC(C)=O)C(C3=CC(=C(C(=C3)OC)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O)OC,29139,bmse010173,1
Canonical,CC(C(C1=CC(=C(C=C1)O)OC)=O)O,29159,bmse010174,1
Isomeric,CC(C(C1=CC(=C(C=C1)O)OC)=O)O,29159,bmse010174,1
Canonical,CC(C(C1=CC(=C(C=C1)OC(C)=O)OC)=O)OC(C)=O,29179,bmse010175,1
Isomeric,CC(C(C1=CC(=C(C=C1)OC(C)=O)OC)=O)OC(C)=O,29179,bmse010175,1
Canonical,CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC3=C(C=C(C)C=C3OC)OC)OC,29199,bmse010176,1
Isomeric,CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC3=C(C=C(C)C=C3OC)OC)OC,29199,bmse010176,1
Canonical,CC(=O)OCC=CC1=CC3=C(C=C1)OC(C2=CC=C(C=C2)OC(C)=O)C3COC(C)=O,29219,bmse010177,1
Isomeric,CC(=O)OCC=CC1=CC3=C(C=C1)OC(C2=CC=C(C=C2)OC(C)=O)C3COC(C)=O,29219,bmse010177,1
Canonical,CC1=CC=C(C=C1)OC(CO)C(C2=CC=C(C=C2)O)O,29236,bmse010178,1
Isomeric,CC1=CC=C(C=C1)OC(CO)C(C2=CC=C(C=C2)O)O,29236,bmse010178,1
Canonical,CC1=CC=C(C=C1)OC(CO)C(C2=CC=C(C=C2)O)O,29256,bmse010179,1
Isomeric,CC1=CC=C(C=C1)OC(CO)C(C2=CC=C(C=C2)O)O,29256,bmse010179,1
Canonical,CC1=CC=C(C=C1)OC(COC(C)=O)C(C2=CC=C(C=C2)OC(C)=O)OC(C)=O,29276,bmse010180,1
Isomeric,CC1=CC=C(C=C1)OC(COC(C)=O)C(C2=CC=C(C=C2)OC(C)=O)OC(C)=O,29276,bmse010180,1
Canonical,CC1=CC=C(C=C1)OC(COC(C)=O)C(C2=CC=C(C=C2)OC(C)=O)OC(C)=O,29296,bmse010181,1
Isomeric,CC1=CC=C(C=C1)OC(COC(C)=O)C(C2=CC=C(C=C2)OC(C)=O)OC(C)=O,29296,bmse010181,1
Canonical,CCCC1=CC(=C(C=C1)OC2=CC(=CC(=C2O)OC)C(CC)O)OC,29316,bmse010182,1
Isomeric,CCCC1=CC(=C(C=C1)OC2=CC(=CC(=C2O)OC)C(CC)O)OC,29316,bmse010182,1
Canonical,CCCC1=CC(=C(C=C1)OC2=CC(=CC(=C2OC(C)=O)OC)C(CC)OC(C)=O)OC,29336,bmse010183,1
Isomeric,CCCC1=CC(=C(C=C1)OC2=CC(=CC(=C2OC(C)=O)OC)C(CC)OC(C)=O)OC,29336,bmse010183,1
Canonical,CCC(C1=CC(=C(C(=C1)OC)O)C2=CC(C=C(C2=O)OC)=O)O,29356,bmse010184,1
Isomeric,CCC(C1=CC(=C(C(=C1)OC)O)C2=CC(C=C(C2=O)OC)=O)O,29356,bmse010184,1
Canonical,CCCC(C1=CC(=C(C(=C1)OC)OC(C)=O)C2=CC(C=C(C2=O)OC)=O)OC(C)=O,29376,bmse010185,1
Isomeric,CCCC(C1=CC(=C(C(=C1)OC)OC(C)=O)C2=CC(C=C(C2=O)OC)=O)OC(C)=O,29376,bmse010185,1
Canonical,COC1=C(C=CC(=C1)CCCO)O,29396,bmse010186,1
Isomeric,COC1=C(C=CC(=C1)CCCO)O,29396,bmse010186,1
Canonical,CC(=O)OCCCC1=CC(=C(C=C1)OC(C)=O)OC,29416,bmse010187,1
Isomeric,CC(=O)OCCCC1=CC(=C(C=C1)OC(C)=O)OC,29416,bmse010187,1
Canonical,CCC(C1=CC(=C(C(=C1)OC)O)C2=C(C(=CC(=C2)C(CC)O)OC)O)O,29436,bmse010188,1
Isomeric,CCC(C1=CC(=C(C(=C1)OC)O)C2=C(C(=CC(=C2)C(CC)O)OC)O)O,29436,bmse010188,1
Canonical,SMILES_STRING,29456,bmse010189,1
Isomeric,SMILES_STRING,29456,bmse010189,1
Canonical,CCCC1=CC(=C(C(=C1)OC)O)CC2=C(C(=CC(=C2)CCC)OC)O,29476,bmse010190,1
Isomeric,CCCC1=CC(=C(C(=C1)OC)O)CC2=C(C(=CC(=C2)CCC)OC)O,29476,bmse010190,1
Canonical,CCC(C1=CC(=C(C(=C1)OC)O)C2=C(C(=CC(=C2)C(CC)O)OC)OC3=CC(=CC(=C3O)OC)C(CC)O)O,29496,bmse010191,1
Isomeric,CCC(C1=CC(=C(C(=C1)OC)O)C2=C(C(=CC(=C2)C(CC)O)OC)OC3=CC(=CC(=C3O)OC)C(CC)O)O,29496,bmse010191,1
Canonical,COC1=C(C(=CC(=C1)C(C(CO)O)O)OC)O,29516,bmse010192,1
Isomeric,COC1=C(C(=CC(=C1)C(C(CO)O)O)OC)O,29516,bmse010192,1
Canonical,CCCC1=CC(=C(C=C1)OC2=CC(=CC(=C2OC)OC)CCC)OC,29536,bmse010193,1
Isomeric,CCCC1=CC(=C(C=C1)OC2=CC(=CC(=C2OC)OC)CCC)OC,29536,bmse010193,1
Canonical,CCCC1=CC(=C(C=C1)OC2=CC(=CC(=C2O)OC)CCC)OC,29556,bmse010194,1
Isomeric,CCCC1=CC(=C(C=C1)OC2=CC(=CC(=C2O)OC)CCC)OC,29556,bmse010194,1
Canonical,CCCC1=CC(=C(C=C1)OC2=CC(=CC(=C2OC(C)=O)OC)CCC)OC,29576,bmse010195,1
Isomeric,CCCC1=CC(=C(C=C1)OC2=CC(=CC(=C2OC(C)=O)OC)CCC)OC,29576,bmse010195,1
Canonical,CCC(C1=CC(=C(C(=C1)OC)OC(C)=O)C2=C(C(=CC(=C2)C(CC)OC(C)=O)OC)OC3=CC(=CC(=C3OC(C)=O)OC)C(CC)OC(C)=O)OC(C)=O,29596,bmse010196,1
Isomeric,CCC(C1=CC(=C(C(=C1)OC)OC(C)=O)C2=C(C(=CC(=C2)C(CC)OC(C)=O)OC)OC3=CC(=CC(=C3OC(C)=O)OC)C(CC)OC(C)=O)OC(C)=O,29596,bmse010196,1
Canonical,CCC(C1=CC(=C(C(=C1)OC)O)OC)O,29616,bmse010197,1
Isomeric,CCC(C1=CC(=C(C(=C1)OC)O)OC)O,29616,bmse010197,1
Canonical,CC(C(C1=CC(=C(C=C1)OC)OC)=O)O,29636,bmse010198,1
Isomeric,CC(C(C1=CC(=C(C=C1)OC)OC)=O)O,29636,bmse010198,1
Canonical,CCC(C1=CC(=C(C(=C1)OC)OC)OC)O,29656,bmse010199,1
Isomeric,CCC(C1=CC(=C(C(=C1)OC)OC)OC)O,29656,bmse010199,1
Canonical,CCC(C1=CC(=C(C(=C1)OC)OC(C)=O)OC)OC(C)=O,29676,bmse010200,1
Isomeric,CCC(C1=CC(=C(C(=C1)OC)OC(C)=O)OC)OC(C)=O,29676,bmse010200,1
Canonical,CC(C(C1=CC(=C(C=C1)OC)OC)=O)OC(C)=O,29696,bmse010201,1
Isomeric,CC(C(C1=CC(=C(C=C1)OC)OC)=O)OC(C)=O,29696,bmse010201,1
Canonical,CCC(C1=CC(=C(C(=C1)OC)OC)OC)OC(C)=O,29716,bmse010202,1
Isomeric,CCC(C1=CC(=C(C(=C1)OC)OC)OC)OC(C)=O,29716,bmse010202,1
Canonical,COC1=C(C(=CC=C1)OC)O,29736,bmse010203,1
Isomeric,COC1=C(C(=CC=C1)OC)O,29736,bmse010203,1
Canonical,COC1=C(C(=CC(=C1)C=O)OC)O,29756,bmse010204,1
Isomeric,COC1=C(C(=CC(=C1)C=O)OC)O,29756,bmse010204,1
Canonical,COC1=C(C=CC(=C1)C(O)=O)O,29776,bmse010205,1
Isomeric,COC1=C(C=CC(=C1)C(O)=O)O,29776,bmse010205,1
Canonical,COC1=C(C(=CC(=C1)C(O)=O)OC)O,29796,bmse010206,1
Isomeric,COC1=C(C(=CC(=C1)C(O)=O)OC)O,29796,bmse010206,1
Canonical,COC1=C(C=C(C=C1)C(O)=O)OC,29816,bmse010207,1
Isomeric,COC1=C(C=C(C=C1)C(O)=O)OC,29816,bmse010207,1
Canonical,C1=C(C=CC(=C1)O)C=CC(O)=O,29836,bmse010208,1
Isomeric,C1=C(C=CC(=C1)O)C=CC(O)=O,29836,bmse010208,1
Canonical,COC1=C(C(=CC(=C1)C=CC(O)=O)OC)O,29853,bmse010209,1
Isomeric,COC1=C(C(=CC(=C1)C=CC(O)=O)OC)O,29853,bmse010209,1
Canonical,COC1=C(C=C(C=C1)C=CC(O)=O)OC,29870,bmse010210,1
Isomeric,COC1=C(C=C(C=C1)C=CC(O)=O)OC,29870,bmse010210,1
Canonical,COC1=C(C=CC(=C1)C=CC(O)=O)O,29890,bmse010211,1
Isomeric,COC1=C(C=CC(=C1)C=CC(O)=O)O,29890,bmse010211,1
Canonical,COC1=CC=C(C=C1)C=CC(O)=O,29910,bmse010212,1
Isomeric,COC1=CC=C(C=C1)C=CC(O)=O,29910,bmse010212,1
Canonical,COC1=CC=CC=C1OCC(C2=CC(=C(C(=C2)OC)O)OC)O,29930,bmse010213,1
Isomeric,COC1=CC=CC=C1OCC(C2=CC(=C(C(=C2)OC)O)OC)O,29930,bmse010213,1
Canonical,CC(C1=CC=C(C=C1)OCC(C2=CC(=C(C(=C2)OC)OC)OC)=O)=O,29950,bmse010214,1
Isomeric,CC(C1=CC=C(C=C1)OCC(C2=CC(=C(C(=C2)OC)OC)OC)=O)=O,29950,bmse010214,1
Canonical,CC(C1=CC(=C(C=C1)OCC(C2=CC(=C(C(=C2)OC)OC)OC)=O)OC)=O,29970,bmse010215,1
Isomeric,CC(C1=CC(=C(C=C1)OCC(C2=CC(=C(C(=C2)OC)OC)OC)=O)OC)=O,29970,bmse010215,1
Canonical,CC(C1=CC(=C(C(=C1)OC)OCC(C2=CC(=C(C(=C2)OC)OC)OC)=O)OC)=O,29990,bmse010216,1
Isomeric,CC(C1=CC(=C(C(=C1)OC)OCC(C2=CC(=C(C(=C2)OC)OC)OC)=O)OC)=O,29990,bmse010216,1
Canonical,COC1=CC=CC=C1,30010,bmse010217,1
Isomeric,COC1=CC=CC=C1,30010,bmse010217,1
Canonical,COC1=C(C(=CC=C1)OC)OC,30030,bmse010218,1
Isomeric,COC1=C(C(=CC=C1)OC)OC,30030,bmse010218,1
Canonical,COC1=CC=CC=C1OC,30050,bmse010219,1
Isomeric,COC1=CC=CC=C1OC,30050,bmse010219,1
Canonical,COC1=C(C=C(C=C1)C=O)OC,30070,bmse010220,1
Isomeric,COC1=C(C=C(C=C1)C=O)OC,30070,bmse010220,1
Canonical,COC1=C(C(=CC(=C1)C=CC(=O)OC)OC)O,30090,bmse010221,1
Isomeric,COC1=C(C(=CC(=C1)C=CC(=O)OC)OC)O,30090,bmse010221,1
Canonical,COC(C=CC1=CC=C(C=C1)O)=O,30110,bmse010222,1
Isomeric,COC(C=CC1=CC=C(C=C1)O)=O,30110,bmse010222,1
Canonical,COC1=C(C(=CC(=C1)C=CC(=O)OC)OC)OC,30130,bmse010223,1
Isomeric,COC1=C(C(=CC(=C1)C=CC(=O)OC)OC)OC,30130,bmse010223,1
Canonical,COC1=C(C(=CC(=C1)C=CC(O)=O)OC)OC,30150,bmse010224,1
Isomeric,COC1=C(C(=CC(=C1)C=CC(O)=O)OC)OC,30150,bmse010224,1
Canonical,COC1=C(C(=CC(=C1)C(=O)OC)OC)O,30170,bmse010225,1
Isomeric,COC1=C(C(=CC(=C1)C(=O)OC)OC)O,30170,bmse010225,1
Canonical,COC1=C(C=CC(=C1)C(=O)OC)O,30190,bmse010226,1
Isomeric,COC1=C(C=CC(=C1)C(=O)OC)O,30190,bmse010226,1
Canonical,CCCC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC,30210,bmse010227,1
Isomeric,CCCC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC,30210,bmse010227,1
Canonical,CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC,30230,bmse010228,1
Isomeric,CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC,30230,bmse010228,1
Canonical,COC1=C(C=CC(=C1)C=CC(=O)OC)O,30250,bmse010229,1
Isomeric,COC1=C(C=CC(=C1)C=CC(=O)OC)O,30250,bmse010229,1
Canonical,COC1=C(C=C(C=C1)C(=O)OC)OC,30270,bmse010230,1
Isomeric,COC1=C(C=C(C=C1)C(=O)OC)OC,30270,bmse010230,1
Canonical,COC1=C(C=C(C=C1)C=CC(=O)OC)OC,30290,bmse010231,1
Isomeric,COC1=C(C=C(C=C1)C=CC(=O)OC)OC,30290,bmse010231,1
Canonical,COC1=CC(=CC(=C1OC)C2=C(C(=CC(=C2)C=O)OC)OC)C=O,30310,bmse010232,1
Isomeric,COC1=CC(=CC(=C1OC)C2=C(C(=CC(=C2)C=O)OC)OC)C=O,30310,bmse010232,1
Canonical,COC1=CC(=CC(=C1OC)C2=C(C(=CC(=C2)C(O)=O)OC)OC)C(O)=O,30330,bmse010233,1
Isomeric,COC1=CC(=CC(=C1OC)C2=C(C(=CC(=C2)C(O)=O)OC)OC)C(O)=O,30330,bmse010233,1
Canonical,CCCC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)OC)OC,30344,bmse010234,1
Isomeric,CCCC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)OC)OC,30344,bmse010234,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C)=O)OC2=CC=CC=C2OC,30364,bmse010235,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C)=O)OC2=CC=CC=C2OC,30364,bmse010235,1
Canonical,CC(=O)OC1=C(C=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC3=CC=CC=C3OC)OC,30384,bmse010236,1
Isomeric,CC(=O)OC1=C(C=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC3=CC=CC=C3OC)OC,30384,bmse010236,1
Canonical,CC(=O)OC1=C(C=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC3=CC=CC=C3OC)OC,30404,bmse010237,1
Isomeric,CC(=O)OC1=C(C=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC3=CC=CC=C3OC)OC,30404,bmse010237,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C=CC2=CC=C(C=C2)OC(C)=O)=O)OC3=CC=CC=C3OC,30424,bmse010238,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C=CC2=CC=C(C=C2)OC(C)=O)=O)OC3=CC=CC=C3OC,30424,bmse010238,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C=CC2=CC=C(C=C2)OC(C)=O)=O)OC3=CC=CC=C3OC,30444,bmse010239,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C=CC2=CC=C(C=C2)OC(C)=O)=O)OC3=CC=CC=C3OC,30444,bmse010239,1
Canonical,CC(C1=CC(=C(C(=C1)OC)OC(CO)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)=O)OC)=O,30464,bmse010240,1
Isomeric,CC(C1=CC(=C(C(=C1)OC)OC(CO)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)=O)OC)=O,30464,bmse010240,1
Canonical,CC(C1=CC=C(C=C1)OC(CO)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)=O)=O,30484,bmse010241,1
Isomeric,CC(C1=CC=C(C=C1)OC(CO)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)=O)=O,30484,bmse010241,1
Canonical,CC(C1=CC(=C(C=C1)OC(CO)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)=O)OC)=O,30504,bmse010242,1
Isomeric,CC(C1=CC(=C(C=C1)OC(CO)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)=O)OC)=O,30504,bmse010242,1
Canonical,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC3=CC=CC=C3OC,30524,bmse010243,1
Isomeric,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC3=CC=CC=C3OC,30524,bmse010243,1
Canonical,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC3=CC=CC=C3OC,30544,bmse010244,1
Isomeric,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC3=CC=CC=C3OC,30544,bmse010244,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C=CC2=CC(=C(C=C2)OC(C)=O)OC)=O)OC)OC(C)=O)OC3=CC=CC=C3OC,30564,bmse010245,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C=CC2=CC(=C(C=C2)OC(C)=O)OC)=O)OC)OC(C)=O)OC3=CC=CC=C3OC,30564,bmse010245,1
Canonical,COC1=C(C=CC(=C1)C3C(C(O)=O)C2=C(C(=CC(=C2)C=CC(=O)OCC)OC)O3)O,31716,bmse010311,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC2=CC=C(C=C2)C=CC(=O)OC)OC3=CC=CC=C3OC,30584,bmse010246,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC2=CC=C(C=C2)C=CC(=O)OC)OC3=CC=CC=C3OC,30584,bmse010246,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC2=CC=C(C=C2)C=CC(=O)OC)OC3=CC=CC=C3OC,30604,bmse010247,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC2=CC=C(C=C2)C=CC(=O)OC)OC3=CC=CC=C3OC,30604,bmse010247,1
Canonical,COC1=C(C=CC(=C1)C=CCO)O,30624,bmse010248,1
Isomeric,COC1=C(C=CC(=C1)C=CCO)O,30624,bmse010248,1
Canonical,CC(C1=CC(=C(C=C1)OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)O)OC)O,30644,bmse010249,1
Isomeric,CC(C1=CC(=C(C=C1)OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)O)OC)O,30644,bmse010249,1
Canonical,CC(C1=CC(=C(C(=C1)OC)OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)O)OC)O,30664,bmse010250,1
Isomeric,CC(C1=CC(=C(C(=C1)OC)OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)O)OC)O,30664,bmse010250,1
Canonical,COC1=CC=CC=C1OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)O,30684,bmse010251,1
Isomeric,COC1=CC=CC=C1OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)O,30684,bmse010251,1
Canonical,CC(C1=CC=C(C=C1)OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)O)O,30704,bmse010252,1
Isomeric,CC(C1=CC=C(C=C1)OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)O)O,30704,bmse010252,1
Canonical,CC(=O)OC1=C(C=C(C=C1OC)C(C(CO)OC2=CC=CC=C2OC)=O)OC,30724,bmse010253,1
Isomeric,CC(=O)OC1=C(C=C(C=C1OC)C(C(CO)OC2=CC=CC=C2OC)=O)OC,30724,bmse010253,1
Canonical,C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2,30744,bmse010254,1
Isomeric,C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2,30744,bmse010254,1
Canonical,CCOC(C1=CC=C(C=C1)O)=O,30764,bmse010255,1
Isomeric,CCOC(C1=CC=C(C=C1)O)=Os,30764,bmse010255,1
Canonical,C1=CC=C(C=C1)C=CCO,30784,bmse010256,1
Isomeric,C1=CC=C(C=C1)C=CCO,30784,bmse010256,1
Canonical,C1=CC=C(C=C1)C=CC=O,30804,bmse010257,1
Isomeric,C1=CC=C(C=C1)C=CC=O,30804,bmse010257,1
Canonical,CC(C1=CC(=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O,30824,bmse010258,1
Isomeric,CC(C1=CC(=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O,30824,bmse010258,1
Canonical,CC(C1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O,30844,bmse010259,1
Isomeric,CC(C1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O,30844,bmse010259,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C(=C1)OC)OC(C)=O)OC)OC(C)=O)OC2=CC=CC=C2OC,30864,bmse010260,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C(=C1)OC)OC(C)=O)OC)OC(C)=O)OC2=CC=CC=C2OC,30864,bmse010260,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C=CC2=CC(=C(C=C2)OC(C)=O)OC)=O)OC3=CC=CC=C3OC,30884,bmse010261,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C=CC2=CC(=C(C=C2)OC(C)=O)OC)=O)OC3=CC=CC=C3OC,30884,bmse010261,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C=CC2=CC(=C(C=C2)OC(C)=O)OC)=O)OC3=CC=CC=C3OC,30898,bmse010262,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C=CC2=CC(=C(C=C2)OC(C)=O)OC)=O)OC3=CC=CC=C3OC,30898,bmse010262,1
Canonical,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)=O)OC3=CC=CC=C3OC,30912,bmse010263,1
Isomeric,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)=O)OC3=CC=CC=C3OC,30912,bmse010263,1
Canonical,CC(=O)OC1=C(C=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)=O)OC3=CC=CC=C3OC)OC,30926,bmse010264,1
Isomeric,CC(=O)OC1=C(C=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)=O)OC3=CC=CC=C3OC)OC,30926,bmse010264,1
Canonical,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)O)OC3=CC=CC=C3OC,30940,bmse010265,1
Isomeric,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)O)OC3=CC=CC=C3OC,30940,bmse010265,1
Canonical,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)O)OC3=CC=CC=C3OC,30954,bmse010266,1
Isomeric,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)O)OC3=CC=CC=C3OC,30954,bmse010266,1
Canonical,CC(=O)OC1=C(C=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)O)OC3=CC=CC=C3OC)OC,30968,bmse010267,1
Isomeric,CC(=O)OC1=C(C=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)O)OC3=CC=CC=C3OC)OC,30968,bmse010267,1
Canonical,CC(=O)OC1=C(C=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)O)OC3=CC=CC=C3OC)OC,30982,bmse010268,1
Isomeric,CC(=O)OC1=C(C=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)O)OC3=CC=CC=C3OC)OC,30982,bmse010268,1
Canonical,COC1=CC=CC=C1OC(COC(C=CC2=CC=C(C=C2)O)=O)C(C3=CC(=C(C=C3)O)OC)O,30996,bmse010269,1
Isomeric,COC1=CC=CC=C1OC(COC(C=CC2=CC=C(C=C2)O)=O)C(C3=CC(=C(C=C3)O)OC)O,30996,bmse010269,1
Canonical,COC1=CC=CC=C1OC(COC(C=CC2=CC=C(C=C2)O)=O)C(C3=CC(=C(C=C3)O)OC)O,31010,bmse010270,1
Isomeric,COC1=CC=CC=C1OC(COC(C=CC2=CC=C(C=C2)O)=O)C(C3=CC(=C(C=C3)O)OC)O,31010,bmse010270,1
Canonical,COC1=CC=CC=C1OC(COC(C=CC2=CC(=C(C=C2)O)OC)=O)C(C3=CC(=C(C=C3)O)OC)O,31024,bmse010271,1
Isomeric,COC1=CC=CC=C1OC(COC(C=CC2=CC(=C(C=C2)O)OC)=O)C(C3=CC(=C(C=C3)O)OC)O,31024,bmse010271,1
Canonical,COC1=CC=CC=C1OC(COC(C=CC2=CC(=C(C=C2)O)OC)=O)C(C3=CC(=C(C=C3)O)OC)O,31038,bmse010272,1
Isomeric,COC1=CC=CC=C1OC(COC(C=CC2=CC(=C(C=C2)O)OC)=O)C(C3=CC(=C(C=C3)O)OC)O,31038,bmse010272,1
Canonical,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC3=CC=CC=C3OC,31052,bmse010273,1
Isomeric,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC3=CC=CC=C3OC,31052,bmse010273,1
Canonical,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC3=CC=CC=C3OC,31066,bmse010274,1
Isomeric,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC3=CC=CC=C3OC,31066,bmse010274,1
Canonical,CC(=O)OC1=C(C=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC3=CC=CC=C3OC)OC,31080,bmse010275,1
Isomeric,CC(=O)OC1=C(C=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC3=CC=CC=C3OC)OC,31080,bmse010275,1
Canonical,CC(=O)OC1=C(C=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC3=CC=CC=C3OC)OC,31094,bmse010276,1
Isomeric,CC(=O)OC1=C(C=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC3=CC=CC=C3OC)OC,31094,bmse010276,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C=CC2=CC=C(C=C2)OC(C)=O)=O)OC)OC(C)=O)OC3=CC=CC=C3OC,31108,bmse010277,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C=CC2=CC=C(C=C2)OC(C)=O)=O)OC)OC(C)=O)OC3=CC=CC=C3OC,31108,bmse010277,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C=CC2=CC=C(C=C2)OC(C)=O)=O)OC)OC(C)=O)OC3=CC=CC=C3OC,31122,bmse010278,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C=CC2=CC=C(C=C2)OC(C)=O)=O)OC)OC(C)=O)OC3=CC=CC=C3OC,31122,bmse010278,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C=CC2=CC(=C(C=C2)OC(C)=O)OC)=O)OC)OC(C)=O)OC3=CC=CC=C3OC,31136,bmse010279,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C=CC2=CC(=C(C=C2)OC(C)=O)OC)=O)OC)OC(C)=O)OC3=CC=CC=C3OC,31136,bmse010279,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C=CC2=CC(=C(C=C2)OC(C)=O)OC)=O)OC)OC(C)=O)OC3=CC=CC=C3OC,31150,bmse010280,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C=CC2=CC(=C(C=C2)OC(C)=O)OC)=O)OC)OC(C)=O)OC3=CC=CC=C3OC,31150,bmse010280,1
Canonical,CC(=O)OC1=C(C=C(C=C1)C(COC2=CC=CC=C2OC)=O)OC,31164,bmse010281,1
Isomeric,CC(=O)OC1=C(C=C(C=C1)C(COC2=CC=CC=C2OC)=O)OC,31164,bmse010281,1
Canonical,CC(=O)OC1=C(C=C(C=C1)C(C(CO)OC2=CC=CC=C2OC)=O)OC,31178,bmse010282,1
Isomeric,CC(=O)OC1=C(C=C(C=C1)C(C(CO)OC2=CC=CC=C2OC)=O)OC,31178,bmse010282,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C=C1)O)OC)OC(C)=O)OC2=CC=CC=C2OC,31192,bmse010283,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C=C1)O)OC)OC(C)=O)OC2=CC=CC=C2OC,31192,bmse010283,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C=C1)O)OC)OC(C)=O)OC2=CC=CC=C2OC,31206,bmse010284,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C=C1)O)OC)OC(C)=O)OC2=CC=CC=C2OC,31206,bmse010284,1
Canonical,COC1=C(C=CC(=C1)C=CCO)O,31220,bmse010285,1
Isomeric,COC1=C(C=CC(=C1)C=CCO)O,31220,bmse010285,1
Canonical,COC1=C(C(=CC(=C1)C=CCO)OC)O,31240,bmse010286,1
Isomeric,COC1=C(C(=CC(=C1)C=CCO)OC)O,31240,bmse010286,1
Canonical,C(=CC1=CC=C(C=C1)O)CO,31260,bmse010287,1
Isomeric,C(=CC1=CC=C(C=C1)O)CO,31260,bmse010287,1
Canonical,CC(=O)OCC=CC1=CC3=C(C(=C1)OC)OC(C2=CC(=C(C=C2)OC(C)=O)OC)C3COC(C)=O,31280,bmse010288,1
Isomeric,CC(=O)OCC=CC1=CC3=C(C(=C1)OC)OC(C2=CC(=C(C=C2)OC(C)=O)OC)C3COC(C)=O,31280,bmse010288,1
Canonical,CCOC(C=CC1=CC3=C(C(=C1)OC)OC(C2=CC(=C(C=C2)O)OC)C3C(=O)OCC)=O,31300,bmse010289,1
Isomeric,CCOC(C=CC1=CC3=C(C(=C1)OC)OC(C2=CC(=C(C=C2)O)OC)C3C(=O)OCC)=O,31300,bmse010289,1
Canonical,COC1=C(C=CC(=C1)C4C3C(C(C2=CC(=C(C=C2)O)OC)OC3=O)C(=O)O4)O,31320,bmse010290,1
Isomeric,COC1=C(C=CC(=C1)C4C3C(C(C2=CC(=C(C=C2)O)OC)OC3=O)C(=O)O4)O,31320,bmse010290,1
Canonical,COC1=C(C=CC(=C1)C=CCOC(C=CC2=CC=C(C=C2)O)=O)O,31340,bmse010291,1
Isomeric,COC1=C(C=CC(=C1)C=CCOC(C=CC2=CC=C(C=C2)O)=O)O,31340,bmse010291,1
Canonical,CC(=O)OCC=CC1=CC(=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC,31360,bmse010292,1
Isomeric,CC(=O)OCC=CC1=CC(=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC,31360,bmse010292,1
Canonical,CC(=O)OCC=CC1=CC(=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC,31380,bmse010293,1
Isomeric,CC(=O)OCC=CC1=CC(=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC,31380,bmse010293,1
Canonical,COC1=C(C=CC(=C1)[C@H]([C@H](CO)OC2=C(C=C(C=CCO)C=C2)OC)OC3=C(C=C(C=CCO)C=C3)OC)O,31400,bmse010294,1
Isomeric,COC1=C(C=CC(=C1)[C@H]([C@H](CO)OC2=C(C=C(C=CCO)C=C2)OC)OC3=C(C=C(C=CCO)C=C3)OC)O,31400,bmse010294,1
Canonical,CCOC(C=CC1=CC(=C(C=C1)O[C@H](C2=CC(=C(C=C2)OC(C)=O)OC)[C@H](COC(C)=O)OC3=C(C=C(C=CCOC(C)=O)C=C3)OC)OC)=O,31420,bmse010295,1
Isomeric,CCOC(C=CC1=CC(=C(C=C1)O[C@H](C2=CC(=C(C=C2)OC(C)=O)OC)[C@H](COC(C)=O)OC3=C(C=C(C=CCOC(C)=O)C=C3)OC)OC)=O,31420,bmse010295,1
Canonical,COC1=C(C=CC(=C1)C3C(C2=C(C(=CC(=C2)C=CC(O)=O)OC)O3)C(O)=O)O,31440,bmse010296,1
Isomeric,COC1=C(C=CC(=C1)C3C(C2=C(C(=CC(=C2)C=CC(O)=O)OC)O3)C(O)=O)O,31440,bmse010296,1
Canonical,COC1=C(C=CC(=C1)C4C3COC(C2=CC(=C(C=C2)O)OC)C3CO4)O,31460,bmse010297,1
Isomeric,COC1=C(C=CC(=C1)C4C3COC(C2=CC(=C(C=C2)O)OC)C3CO4)O,31460,bmse010297,1
Canonical,CC(=O)OCC=CC1=CC(=C(C=C1)O[C@@H](COC(C)=O)[C@@H](C2=CC(=C(C=C2)OC(C)=O)OC)OC3=C(C=C(C=CCOC(C)=O)C=C3)OC)OC,31480,bmse010298,1
Isomeric,CC(=O)OCC=CC1=CC(=C(C=C1)O[C@@H](COC(C)=O)[C@@H](C2=CC(=C(C=C2)OC(C)=O)OC)OC3=C(C=C(C=CCOC(C)=O)C=C3)OC)OC,31480,bmse010298,1
Canonical,COC1=C(C=CC(=C1)[C@H]5[C@H]4[C@H]3[C@H](C2=CC(=C(C=C2[C@H]3OC4=O)OC)O)O5)O,31500,bmse010299,1
Isomeric,COC1=C(C=CC(=C1)[C@H]5[C@H]4[C@H]3[C@H](C2=CC(=C(C=C2[C@H]3OC4=O)OC)O)O5)O,31500,bmse010299,1
Canonical,COC1=C(C=CC(=C1)C=C(C(=CC2=CC(=C(C=C2)O)OC)C(O)=O)C(O)=O)O,31520,bmse010300,1
Isomeric,COC1=C(C=CC(=C1)C=C(C(=CC2=CC(=C(C=C2)O)OC)C(O)=O)C(O)=O)O,31520,bmse010300,1
Canonical,COC1=C(C=CC(=C1)C=C(C(=CC2=CC(=C(C=C2)O)OC)C(=O)OC)C(O)=O)O,31537,bmse010301,1
Isomeric,COC1=C(C=CC(=C1)C=C(C(=CC2=CC(=C(C=C2)O)OC)C(=O)OC)C(O)=O)O,31537,bmse010301,1
Canonical,COC1=C(C=CC(=C1)[C@H]2C3=C(C=C([C@@H]2C(=O)OC)C(=O)OC)C=C(C(=C3)O)OC)O,31551,bmse010302,1
Isomeric,COC1=C(C=CC(=C1)[C@H]2C3=C(C=C([C@@H]2C(=O)OC)C(=O)OC)C=C(C(=C3)O)OC)O,31551,bmse010302,1
Canonical,COC1=C(C=CC(=C1)[C@H]2C3=C(C=C([C@@H]2C(O)=O)C(O)=O)C=C(C(=C3)O)OC)O,31571,bmse010303,1
Isomeric,COC1=C(C=CC(=C1)[C@H]2C3=C(C=C([C@@H]2C(O)=O)C(O)=O)C=C(C(=C3)O)OC)O,31571,bmse010303,1
Canonical,COC1=C(C=CC(=C1)C=O)OC2=CC(=CC(=C2O)OC)C=O,31588,bmse010304,1
Isomeric,COC1=C(C=CC(=C1)C=O)OC2=CC(=CC(=C2O)OC)C=O,31588,bmse010304,1
Canonical,COC1=C(C=CC(=C1)C=C(C(O)=O)OC2=C(C=C(C=C2)C=CC(O)=O)OC)O,31608,bmse010305,1
Isomeric,COC1=C(C=CC(=C1)C=C(C(O)=O)OC2=C(C=C(C=C2)C=CC(O)=O)OC)O,31608,bmse010305,1
Canonical,CCOC(C(=CC1=CC(=C(C=C1)O)OC)OC2=C(C=C(C=C2)C=CC(=O)OC)OC)=O,31625,bmse010306,1
Isomeric,CCOC(C(=CC1=CC(=C(C=C1)O)OC)OC2=C(C=C(C=C2)C=CC(=O)OC)OC)=O,31625,bmse010306,1
Canonical,CCOC(C(=CC1=CC(=C(C=C1)O)OC)OC2=C(C=C(C=CC=O)C=C2)OC)=O,31645,bmse010307,1
Isomeric,CCOC(C(=CC1=CC(=C(C=C1)O)OC)OC2=C(C=C(C=CC=O)C=C2)OC)=O,31645,bmse010307,1
Canonical,CCOC(C(C(C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=CC=O)C=C2)OC)=O,31665,bmse010308,1
Isomeric,CCOC(C(C(C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=CC=O)C=C2)OC)=O,31665,bmse010308,1
Canonical,COC1=C(C=CC(=C1)CO)OC2=CC(=CC(=C2OC3=CC(=CC(=C3O)OC)C=O)OC)C=O,31682,bmse010309,1
Isomeric,COC1=C(C=CC(=C1)CO)OC2=CC(=CC(=C2OC3=CC(=CC(=C3O)OC)C=O)OC)C=O,31682,bmse010309,1
Canonical,CCOC(CC3C1=CC(=C(C=C1[C@@H](C2=CC(=C(C=C2)O)OC)C3C(=O)OCC)O)OC)=O,31696,bmse010310,1
Isomeric,CCOC(CC3C1=CC(=C(C=C1[C@@H](C2=CC(=C(C=C2)O)OC)C3C(=O)OCC)O)OC)=O,31696,bmse010310,1
Isomeric,COC1=C(C=CC(=C1)C3C(C(O)=O)C2=C(C(=CC(=C2)C=CC(=O)OCC)OC)O3)O,31716,bmse010311,1
Canonical,CCOC(C=CC1=CC3=C(C(=C1)OC)OC(C2=CC(=C(C=C2)O)OC)C3C(O)=O)=O,31730,bmse010312,1
Isomeric,CCOC(C=CC1=CC3=C(C(=C1)OC)OC(C2=CC(=C(C=C2)O)OC)C3C(O)=O)=O,31730,bmse010312,1
Canonical,CCOC(C=CC1=CC(=C(C(=C1)OC)O)C2=C(C(=CC(=C2)C=CC(=O)OCC)OC)O)=O,31744,bmse010313,1
Isomeric,CCOC(C=CC1=CC(=C(C(=C1)OC)O)C2=C(C(=CC(=C2)C=CC(=O)OCC)OC)O)=O,31744,bmse010313,1
Canonical,COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C=CCO)OC)O)C=CCO,31764,bmse010314,1
Isomeric,COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C=CCO)OC)O)C=CCO,31764,bmse010314,1
Canonical,COC1=C(C=CC(=C1)[C@H]2C3=C(C=C([C@@H]2C(=O)OC)C(O)=O)C=C(C(=C3)O)OC)O,31778,bmse010315,1
Isomeric,COC1=C(C=CC(=C1)[C@H]2C3=C(C=C([C@@H]2C(=O)OC)C(O)=O)C=C(C(=C3)O)OC)O,31778,bmse010315,1
Canonical,COC1=C(C=CC(=C1)CCCOC(CCC2=CC=C(C=C2)O)=O)O,31792,bmse010316,1
Isomeric,COC1=C(C=CC(=C1)CCCOC(CCC2=CC=C(C=C2)O)=O)O,31792,bmse010316,1
Canonical,COC1=C(C(=CC(=C1)CCCOC(CCC2=CC=C(C=C2)O)=O)OC)O,31812,bmse010317,1
Isomeric,COC1=C(C(=CC(=C1)CCCOC(CCC2=CC=C(C=C2)O)=O)OC)O,31812,bmse010317,1
Canonical,COC1=C(C(=CC(=C1)C=CCOC(C=CC2=CC=C(C=C2)O)=O)OC)O,31832,bmse010318,1
Isomeric,COC1=C(C(=CC(=C1)C=CCOC(C=CC2=CC=C(C=C2)O)=O)OC)O,31832,bmse010318,1
Canonical,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)=O)OC3=CC=CC=C3OC,31852,bmse010319,1
Isomeric,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)=O)OC3=CC=CC=C3OC,31852,bmse010319,1
Canonical,CC(=O)OC1=C(C=C(C=C1OC)C(C(CO)OC2=CC=CC=C2OC)=O)OC,31872,bmse010320,1
Isomeric,CC(=O)OC1=C(C=C(C=C1OC)C(C(CO)OC2=CC=CC=C2OC)=O)OC,31872,bmse010320,1
Canonical,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OC[C@H]([C@H](C2=CC(=C(C(=C2)OC)OC(C)=O)OC)O)OC3=CC=CC=C3OC,31886,bmse010321,1
Isomeric,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OC[C@H]([C@H](C2=CC(=C(C(=C2)OC)OC(C)=O)OC)O)OC3=CC=CC=C3OC,31886,bmse010321,1
Canonical,CC(=O)OC[C@H](CC1=CC(=C(C=C1)OC(C)=O)OC)[C@@H](CC2=CC(=C(C=C2)OC(C)=O)OC)COC(C)=O,31900,bmse010322,1
Isomeric,CC(=O)OC[C@H](CC1=CC(=C(C=C1)OC(C)=O)OC)[C@@H](CC2=CC(=C(C=C2)OC(C)=O)OC)COC(C)=O,31900,bmse010322,1
Canonical,COC1=C(C(=CC=C1)OC)O[C@H](COC(C=CC2=CC=C(C=C2)O)=O)[C@@H](C3=CC(=C(C(=C3)OC)O)OC)O,31914,bmse010323,1
Isomeric,COC1=C(C(=CC=C1)OC)O[C@H](COC(C=CC2=CC=C(C=C2)O)=O)[C@@H](C3=CC(=C(C(=C3)OC)O)OC)O,31914,bmse010323,1
Canonical,COC1=C(C(=CC=C1)OC)O[C@H](COC(C=CC2=CC=C(C=C2)O)=O)[C@H](C3=CC(=C(C(=C3)OC)O)OC)O,31934,bmse010324,1
Isomeric,COC1=C(C(=CC=C1)OC)O[C@H](COC(C=CC2=CC=C(C=C2)O)=O)[C@H](C3=CC(=C(C(=C3)OC)O)OC)O,31934,bmse010324,1
Canonical,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OC[C@H]([C@@H](C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC3=C(C=CC=C3OC)OC,31954,bmse010325,1
Isomeric,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OC[C@H]([C@@H](C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC3=C(C=CC=C3OC)OC,31954,bmse010325,1
Canonical,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OC[C@H]([C@H](C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC3=C(C=CC=C3OC)OC,31974,bmse010326,1
Isomeric,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OC[C@H]([C@H](C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC3=C(C=CC=C3OC)OC,31974,bmse010326,1
Canonical,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OC[C@H]([C@@H](C2=CC(=C(C(=C2)OC)OC(C)=O)OC)O)OC3=C(C=CC=C3OC)OC,31994,bmse010327,1
Isomeric,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OC[C@H]([C@@H](C2=CC(=C(C(=C2)OC)OC(C)=O)OC)O)OC3=C(C=CC=C3OC)OC,31994,bmse010327,1
Canonical,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OC[C@H]([C@H](C2=CC(=C(C(=C2)OC)OC(C)=O)OC)O)OC3=C(C=CC=C3OC)OC,32008,bmse010328,1
Isomeric,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OC[C@H]([C@H](C2=CC(=C(C(=C2)OC)OC(C)=O)OC)O)OC3=C(C=CC=C3OC)OC,32008,bmse010328,1
Canonical,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)=O)OC3=C(C=CC=C3OC)OC,32022,bmse010329,1
Isomeric,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)=O)OC3=C(C=CC=C3OC)OC,32022,bmse010329,1
Canonical,CCOC(C=CC1=CC(=C(C=C1)OC2=CC(=CC(=C2O)OC)C=CC(=O)OCC)OC)=O,32042,bmse010330,1
Isomeric,CCOC(C=CC1=CC(=C(C=C1)OC2=CC(=CC(=C2O)OC)C=CC(=O)OCC)OC)=O,32042,bmse010330,1
Canonical,COC1=C(C(=CC(=C1)C4C3C(C(C2=CC(=C(C(=C2)OC)O)OC)OC3=O)C(=O)O4)OC)O,32056,bmse010331,1
Isomeric,COC1=C(C(=CC(=C1)C4C3C(C(C2=CC(=C(C(=C2)OC)O)OC)OC3=O)C(=O)O4)OC)O,32056,bmse010331,1
Canonical,COC1=C(C=CC(=C1)C=CC(O)=O)OC2=CC(=CC(=C2O)OC)C=CC(O)=O,32070,bmse010332,1
Isomeric,COC1=C(C=CC(=C1)C=CC(O)=O)OC2=CC(=CC(=C2O)OC)C=CC(O)=O,32070,bmse010332,1
Canonical,COC1=C(C=CC(=C1)C(CO)C(C2=CC(=C(C=C2)O)OC)O)O,32087,bmse010333,1
Isomeric,COC1=C(C=CC(=C1)C(CO)C(C2=CC(=C(C=C2)O)OC)O)O,32087,bmse010333,1
Canonical,CC(=O)OCC(C1=CC(=C(C=C1)OC(C)=O)OC)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O,32101,bmse010334,1
Isomeric,CC(=O)OCC(C1=CC(=C(C=C1)OC(C)=O)OC)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O,32101,bmse010334,1
Canonical,CC(=O)OCC(C1=CC(=C(C=C1)OC(C)=O)OC)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O,32115,bmse010335,1
Isomeric,CC(=O)OCC(C1=CC(=C(C=C1)OC(C)=O)OC)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O,32115,bmse010335,1
Canonical,CC(=O)OCC=CC1=CC(=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC,32129,bmse010336,1
Isomeric,CC(=O)OCC=CC1=CC(=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC,32129,bmse010336,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C)=O)OC2=C(C=C(C=CC=O)C=C2)OC,32143,bmse010337,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C)=O)OC2=C(C=C(C=CC=O)C=C2)OC,32143,bmse010337,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C)=O)OC2=C(C=C(C=CC=O)C=C2)OC,32160,bmse010338,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C)=O)OC2=C(C=C(C=CC=O)C=C2)OC,32160,bmse010338,1
Canonical,COC1=C(C=CC(=C1)C3C2=CC(=C(C=C2CC4C3COC4O)OC)O)O,32177,bmse010339,1
Isomeric,COC1=C(C=CC(=C1)C3C2=CC(=C(C=C2CC4C3COC4O)OC)O)O,32177,bmse010339,1
Canonical,COC1=C(C=CC(=C1)C3C2=CC(=C(C=C2CC4C3COC4O)OC)O)O,32191,bmse010340,1
Isomeric,COC1=C(C=CC(=C1)C3C2=CC(=C(C=C2CC4C3COC4O)OC)O)O,32191,bmse010340,1
Canonical,CC(=O)OC1=C(C=C(C=C1)C3C2=CC(=C(C=C2CC4C3COC4=O)OC)OC(C)=O)OC,32205,bmse010341,1
Isomeric,CC(=O)OC1=C(C=C(C=C1)C3C2=CC(=C(C=C2CC4C3COC4=O)OC)OC(C)=O)OC,32205,bmse010341,1
Canonical,COC1=C(C=CC(=C1)C3C2=CC(=C(C=C2CC4C3COC4=O)OC)O)O,32222,bmse010342,1
Isomeric,COC1=C(C=CC(=C1)C3C2=CC(=C(C=C2CC4C3COC4=O)OC)O)O,32222,bmse010342,1
Canonical,CC(=O)OCC3CC1=CC(=C(C=C1C(C2=CC(=C(C=C2)OC(C)=O)OC)C3COC(C)=O)OC(C)=O)OC,32236,bmse010343,1
Isomeric,CC(=O)OCC3CC1=CC(=C(C=C1C(C2=CC(=C(C=C2)OC(C)=O)OC)C3COC(C)=O)OC(C)=O)OC,32236,bmse010343,1
Canonical,COC1=C(C=CC(=C1)C(C(CO)OC2=CC=C(C=C2)C=CC(=O)OC)OC3=CC=C(C=C3)C=CC(=O)OC)O,32253,bmse010344,1
Isomeric,COC1=C(C=CC(=C1)C(C(CO)OC2=CC=C(C=C2)C=CC(=O)OC)OC3=CC=C(C=C3)C=CC(=O)OC)O,32253,bmse010344,1
Canonical,COC1=C(C=C(C=C1)C(C(CO)OC2=CC=C(C=C2)C=CC(=O)OC)OC3=CC=C(C=C3)C=CC(=O)OC)OC,32273,bmse010345,1
Isomeric,COC1=C(C=C(C=C1)C(C(CO)OC2=CC=C(C=C2)C=CC(=O)OC)OC3=CC=C(C=C3)C=CC(=O)OC)OC,32273,bmse010345,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C=C1)OC)OC)OC2=CC=C(C=C2)C=CC(=O)OC)OC3=CC=C(C=C3)C=CC(=O)OC,32287,bmse010346,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C=C1)OC)OC)OC2=CC=C(C=C2)C=CC(=O)OC)OC3=CC=C(C=C3)C=CC(=O)OC,32287,bmse010346,1
Canonical,COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=C2)C=CC(=O)OC)OC)OC3=CC=C(C=C3)C=CC(=O)OC)O,32301,bmse010347,1
Isomeric,COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=C2)C=CC(=O)OC)OC)OC3=CC=C(C=C3)C=CC(=O)OC)O,32301,bmse010347,1
Canonical,COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=C2)C=CC(=O)OC)OC)OC3=CC=C(C=C3)C=CC(OC)=O)OC,32321,bmse010348,1
Isomeric,COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=C2)C=CC(=O)OC)OC)OC3=CC=C(C=C3)C=CC(OC)=O)OC,32321,bmse010348,1
Canonical,CCCC1=CC(=C(C=C1)OC(CC2=CC(=C(C=C2)O)OC)CO)OC,32335,bmse010349,1
Isomeric,CCCC1=CC(=C(C=C1)OC(CC2=CC(=C(C=C2)O)OC)CO)OC,32335,bmse010349,1
Canonical,CCCC1=CC(=C(C(=C1)OC)OC(CC2=CC(=C(C=C2)O)OC)CO)OC,32355,bmse010350,1
Isomeric,CCCC1=CC(=C(C(=C1)OC)OC(CC2=CC(=C(C=C2)O)OC)CO)OC,32355,bmse010350,1
Canonical,CCCC1=CC(=C(C=C1)OC(CC2=CC(=C(C(=C2)OC)O)OC)CO)OC,32375,bmse010351,1
Isomeric,CCCC1=CC(=C(C=C1)OC(CC2=CC(=C(C(=C2)OC)O)OC)CO)OC,32375,bmse010351,1
Canonical,CCCC1=CC(=C(C(=C1)OC)OC(CC2=CC(=C(C(=C2)OC)O)OC)CO)OC,32395,bmse010352,1
Isomeric,CCCC1=CC(=C(C(=C1)OC)OC(CC2=CC(=C(C(=C2)OC)O)OC)CO)OC,32395,bmse010352,1
Canonical,COC1=C(C=CC(=C1)C=C(C=O)OC2=C(C=C(C=CC=O)C=C2)OC)O,32415,bmse010353,1
Isomeric,COC1=C(C=CC(=C1)C=C(C=O)OC2=C(C=C(C=CC=O)C=C2)OC)O,32415,bmse010353,1
Canonical,COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C=CC=O)OC)O)C=CC=O,32429,bmse010354,1
Isomeric,COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C=CC=O)OC)O)C=CC=O,32429,bmse010354,1
Canonical,COC1=CC=CC=C1OC(=CC2=CC(=C(C=C2)O)OC)C=O,32443,bmse010355,1
Isomeric,COC1=CC=CC=C1OC(=CC2=CC(=C(C=C2)O)OC)C=O,32443,bmse010355,1
Canonical,CC(=O)OC1=C(C=C(C=C1)C=C(C=O)OC2=CC=CC=C2OC)OC,32457,bmse010356,1
Isomeric,CC(=O)OC1=C(C=C(C=C1)C=C(C=O)OC2=CC=CC=C2OC)OC,32457,bmse010356,1
Canonical,COC1=CC=CC=C1OC(=CC2=CC(=C(C(=C2)OC)O)OC)C=O,32471,bmse010357,1
Isomeric,COC1=CC=CC=C1OC(=CC2=CC(=C(C(=C2)OC)O)OC)C=O,32471,bmse010357,1
Canonical,CC(=O)OC2=C(C=C(C=C(C=O)OC1=CC=CC=C1OC)C=C2OC)OC,32485,bmse010358,1
Isomeric,CC(=O)OC2=C(C=C(C=C(C=O)OC1=CC=CC=C1OC)C=C2OC)OC,32485,bmse010358,1
Canonical,CC(=O)OC1=C(C=C(C=C1)C=C(C=O)OC2=C(C=CC=C2OC)OC)OC,32499,bmse010359,1
Isomeric,CC(=O)OC1=C(C=C(C=C1)C=C(C=O)OC2=C(C=CC=C2OC)OC)OC,32499,bmse010359,1
Canonical,COC1=C(C(=CC=C1)OC)OC(=CC2=CC(=C(C(=C2)OC)O)OC)C=O,32513,bmse010360,1
Isomeric,COC1=C(C(=CC=C1)OC)OC(=CC2=CC(=C(C(=C2)OC)O)OC)C=O,32513,bmse010360,1
Canonical,CC(=O)OC2=C(C=C(C=C(C=O)OC1=C(C=CC=C1OC)OC)C=C2OC)OC,32527,bmse010361,1
Isomeric,CC(=O)OC2=C(C=C(C=C(C=O)OC1=C(C=CC=C1OC)OC)C=C2OC)OC,32527,bmse010361,1
Canonical,CC(=O)OC1=C(C=C(C=C1OC)C4C3C(C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC3=O)C(=O)O4)OC.CC,32541,bmse010362,1
Isomeric,CC(=O)OC1=C(C=C(C=C1OC)C4C3C(C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC3=O)C(=O)O4)OC.CC,32541,bmse010362,1
Canonical,COC1=C(C=CC(=C1)C3C(CO)OC2=C(C=C(C=C2O3)CO)OC)O,32555,bmse010363,1
Isomeric,COC1=C(C=CC(=C1)C3C(CO)OC2=C(C=C(C=C2O3)CO)OC)O,32555,bmse010363,1
Canonical,CC(=O)OCC1=CC(=C3C(=C1)OC(C2=CC(=C(C=C2)OC(C)=O)OC)C(COC(C)=O)O3)OC,32569,bmse010364,1
Isomeric,CC(=O)OCC1=CC(=C3C(=C1)OC(C2=CC(=C(C=C2)OC(C)=O)OC)C(COC(C)=O)O3)OC,32569,bmse010364,1
Canonical,COC2=C(C(=C1CCCC1=C2)OC)O,32583,bmse010365,1
Isomeric,COC2=C(C(=C1CCCC1=C2)OC)O,32583,bmse010365,1
Canonical,CCSC2=C(C1=C(C(=C(C=C1C2)OC)O)OC)SCC,32600,bmse010366,1
Isomeric,CCSC2=C(C1=C(C(=C(C=C1C2)OC)O)OC)SCC,32600,bmse010366,1
Canonical,CSC2=CC1=CC(=C(C(=C1C2SCC)OC)O)OC,32614,bmse010367,1
Isomeric,CSC2=CC1=CC(=C(C(=C1C2SCC)OC)O)OC,32614,bmse010367,1
Canonical,COC2=C(C=C1CCCC1=C2)O,32628,bmse010368,1
Isomeric,COC2=C(C=C1CCCC1=C2)O,32628,bmse010368,1
Canonical,CCOC(C(=CC1=CC(=C(C=C1)O)OC)OC2=C(C=CC=C2OC)OC)=O,32642,bmse010369,1
Isomeric,CCOC(C(=CC1=CC(=C(C=C1)O)OC)OC2=C(C=CC=C2OC)OC)=O,32642,bmse010369,1
Canonical,COC1=C(C(=CC=C1)OC)OC(=CC2=CC(=C(C=C2)O)OC)CO,32656,bmse010370,1
Isomeric,COC1=C(C(=CC=C1)OC)OC(=CC2=CC(=C(C=C2)O)OC)CO,32656,bmse010370,1
Canonical,CCOC(C(=CC1=CC(=C(C(=C1)OC)O)OC)OC2=CC=CC=C2OC)=O,32670,bmse010371,1
Isomeric,CCOC(C(=CC1=CC(=C(C(=C1)OC)O)OC)OC2=CC=CC=C2OC)=O,32670,bmse010371,1
Canonical,COC1=C(C=CC(=C1)C=C(C=O)OC2=C(C=C(C=C2)C=C(C=O)OC3=C(C=C(C=CC=O)C=C3)OC)OC)O,32684,bmse010372,1
Isomeric,COC1=C(C=CC(=C1)C=C(C=O)OC2=C(C=C(C=C2)C=C(C=O)OC3=C(C=C(C=CC=O)C=C3)OC)OC)O,32684,bmse010372,1
Canonical,COC1=C(C=CC(=C1)C3C(C=O)C2=C(C(=CC(=C2)C=CC=O)OC)O3)O,32698,bmse010373,1
Isomeric,COC1=C(C=CC(=C1)C3C(C=O)C2=C(C(=CC(=C2)C=CC=O)OC)O3)O,32698,bmse010373,1
Canonical,COC1=C(C=CC(=C1)C3C(CO)C2=C(C(=CC(=C2)C=O)OC)O3)O,32712,bmse010374,1
Isomeric,COC1=C(C=CC(=C1)C3C(CO)C2=C(C(=CC(=C2)C=O)OC)O3)O,32712,bmse010374,1
Canonical,COC1=C(C=CC(=C1)C4C(CO)OC2=C(C=C(C=C2OC)C=O)C3=C(C(=CC(=C3)C=O)OC)O4)O,32726,bmse010375,1
Isomeric,COC1=C(C=CC(=C1)C4C(CO)OC2=C(C=C(C=C2OC)C=O)C3=C(C(=CC(=C3)C=O)OC)O4)O,32726,bmse010375,1
Canonical,COC1=C(C(=CC(=C1)C3C(CO)C2=C(C(=CC(=C2)C=CCO)OC)O3)OC)O,32740,bmse010376,1
Isomeric,COC1=C(C(=CC(=C1)C3C(CO)C2=C(C(=CC(=C2)C=CCO)OC)O3)OC)O,32740,bmse010376,1
Canonical,COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=C2OC)C5C4COC(C3=CC(=C(C=C3)O)OC)C4CO5)OC)O)O,32754,bmse010377,1
Isomeric,COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=C2OC)C5C4COC(C3=CC(=C(C=C3)O)OC)C4CO5)OC)O)O,32754,bmse010377,1
Canonical,COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=C2OC)C4C(CO)C3=C(C(=CC(=C3)C=CC=O)OC)O4)OC)O)O,32768,bmse010378,1
Isomeric,COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=C2OC)C4C(CO)C3=C(C(=CC(=C3)C=CC=O)OC)O4)OC)O)O,32768,bmse010378,1
Canonical,COC1=C(C(=CC(=C1)C(C3COC(C2=CC(=C(C(=C2)OC)O)OC)C3COC(C4=CC=C(C=C4)O)=O)O)OC)O,32782,bmse010379,1
Isomeric,COC1=C(C(=CC(=C1)C(C3COC(C2=CC(=C(C(=C2)OC)O)OC)C3COC(C4=CC=C(C=C4)O)=O)O)OC)O,32782,bmse010379,1
Canonical,COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=CCO)C=C2OC)OC)O)O,32796,bmse010380,1
Isomeric,COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=CCO)C=C2OC)OC)O)O,32796,bmse010380,1
Canonical,COC1=C(C=CC(=C1)C3C(CO)OC2=C(C=C(C=CC=O)C=C2O3)OC)O,32810,bmse010381,1
Isomeric,COC1=C(C=CC(=C1)C3C(CO)OC2=C(C=C(C=CC=O)C=C2O3)OC)O,32810,bmse010381,1
Canonical,COC1=C(C=CC(=C1)C3C(CO)OC2=C(C=C(C=CC=O)C=C2O3)OC)O,32824,bmse010382,1
Isomeric,COC1=C(C=CC(=C1)C3C(CO)OC2=C(C=C(C=CC=O)C=C2O3)OC)O,32824,bmse010382,1
Canonical,CCOC(C=CC1=CC(=C3C(=C1)OC(C2=CC(=C(C=C2)O)OC)C(CO)O3)OC)=O,32838,bmse010383,1
Isomeric,CCOC(C=CC1=CC(=C3C(=C1)OC(C2=CC(=C(C=C2)O)OC)C(CO)O3)OC)=O,32838,bmse010383,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=CC=O)C=C2OC)OC,32852,bmse010384,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=CC=O)C=C2OC)OC,32852,bmse010384,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C=C1)OC)OC)OC(C)=O)OC2=CC=CC=C2OC,32866,bmse010385,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C=C1)OC)OC)OC(C)=O)OC2=CC=CC=C2OC,32866,bmse010385,1
Canonical,COC1=C(C(=CC=C1)OC)OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)=O,32886,bmse010386,1
Isomeric,COC1=C(C(=CC=C1)OC)OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)=O,32886,bmse010386,1
Canonical,CC(C1=CC=C(C=C1)OC(CO)C(C2=CC(=C(C=C2)OC)OC)O)O,32906,bmse010387,1
Isomeric,CC(C1=CC=C(C=C1)OC(CO)C(C2=CC(=C(C=C2)OC)OC)O)O,32906,bmse010387,1
Canonical,CC(C1=CC=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC)OC)OC(C)=O)OC(C)=O,32926,bmse010388,1
Isomeric,CC(C1=CC=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC)OC)OC(C)=O)OC(C)=O,32926,bmse010388,1
Canonical,CC(C1=CC(=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC)OC)OC(C)=O)OC)OC(C)=O,32946,bmse010389,1
Isomeric,CC(C1=CC(=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC)OC)OC(C)=O)OC)OC(C)=O,32946,bmse010389,1
Canonical,CC(C1=CC(=C(C=C1)OC(CO)C(C2=CC(=C(C=C2)OC)OC)O)OC)O,32966,bmse010390,1
Isomeric,CC(C1=CC(=C(C=C1)OC(CO)C(C2=CC(=C(C=C2)OC)OC)O)OC)O,32966,bmse010390,1
Canonical,C1=C(C=CC(=C1)O)C(O)=O,32986,bmse010395,1
Isomeric,C1=C(C=CC(=C1)O)C(O)=O,32986,bmse010395,1
Canonical,COC1=CC=C(C=C1)C=CC(=O)OC,33003,bmse010396,1
Isomeric,COC1=CC=C(C=C1)C=CC(=O)OC,33003,bmse010396,1
Canonical,COC1=C(C=CC(=C1)C=CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O,33023,bmse010420,1
Isomeric,COC1=C(C=CC(=C1)C=CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O,33023,bmse010420,1
Canonical,COC1=C(C(=CC(=C1)C=CCO)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O,33037,bmse010421,1
Isomeric,COC1=C(C(=CC(=C1)C=CCO)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O,33037,bmse010421,1
Canonical,CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1OC(C)=O)OC(C)=O)OC(C)=O,33051,bmse010422,1
Isomeric,CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1OC(C)=O)OC(C)=O)OC(C)=O,33051,bmse010422,1
Canonical,CC(C1=CC(=C(C=C1)OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)O,33071,bmse010423,1
Isomeric,CC(C1=CC(=C(C=C1)OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)O,33071,bmse010423,1
Canonical,CC(C1=CC=C(C=C1)OC(CO)C(C2=CC(=C(C=C2)O)OC)O)O,33091,bmse010424,1
Isomeric,CC(C1=CC=C(C=C1)OC(CO)C(C2=CC(=C(C=C2)O)OC)O)O,33091,bmse010424,1
Canonical,CC(C1=CC=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC(C)=O,33111,bmse010425,1
Isomeric,CC(C1=CC=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC(C)=O,33111,bmse010425,1
Canonical,CC(C1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O,33131,bmse010426,1
Isomeric,CC(C1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O,33131,bmse010426,1
Canonical,CC(C1=CC(=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O,33151,bmse010427,1
Isomeric,CC(C1=CC(=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O,33151,bmse010427,1
Canonical,SMILES_STRING,33171,bmse010428,1
Isomeric,SMILES_STRING,33171,bmse010428,1
Canonical,CC(=O)OCC(C1=CC(=C(C=C1)OC(C)=O)OC)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O,33185,bmse010430,1
Isomeric,CC(=O)OCC(C1=CC(=C(C=C1)OC(C)=O)OC)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O,33185,bmse010430,1
Canonical,CC1=CC(=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC,33205,bmse010432,1
Isomeric,CC1=CC(=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC,33205,bmse010432,1
Canonical,CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC,33225,bmse010433,1
Isomeric,CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC,33225,bmse010433,1
Canonical,CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC3=C(C=C(C)C=C3OC)OC)OC,33245,bmse010434,1
Isomeric,CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC3=C(C=C(C)C=C3OC)OC)OC,33245,bmse010434,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C(=C1)OC)OC(C)=O)OC)OC(C)=O)OC2=C(C=C(C=C2OC)C=O)OC,33265,bmse010435,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C(=C1)OC)OC(C)=O)OC)OC(C)=O)OC2=C(C=C(C=C2OC)C=O)OC,33265,bmse010435,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C)=O)OC(C)=O,33285,bmse010436,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C)=O)OC(C)=O,33285,bmse010436,1
Canonical,CC1=CC(=C(C=C1)OC(CO)C(C2=CC=C(C=C2)O)O)OC,33305,bmse010437,1
Isomeric,CC1=CC(=C(C=C1)OC(CO)C(C2=CC=C(C=C2)O)O)OC,33305,bmse010437,1
Canonical,CC1=CC(=C(C(=C1)OC)OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC,33325,bmse010438,1
Isomeric,CC1=CC(=C(C(=C1)OC)OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC,33325,bmse010438,1
Canonical,CC1=CC(=C(C(=C1)OC)OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)O)OC,33345,bmse010439,1
Isomeric,CC1=CC(=C(C(=C1)OC)OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)O)OC,33345,bmse010439,1
Canonical,CC1=CC=C(C=C1)OC(CO)C(C2=CC(=C(C=C2)O)OC)O,33365,bmse010440,1
Isomeric,CC1=CC=C(C=C1)OC(CO)C(C2=CC(=C(C=C2)O)OC)O,33365,bmse010440,1
Canonical,CC1=CC(=C(C=C1)OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC,33385,bmse010441,1
Isomeric,CC1=CC(=C(C=C1)OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC,33385,bmse010441,1
Canonical,CC1=CC(=C(C(=C1)OC)OC(CO)C(C2=CC=C(C=C2)O)O)OC,33405,bmse010442,1
Isomeric,CC1=CC(=C(C(=C1)OC)OC(CO)C(C2=CC=C(C=C2)O)O)OC,33405,bmse010442,1
Canonical,COC1=C(C=CC(=C1)C=CCO)OCC2=CC=CC=C2,33425,bmse010443,1
Isomeric,COC1=C(C=CC(=C1)C=CCO)OCC2=CC=CC=C2,33425,bmse010443,1
Canonical,CC(=O)OC1=CC=C(C=C1)C(=O)OCC=CC2=CC(=C(C=C2)OCC3=CC=CC=C3)OC,33439,bmse010444,1
Isomeric,CC(=O)OC1=CC=C(C=C1)C(=O)OCC=CC2=CC(=C(C=C2)OCC3=CC=CC=C3)OC,33439,bmse010444,1
Canonical,COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)CCCO)OC)O)CCCO,33453,bmse010445,1
Isomeric,COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)CCCO)OC)O)CCCO,33453,bmse010445,1
Canonical,CC(=O)OCC2C1=C(C(=CC(=C1)C(C(COC(C)=O)OC(C)=O)OC(C)=O)OC)OC2C3=CC(=C(C=C3)OC(C)=O)OC,33473,bmse010446,1
Isomeric,CC(=O)OCC2C1=C(C(=CC(=C1)C(C(COC(C)=O)OC(C)=O)OC(C)=O)OC)OC2C3=CC(=C(C=C3)OC(C)=O)OC,33473,bmse010446,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C)=O)OC2=C(C=C(C=C2)C5C4COC(C3=CC(=C(C=C3)OC(C)=O)OC)C4CO5)OC,33490,bmse010447,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C)=O)OC2=C(C=C(C=C2)C5C4COC(C3=CC(=C(C=C3)OC(C)=O)OC)C4CO5)OC,33490,bmse010447,1
Canonical,CC(=O)OCC(C(C1=CC(=C(C(=C1)OC)OC(C)=O)OC)OC(C)=O)OC(C)=O,33504,bmse010448,1
Isomeric,CC(=O)OCC(C(C1=CC(=C(C(=C1)OC)OC(C)=O)OC)OC(C)=O)OC(C)=O,33504,bmse010448,1
Canonical,CCC(C1=CC3=C(C(=C1)OC)OC(CO)C(C2=CC(=C(C=C2)O)OC)OC4=C3C=C(C=C4OC)C(CC)O)O,33524,bmse010449,1
Isomeric,CCC(C1=CC3=C(C(=C1)OC)OC(CO)C(C2=CC(=C(C=C2)O)OC)OC4=C3C=C(C=C4OC)C(CC)O)O,33524,bmse010449,1
Canonical,CCC(C1=CC3=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC4=C3C=C(C=C4OC)C(CC)OC(C)=O)OC(C)=O,33544,bmse010450,1
Isomeric,CCC(C1=CC3=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC4=C3C=C(C=C4OC)C(CC)OC(C)=O)OC(C)=O,33544,bmse010450,1
Canonical,CC(C(C1=CC(=C(C=C1)O)OC)O)O,33564,bmse010451,1
Isomeric,CC(C(C1=CC(=C(C=C1)O)OC)O)O,33564,bmse010451,1
Canonical,C1(=C(C(=C(C(=C1[H])OC([H])([H])[H])OC([H])([H])[H])[H])[H])C(OC([H])([H])[H])([H])[H],33584,bmse010452,1
Isomeric,C1(=C(C(=C(C(=C1[H])OC([H])([H])[H])OC([H])([H])[H])[H])[H])C(OC([H])([H])[H])([H])[H],33584,bmse010452,1
Canonical,C1(=C(C(=C(C(=C1[H])OC([H])([H])[H])O[H])[H])[H])\C(=C(\C2=C(C(=C(C(=C2[H])[H])[H])[H])[H])C(=O)O[H])[H],33604,bmse010453,1
Isomeric,C1(=C(C(=C(C(=C1[H])OC([H])([H])[H])O[H])[H])[H])\C(=C(\C2=C(C(=C(C(=C2[H])[H])[H])[H])[H])C(=O)O[H])[H],33604,bmse010453,1
Canonical,C(C(C(C1=C(C(=C(C(=C1[H])[H])OC2=C(C(=C(C(=C2OC(C(OC(C([H])([H])[H])=O)([H])[H])(C(C3=C(C(=C(C(=C3[H])[H])OC(C([H])([H])[H])=O)OC([H])([H])[H])[H])(OC(C([H])([H])[H])=O)[H])[H])OC([H])([H])[H])[H])C(C(C([H])([H])[H])([H])[H])(OC(C([H])([H])[H])=O)[H])[H])OC([H])([H])[H])[H])([H])[H])([H])[H])([H])([H])[H],33624,bmse010454,1
Isomeric,C(C(C(C1=C(C(=C(C(=C1[H])[H])OC2=C(C(=C(C(=C2OC(C(OC(C([H])([H])[H])=O)([H])[H])(C(C3=C(C(=C(C(=C3[H])[H])OC(C([H])([H])[H])=O)OC([H])([H])[H])[H])(OC(C([H])([H])[H])=O)[H])[H])OC([H])([H])[H])[H])C(C(C([H])([H])[H])([H])[H])(OC(C([H])([H])[H])=O)[H])[H])OC([H])([H])[H])[H])([H])[H])([H])[H])([H])([H])[H],33624,bmse010454,1
Canonical,C1(=C(C(=C(C(=C1[H])OC2=C(C(=C(C(=C2[H])[H])C(C([H])([H])[H])=O)[H])OC([H])([H])[H])O[H])OC([H])([H])[H])[H])C(C([H])([H])[H])=O,33644,bmse010455,1
Isomeric,C1(=C(C(=C(C(=C1[H])OC2=C(C(=C(C(=C2[H])[H])C(C([H])([H])[H])=O)[H])OC([H])([H])[H])O[H])OC([H])([H])[H])[H])C(C([H])([H])[H])=O,33644,bmse010455,1
Canonical,C1(=C(C(=C(C(=C1[H])OC([H])([H])[H])O[H])[H])[H])C(\C(=C(\C2=C(C(=C(C(=C2[H])OC([H])([H])[H])O[H])[H])[H])[H])[H])(O[H])[H],33664,bmse010456,1
Isomeric,C1(=C(C(=C(C(=C1[H])OC([H])([H])[H])O[H])[H])[H])C(\C(=C(\C2=C(C(=C(C(=C2[H])OC([H])([H])[H])O[H])[H])[H])[H])[H])(O[H])[H],33664,bmse010456,1
Canonical,C1(=CC(=C(C(=C1)OC)OC)OC)C=CCO,33684,bmse010457,1
Canonical,COC1=C(C=CC(=C1)C3C(CO)C2=C(C(=CC(=C2)C=CCO)OC)O3)O,33704,bmse010458,1
Isomeric,COC1=C(C=CC(=C1)C3C(CO)C2=C(C(=CC(=C2)C=CCO)OC)O3)O,33704,bmse010458,1
Canonical,COC1=C(C=CC(=C1)C=CC=CC2=CC(=C(C=C2)O)OC)O,33724,bmse010459,1
Isomeric,COC1=C(C=CC(=C1)C=CC=CC2=CC(=C(C=C2)O)OC)O,33724,bmse010459,1
Canonical,COC1=C(C=CC(=C1)C=CCOC(C2=CC=CC=C2)=O)O,33744,bmse010460,1
Isomeric,COC1=C(C=CC(=C1)C=CCOC(C2=CC=CC=C2)=O)O,33744,bmse010460,1
Canonical,COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=CCO)C=C2)OC)O)O,33764,bmse010461,1
Isomeric,COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=CCO)C=C2)OC)O)O,33764,bmse010461,1
Canonical,COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=CCO)C=C2)OC)O)O,33784,bmse010462,1
Isomeric,COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=CCO)C=C2)OC)O)O,33784,bmse010462,1
Canonical,COC1=C(C=C(C=C1)[C@H]([C@H](CO)OC2=C(C=C(C=CCO)C=C2)OC)OC3=C(C=C(C=C3)[C@@H]5[C@@H](CO)C4=C(C(=CC(=C4)C=CCO)OC)O5)OC)OC,33804,bmse010463,1
Isomeric,COC1=C(C=C(C=C1)[C@H]([C@H](CO)OC2=C(C=C(C=CCO)C=C2)OC)OC3=C(C=C(C=C3)[C@@H]5[C@@H](CO)C4=C(C(=CC(=C4)C=CCO)OC)O5)OC)OC,33804,bmse010463,1
Canonical,CCOC(C=CC1=CC(=C(C(=C1)OC)O)C(=CC2=CC(=C(C=C2)O)OC)C(=O)OCC)=O,33821,bmse010464,1
Isomeric,CCOC(C=CC1=CC(=C(C(=C1)OC)O)C(=CC2=CC(=C(C=C2)O)OC)C(=O)OCC)=O,33821,bmse010464,1
Canonical,COC1=C(C=CC(=C1)C3C(CO)C2=C(C(=CC(=C2)C=CC=O)OC)O3)O,33841,bmse010465,1
Isomeric,COC1=C(C=CC(=C1)C3C(CO)C2=C(C(=CC(=C2)C=CC=O)OC)O3)O,33841,bmse010465,1
Canonical,CC(=O)OCC=CC1=CC(=C(C=C1)O[C@@H](COC(C)=O)[C@@H](C2=CC(=C(C=C2)OC(C)=O)OC)OC3=C(C=C(C=C3)[C@@H]5[C@@H](COC(C)=O)C4=C(C(=CC(=C4)C=CCOC(C)=O)OC)O5)OC)OC,33855,bmse010466,1
Isomeric,CC(=O)OCC=CC1=CC(=C(C=C1)O[C@@H](COC(C)=O)[C@@H](C2=CC(=C(C=C2)OC(C)=O)OC)OC3=C(C=C(C=C3)[C@@H]5[C@@H](COC(C)=O)C4=C(C(=CC(=C4)C=CCOC(C)=O)OC)O5)OC)OC,33855,bmse010466,1
Canonical,CC(=O)OCC=CC1=CC(=C(C=C1)O[C@H](COC(C)=O)[C@@H](C2=CC(=C(C=C2)OC)OC)OC3=C(C=C(C=C3)[C@@H]5[C@@H](COC(C)=O)C4=C(C(=CC(=C4)C=CCOC(C)=O)OC)O5)OC)OC,33875,bmse010467,1
Isomeric,CC(=O)OCC=CC1=CC(=C(C=C1)O[C@H](COC(C)=O)[C@@H](C2=CC(=C(C=C2)OC)OC)OC3=C(C=C(C=C3)[C@@H]5[C@@H](COC(C)=O)C4=C(C(=CC(=C4)C=CCOC(C)=O)OC)O5)OC)OC,33875,bmse010467,1
Canonical,C[C@@]45CO[C@@H](C1=CC(=C(C=C1)O[C@H](C2=CC(=C(C=C2)O)OC)[C@H](CO)OC3=C(C=C(C=CCO)C=C3)OC)OC)[C@]4(C)CO[C@H]5C6=CC(=C(C=C6)O)OC,33895,bmse010468,1
Isomeric,C[C@@]45CO[C@@H](C1=CC(=C(C=C1)O[C@H](C2=CC(=C(C=C2)O)OC)[C@H](CO)OC3=C(C=C(C=CCO)C=C3)OC)OC)[C@]4(C)CO[C@H]5C6=CC(=C(C=C6)O)OC,33895,bmse010468,1
Canonical,COC1=C(C=CC(=C1)C4C3COC(C2=CC(=C(C=C2)O)OC)C3C(=O)O4)O,33909,bmse010469,1
Isomeric,COC1=C(C=CC(=C1)C4C3COC(C2=CC(=C(C=C2)O)OC)C3C(=O)O4)O,33909,bmse010469,1
Canonical,COC1=C(C=CC(=C1)C4C3COC(C2=CC(=C(C=C2)O)OC)C3C(=O)O4)O,33929,bmse010470,1
Isomeric,COC1=C(C=CC(=C1)C4C3COC(C2=CC(=C(C=C2)O)OC)C3C(=O)O4)O,33929,bmse010470,1
Canonical,COC1=C(C=CC(=C1)C4C3COC(C2=CC(=C(C=C2)O)OC)C3C(=O)O4)O,33946,bmse010471,1
Isomeric,COC1=C(C=CC(=C1)C4C3COC(C2=CC(=C(C=C2)O)OC)C3C(=O)O4)O,33946,bmse010471,1
Canonical,CC(=O)OC1=C(C=C(C=C1)C4C3COC(C2=CC(=C(C=C2)OC(C)=O)OC)C3C(=O)O4)OC,33966,bmse010472,1
Isomeric,CC(=O)OC1=C(C=C(C=C1)C4C3COC(C2=CC(=C(C=C2)OC(C)=O)OC)C3C(=O)O4)OC,33966,bmse010472,1
Canonical,COC1=C(C=CC(=C1)C=C3[C@H]([C@H](C2=CC(=C(C=C2)O)OC)OC3=O)C(O)=O)O,33986,bmse010473,1
Isomeric,COC1=C(C=CC(=C1)C=C3[C@H]([C@H](C2=CC(=C(C=C2)O)OC)OC3=O)C(O)=O)O,33986,bmse010473,1
Canonical,COC1=C(C=CC(=C1)C=C3[C@H]([C@H](C2=CC(=C(C=C2)O)OC)OC3=O)C(=O)OC)O,34003,bmse010474,1
Isomeric,COC1=C(C=CC(=C1)C=C3[C@H]([C@H](C2=CC(=C(C=C2)O)OC)OC3=O)C(=O)OC)O,34003,bmse010474,1
Canonical,CCOC(C)OC1=C(C=C(C=C1OC2=C(C=C(C=C2)C=O)OC)C=O)OC,34023,bmse010475,1
Isomeric,CCOC(C)OC1=C(C=C(C=C1OC2=C(C=C(C=C2)C=O)OC)C=O)OC,34023,bmse010475,1
Canonical,COC1=C(C=CC(=C1)CO)OC2=CC(=CC(=C2O)OC)C=O,34037,bmse010476,1
Isomeric,COC1=C(C=CC(=C1)CO)OC2=CC(=CC(=C2O)OC)C=O,34037,bmse010476,1
Canonical,CCOC(C(C(C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=CC=O)C=C2)OC)=O,34057,bmse010477,1
Isomeric,CCOC(C(C(C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=CC=O)C=C2)OC)=O,34057,bmse010477,1
Canonical,CCOC(C)OC1=C(C=C(C=C1)C(C(C(=O)OCC)OC2=C(C=C(C=C2)C=CC3OCCO3)OC)O)OC,34074,bmse010478,1
Isomeric,CCOC(C)OC1=C(C=C(C=C1)C(C(C(=O)OCC)OC2=C(C=C(C=C2)C=CC3OCCO3)OC)O)OC,34074,bmse010478,1
Canonical,CCOC(C)OC1=C(C=C(C=C1)C(C(C(=O)OCC)OC2=C(C=C(C=C2)C=CC3OCCO3)OC)O)OC,34088,bmse010479,1
Isomeric,CCOC(C)OC1=C(C=C(C=C1)C(C(C(=O)OCC)OC2=C(C=C(C=C2)C=CC3OCCO3)OC)O)OC,34088,bmse010479,1
Canonical,CCOC(COC1=C(C=C(C=C1)C=CC2OCCO2)OC)=O,34102,bmse010480,1
Isomeric,CCOC(COC1=C(C=C(C=C1)C=CC2OCCO2)OC)=O,34102,bmse010480,1
Canonical,CCOC(C)OC1=C(C=C(C=C1)C=O)OC,34116,bmse010481,1
Isomeric,CCOC(C)OC1=C(C=C(C=C1)C=O)OC,34116,bmse010481,1
Canonical,COC1=C(C=C(C=C1)C3C(CO)C2=C(C(=CC(=C2)C=CCO)OC)O3)OC,34130,bmse010483,1
Isomeric,COC1=C(C=C(C=C1)C3C(CO)C2=C(C(=CC(=C2)C=CCO)OC)O3)OC,34130,bmse010483,1
Canonical,COC1=C(C=CC(=C1)C=C(C2=C(C(=CC(=C2)C=CC(O)=O)OC)O)C(O)=O)O,34144,bmse010484,1
Isomeric,COC1=C(C=CC(=C1)C=C(C2=C(C(=CC(=C2)C=CC(O)=O)OC)O)C(O)=O)O,34144,bmse010484,1
Canonical,CCOC(COC1=C(C=C(C=CC=O)C=C1)OC)=O,34161,bmse010485,1
Isomeric,CCOC(COC1=C(C=C(C=CC=O)C=C1)OC)=O,34161,bmse010485,1
Canonical,COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C=CC(O)=O)OC)O)C=CC(O)=O,34175,bmse010486,1
Isomeric,COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C=CC(O)=O)OC)O)C=CC(O)=O,34175,bmse010486,1
Canonical,CC(=O)OCC=CC1=CC(=C(C=C1)O[C@@H](COC(C)=O)[C@@H](C2=CC(=C(C=C2)OC(C)=O)OC)OC3=C(C=C(C=C3)[C@H]6[C@@H]5CO[C@@H](C4=CC(=C(C=C4)OC(C)=O)OC)[C@@H]5CO6)OC)OC,34192,bmse010487,1
Isomeric,CC(=O)OCC=CC1=CC(=C(C=C1)O[C@@H](COC(C)=O)[C@@H](C2=CC(=C(C=C2)OC(C)=O)OC)OC3=C(C=C(C=C3)[C@H]6[C@@H]5CO[C@@H](C4=CC(=C(C=C4)OC(C)=O)OC)[C@@H]5CO6)OC)OC,34192,bmse010487,1
Canonical,COC1=C(C=C(C=C1)C5[C@H](COC(C=CC2=CC=C(C=C2)O)=O)C3=C(C(=CC(=C3)C=CCOC(C=CC4=CC=C(C=C4)O)=O)OC)O5)OC,34212,bmse010488,1
Isomeric,COC1=C(C=C(C=C1)C5[C@H](COC(C=CC2=CC=C(C=C2)O)=O)C3=C(C(=CC(=C3)C=CCOC(C=CC4=CC=C(C=C4)O)=O)OC)O5)OC,34212,bmse010488,1
Canonical,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OCC=CC2=CC4=C(C(=C2)OC)OC(C3=CC(=C(C=C3)OC)OC)[C@@H]4COC(C=CC5=CC=C(C=C5)OC(C)=O)=O,34232,bmse010489,1
Isomeric,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OCC=CC2=CC4=C(C(=C2)OC)OC(C3=CC(=C(C=C3)OC)OC)[C@@H]4COC(C=CC5=CC=C(C=C5)OC(C)=O)=O,34232,bmse010489,1
Canonical,CC(=O)OC[C@@H]3CC1=CC(=C(C=C1[C@H](C2=CC(=C(C=C2)OC(C)=O)OC(C)=O)[C@H]3COC(C)=O)OC(C)=O)OC,34252,bmse010490,1
Isomeric,CC(=O)OC[C@@H]3CC1=CC(=C(C=C1[C@H](C2=CC(=C(C=C2)OC(C)=O)OC(C)=O)[C@H]3COC(C)=O)OC(C)=O)OC,34252,bmse010490,1
Canonical,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OC[C@H]([C@@H](C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC3=CC=CC=C3OC,34266,bmse010492,1
Isomeric,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OC[C@H]([C@@H](C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC3=CC=CC=C3OC,34266,bmse010492,1
Canonical,COC1=CC=CC=C1O[C@H](COC(C=CC2=CC=C(C=C2)O)=O)[C@@H](C3=CC(=C(C(=C3)OC)O)OC)O,34283,bmse010493,1
Isomeric,COC1=CC=CC=C1O[C@H](COC(C=CC2=CC=C(C=C2)O)=O)[C@@H](C3=CC(=C(C(=C3)OC)O)OC)O,34283,bmse010493,1
Canonical,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OC[C@H]([C@H](C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC3=CC=CC=C3OC,34303,bmse010494,1
Isomeric,CC(=O)OC1=CC=C(C=C1)C=CC(=O)OC[C@H]([C@H](C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC3=CC=CC=C3OC,34303,bmse010494,1
Canonical,COC1=CC=CC=C1O[C@H](COC(C=CC2=CC=C(C=C2)O)=O)[C@H](C3=CC(=C(C(=C3)OC)O)OC)O,34323,bmse010495,1
Isomeric,COC1=CC=CC=C1O[C@H](COC(C=CC2=CC=C(C=C2)O)=O)[C@H](C3=CC(=C(C(=C3)OC)O)OC)O,34323,bmse010495,1
Canonical,CC(=O)OC1=C(C=C(C=C1OC)C(C(CO)OC2=C(C=CC=C2OC)OC)=O)OC,34343,bmse010496,1
Isomeric,CC(=O)OC1=C(C=C(C=C1OC)C(C(CO)OC2=C(C=CC=C2OC)OC)=O)OC,34343,bmse010496,1
Canonical,C=C(C=O)OC1=C(C=C(C=C1)C(C(COC(C)=O)C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC,34357,bmse010497,1
Isomeric,C=C(C=O)OC1=C(C=C(C=C1)C(C(COC(C)=O)C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC,34357,bmse010497,1
Canonical,C(C(=O)OC(C(C(C1=C(C(=C(C(=C1[H])OC([H])([H])[H])OC(C([H])([H])[H])=O)C2=C(C(=C(C(=C2[H])C(C(C(OC(C([H])([H])[H])=O)([H])[H])(OC3=C(C(=C(C(=C3OC([H])([H])[H])[H])[H])[H])[H])[H])(OC(C([H])([H])[H])=O)[H])[H])OC([H])([H])[H])OC(C([H])([H])[H])=O)[H])(OC(C([H])([H])[H])=O)[H])(OC4=C(C(=C(C(=C4OC([H])([H])[H])[H])[H])[H])[H])[H])([H])[H])([H])([H])[H],34374,bmse010498,1
Isomeric,C(C(=O)OC(C(C(C1=C(C(=C(C(=C1[H])OC([H])([H])[H])OC(C([H])([H])[H])=O)C2=C(C(=C(C(=C2[H])C(C(C(OC(C([H])([H])[H])=O)([H])[H])(OC3=C(C(=C(C(=C3OC([H])([H])[H])[H])[H])[H])[H])[H])(OC(C([H])([H])[H])=O)[H])[H])OC([H])([H])[H])OC(C([H])([H])[H])=O)[H])(OC(C([H])([H])[H])=O)[H])(OC4=C(C(=C(C(=C4OC([H])([H])[H])[H])[H])[H])[H])[H])([H])[H])([H])([H])[H],34374,bmse010498,1
Canonical,CC(=O)OCC(C1=CC(=C(C=C1)OC(C)=O)OC)C(C2=CC(=C(C=C2)OC(COC(C)=O)C(C3=CC(=C(C=C3)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O,34388,bmse010499,1
Canonical,C(=CC(=O)O)C(=O)O,34856,bmst000074,1
Isomeric,CC(=O)OCC(C1=CC(=C(C=C1)OC(C)=O)OC)C(C2=CC(=C(C=C2)OC(COC(C)=O)C(C3=CC(=C(C=C3)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O,34388,bmse010499,1
Canonical,COC1=C(C=C(C=C1)C(C(CO)OC2=C(C=C(C=C2)C=CC(=O)OC)OC)OC3=CC=C(C=C3)C=CC(=O)OC)OC,34402,bmse010502,1
Isomeric,COC1=C(C=C(C=C1)C(C(CO)OC2=C(C=C(C=C2)C=CC(=O)OC)OC)OC3=CC=C(C=C3)C=CC(=O)OC)OC,34402,bmse010502,1
Canonical,CC(=O)OCCC(C1=CC(=C(C=C1)OCC2=CC=CC=C2)OC)OC(C)=O,34416,bmse010504,1
Isomeric,CC(=O)OCCC(C1=CC(=C(C=C1)OCC2=CC=CC=C2)OC)OC(C)=O,34416,bmse010504,1
Canonical,COC1=C(C=CC(=C1)C=C(C=O)C2=C(C(=CC(=C2)C=CC=O)OC)O)O,34430,bmse010505,1
Isomeric,COC1=C(C=CC(=C1)C=C(C=O)C2=C(C(=CC(=C2)C=CC=O)OC)O)O,34430,bmse010505,1
Canonical,COC1=C(C=CC(=C1)C=C(C=O)C(=CC2=CC(=C(C=C2)O)OC)C=O)O,34444,bmse010506,1
Isomeric,COC1=C(C=CC(=C1)C=C(C=O)C(=CC2=CC(=C(C=C2)O)OC)C=O)O,34444,bmse010506,1
Canonical,COC1=C(C(=CC=C1)OC)OC(=CC2=CC(=C(C=C2)O)OC)C=O,34458,bmse010507,1
Isomeric,COC1=C(C(=CC=C1)OC)OC(=CC2=CC(=C(C=C2)O)OC)C=O,34458,bmse010507,1
Canonical,CCSC2=C(C1=CC(=C(C=C1C2)OC)O)SCC,34472,bmse010508,1
Isomeric,CCSC2=C(C1=CC(=C(C=C1C2)OC)O)SCC,34472,bmse010508,1
Canonical,CCOC(C(C(C1=CC(=C(C=C1)OCC2=CC=CC=C2)OC)O)OC3=C(C=CC=C3OC)OC)=O,34486,bmse010509,1
Isomeric,CCOC(C(C(C1=CC(=C(C=C1)OCC2=CC=CC=C2)OC)O)OC3=C(C=CC=C3OC)OC)=O,34486,bmse010509,1
Canonical,CCOC(C(C(C1=CC(=C(C=C1)OCC2=CC=CC=C2)OC)O)OC3=C(C=CC=C3OC)OC)=O,34500,bmse010510,1
Isomeric,CCOC(C(C(C1=CC(=C(C=C1)OCC2=CC=CC=C2)OC)O)OC3=C(C=CC=C3OC)OC)=O,34500,bmse010510,1
Canonical,CCOC(C(C(C1=CC(=C(C(=C1)OC)OCC2=CC=CC=C2)OC)O)OC3=CC=CC=C3OC)=O,34514,bmse010511,1
Isomeric,CCOC(C(C(C1=CC(=C(C(=C1)OC)OCC2=CC=CC=C2)OC)O)OC3=CC=CC=C3OC)=O,34514,bmse010511,1
Canonical,CCOC(C(C(C1=CC(=C(C(=C1)OC)OCC2=CC=CC=C2)OC)O)OC3=CC=CC=C3OC)=O,34528,bmse010512,1
Isomeric,CCOC(C(C(C1=CC(=C(C(=C1)OC)OCC2=CC=CC=C2)OC)O)OC3=CC=CC=C3OC)=O,34528,bmse010512,1
Canonical,COC1=CC=CC=C1OC(=CC2=CC(=C(C(=C2)OC)O)OC)CO,34542,bmse010514,1
Isomeric,COC1=CC=CC=C1OC(=CC2=CC(=C(C(=C2)OC)O)OC)CO,34542,bmse010514,1
Canonical,COC1=C(C(=CC(=C1)C=C(C=O)C(=CC2=CC(=C(C(=C2)OC)O)OC)C=O)OC)O,34556,bmse010515,1
Isomeric,COC1=C(C(=CC(=C1)C=C(C=O)C(=CC2=CC(=C(C(=C2)OC)O)OC)C=O)OC)O,34556,bmse010515,1
Canonical,SMILES_STRING,34570,bmse010516,1
Isomeric,SMILES_STRING,34570,bmse010516,1
Canonical,CC(=O)OCC(C1=CC(=C(C=C1)OC(C)=O)OC)C(C2=CC4=C(C(=C2)OC)OC(C3=CC(=C(C=C3)OC(C)=O)OC)C4COC(C)=O)OC(C)=O,34584,bmse010517,1
Isomeric,CC(=O)OCC(C1=CC(=C(C=C1)OC(C)=O)OC)C(C2=CC4=C(C(=C2)OC)OC(C3=CC(=C(C=C3)OC(C)=O)OC)C4COC(C)=O)OC(C)=O,34584,bmse010517,1
Canonical,COC1=C(C=C(C=C1)C(C(CO)OC2=CC=C(C=C2)O)O)OC,34598,bmse010518,1
Isomeric,COC1=C(C=C(C=C1)C(C(CO)OC2=CC=C(C=C2)O)O)OC,34598,bmse010518,1
Canonical,COC1=C(C=C(C=C1)C(C(CO)OC2=CC=C(C=C2)C=O)O)OC,34612,bmse010519,1
Isomeric,COC1=C(C=C(C=C1)C(C(CO)OC2=CC=C(C=C2)C=O)O)OC,34612,bmse010519,1
Canonical,COC1=C(C(=CC=C1)OC)OC(CO)C(C2=CC(=C(C=C2)O)OC)O,34629,bmse010520,1
Isomeric,COC1=C(C(=CC=C1)OC)OC(CO)C(C2=CC(=C(C=C2)O)OC)O,34629,bmse010520,1
Canonical,CC1=CC(=C(C=C1)OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)O)OC,34647,bmse010521,1
Isomeric,CC1=CC(=C(C=C1)OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)O)OC,34647,bmse010521,1
Canonical,CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2=O,34664,bmse500001,1
Isomeric,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O,34664,bmse500001,1
Isomeric,C(CN)CN,34676,bmst000001,1
Canonical,C(CN)CN,34676,bmst000001,1
Isomeric,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)CO)O,34686,bmst000002,1
Canonical,C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)CO)O,34686,bmst000002,1
Isomeric,C1=NC2=C(N1)C(=NC=N2)N,34696,bmst000007,1
Canonical,C1=NC2=C(N1)C(=NC=N2)N,34696,bmst000007,1
Isomeric,C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,34706,bmst000008,1
Canonical,C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O,34706,bmst000008,1
Isomeric,C(C(C(C(CO)O)O)O)O,34716,bmst000009,1
Canonical,C(C(C(C(CO)O)O)O)O,34716,bmst000009,1
Isomeric,C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O,34726,bmst000010,1
Canonical,C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O,34726,bmst000010,1
Isomeric,C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O,34736,bmst000019,1
Canonical,C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O,34736,bmst000019,1
Isomeric,C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O,34746,bmst000022,1
Canonical,C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O,34746,bmst000022,1
Isomeric,C1=CC=C(C(=C1)C(=O)O)N,34756,bmst000023,1
Canonical,C1=CC=C(C(=C1)C(=O)O)N,34756,bmst000023,1
Isomeric,C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,34766,bmst000033,1
Canonical,C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,34766,bmst000033,1
Isomeric,C[N+](C)(C)CC(=O)[O-],34776,bmst000039,1
Canonical,C[N+](C)(C)CC(=O)[O-],34776,bmst000039,1
Isomeric,C(CCN)CCN,34786,bmst000051,1
Canonical,C(CCN)CCN,34786,bmst000051,1
Isomeric,C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O,34796,bmst000052,1
Canonical,C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O,34796,bmst000052,1
Isomeric,C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O,34806,bmst000056,1
Canonical,C=C(C(=O)O)OC1C=C(C=CC1O)C(=O)O,34806,bmst000056,1
Isomeric,C(C(=O)O)C(CC(=O)O)(C(=O)O)O,34816,bmst000057,1
Canonical,C(C(=O)O)C(CC(=O)O)(C(=O)O)O,34816,bmst000057,1
Isomeric,C1=CC=C2C(=C1)C=CC(=O)O2,34826,bmst000058,1
Canonical,C1=CC=C2C(=C1)C=CC(=O)O2,34826,bmst000058,1
Isomeric,CN(CC(=O)O)C(=N)N,34836,bmst000059,1
Canonical,CN(CC(=O)O)C(=N)N,34836,bmst000059,1
Isomeric,C1C=CC(N1)C(=O)O,34846,bmst000063,1
Canonical,C1C=CC(N1)C(=O)O,34846,bmst000063,1
Isomeric,C(=C\C(=O)O)/C(=O)O,34856,bmst000074,1
Isomeric,C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O,34866,bmst000076,1
Canonical,C(C(C(C(C(C(=O)O)O)O)O)O)O,34866,bmst000076,1
Isomeric,C(C(=O)O)N,34876,bmst000084,1
Canonical,C(C(=O)O)N,34876,bmst000084,1
Isomeric,C1=NC2=C(N1)C(=O)N=C(N2)N,34886,bmst000086,1
Canonical,C1=NC2=C(N1)C(=O)N=C(N2)N,34886,bmst000086,1
Isomeric,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=NC2=O)N,34895,bmst000087,1
Canonical,C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=NC2=O)N,34895,bmst000087,1
Isomeric,C1=CC(=CC=C1C(=O)O)O,34905,bmst000089,1
Canonical,C1=CC(=CC=C1C(=O)O)O,34905,bmst000089,1
Isomeric,C1=CC(=CC=C1C=CC(=O)O)O,34915,bmst000090,1
Canonical,C1=CC(=CC=C1C=CC(=O)O)O,34915,bmst000090,1
Isomeric,C1=NC2=C(N1)C(=O)N=CN2,34925,bmst000091,1
Canonical,C1=NC2=C(N1)C(=O)N=CN2,34925,bmst000091,1
Isomeric,C(C(C(CO)O)O)O,34935,bmst000092,1
Canonical,C(C(C(CO)O)O)O,34935,bmst000092,1
Isomeric,C1=CN=CN1,34945,bmst000093,1
Canonical,C1=CN=CN1,34945,bmst000093,1
Isomeric,C1=CC=C2C(=C1)C=CN2,34955,bmst000094,1
Canonical,C1=CC=C2C(=C1)C=CN2,34955,bmst000094,1
Isomeric,C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,34965,bmst000095,1
Canonical,C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O,34965,bmst000095,1
Isomeric,C(C[C@@H](C(=O)O)N)CNC(=O)N,34975,bmst000097,1
Canonical,C(CC(C(=O)O)N)CNC(=O)N,34975,bmst000097,1
Isomeric,C(CSC[C@H](C(=O)O)N)[C@@H](C(=O)O)N,34985,bmst000098,1
Canonical,C(CSCC(C(=O)O)N)C(C(=O)O)N,34985,bmst000098,1
Isomeric,C(CO)[C@@H](C(=O)O)N,34995,bmst000101,1
Canonical,C(CO)C(C(=O)O)N,34995,bmst000101,1
Isomeric,C(C(C(CO)O)O)O,35005,bmst000105,1
Canonical,C(C(C(CO)O)O)O,35005,bmst000105,1
Isomeric,C1(C(C(C(C(C1O)O)O)O)O)O,35015,bmst000108,1
Canonical,C1(C(C(C(C(C1O)O)O)O)O)O,35015,bmst000108,1
Isomeric,C1(C(C(C(C(C1O)O)O)O)O)O,35025,bmst000109,1
Canonical,C1(C(C(C(C(C1O)O)O)O)O)O,35025,bmst000109,1
Isomeric,CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O,35035,bmst000110,1
Canonical,CC(=O)NC1C(C(C(OC1O)CO)O)O,35035,bmst000110,1
Isomeric,C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N,35045,bmst000112,1
Canonical,C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N,35045,bmst000112,1
Isomeric,C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O,35055,bmst000113,1
Canonical,C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O,35055,bmst000113,1
Isomeric,C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O,35065,bmst000114,1
Canonical,C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O,35065,bmst000114,1
Isomeric,C1=CC(=CN=C1)C(=O)O,35075,bmst000115,1
Canonical,C1=CC(=CN=C1)C(=O)O,35075,bmst000115,1
Isomeric,CN1CCC[14C@H]1C2=CN=CC=C2,35085,bmst000117,1
Canonical,CN1CCCC1C2=CN=CC=C2,35085,bmst000117,1
Isomeric,C(COC(=O)CCC(=O)O)[C@@H](C(=O)O)N,35095,bmst000119,1
Canonical,C(COC(=O)CCC(=O)O)C(C(=O)O)N,35095,bmst000119,1
Isomeric,C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O,35105,bmst000123,1
Canonical,C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O,35105,bmst000123,1
Isomeric,C(CCN)CN,35115,bmst000125,1
Canonical,C(CCN)CN,35115,bmst000125,1
Isomeric,CC1=NC=C(C(=C1O)C=O)CO,35125,bmst000126,1
Canonical,CC1=NC=C(C(=C1O)C=O)CO,35125,bmst000126,1
Isomeric,CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O,35135,bmst000127,1
Canonical,CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O,35135,bmst000127,1
Isomeric,C[S+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O,35145,bmst000131,1
Canonical,C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O,35145,bmst000131,1
Isomeric,C1=NC2=C(N1)C(=O)NC(=O)N2,35155,bmst000151,1
Canonical,C1=NC2=C(N1)C(=O)NC(=O)N2,35155,bmst000151,1
Isomeric,CNC(=O)NC,35165,bmst000154,1
Canonical,CNC(=O)NC,35165,bmst000154,1
Isomeric,CCC1=NN=C(S1)N,35175,bmst000156,1
Canonical,CCC1=NN=C(S1)N,35175,bmst000156,1
Isomeric,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O,35184,bmst000158,1
Canonical,C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O,35184,bmst000158,1
Isomeric,CC(CC(=O)O)O,35194,bmst000159,1
Canonical,CC(CC(=O)O)O,35194,bmst000159,1
Canonical,C1COCCN1CCN,35204,bmst000160,1
Isomeric,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N,35214,bmst000161,1
Canonical,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N,35214,bmst000161,1
Isomeric,C1=CC(=CC=C1C(=O)O)N,35224,bmst000162,1
Canonical,C1=CC(=CC=C1C(=O)O)N,35224,bmst000162,1
Isomeric,C1=CC(=CC=C1CCO)O,35234,bmst000163,1
Canonical,C1=CC(=CC=C1CCO)O,35234,bmst000163,1
Isomeric,CC(=O)NC1=CC(=C(C=C1)Cl)N,35244,bmst000164,1
Canonical,CC(=O)NC1=CC(=C(C=C1)Cl)N,35244,bmst000164,1
Isomeric,C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O,35254,bmst000165,1
Canonical,C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O,35254,bmst000165,1
Isomeric,C(C(=O)N)N(CC(=O)O)CC(=O)O,35264,bmst000166,1
Canonical,C(C(=O)N)N(CC(=O)O)CC(=O)O,35264,bmst000166,1
Isomeric,C(C(COP(=O)(O)O)O)O,35274,bmst000167,1
Canonical,C(C(COP(=O)(O)O)O)O,35274,bmst000167,1
Isomeric,C1CCN[C@@H](C1)C(=O)O,35284,bmst000168,1
Canonical,C1CCNC(C1)C(=O)O,35284,bmst000168,1
Isomeric,C(C(C(=O)O)N)O,35294,bmst000169,1
Canonical,C(C(C(=O)O)N)O,35294,bmst000169,1
Isomeric,C([C@H](C(=O)O)O)OP(=O)(O)O,35304,bmst000170,1
Canonical,C(C(C(=O)O)O)OP(=O)(O)O,35304,bmst000170,1
Isomeric,C(C(C=O)O)O,35314,bmst000171,1
Canonical,C(C(C=O)O)O,35314,bmst000171,1
Isomeric,C[C@H](C(=O)O)N,35324,bmst000172,1
Canonical,CC(C(=O)O)N,35324,bmst000172,1
Isomeric,C[N+](C)(C)CC(CC(=O)[O-])O,35334,bmst000173,1
Canonical,C[N+](C)(C)CC(CC(=O)[O-])O,35334,bmst000173,1
Isomeric,C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O,35344,bmst000174,1
Canonical,C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O,35344,bmst000174,1
Isomeric,C(CC(C(=O)O)N)CNC(=O)N,35354,bmst000175,1
Canonical,C(CC(C(=O)O)N)CNC(=O)N,35354,bmst000175,1
Isomeric,[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O,35364,bmst000177,1
Canonical,C1(C(C(OC(C1O)O)C(=O)O)O)O,35364,bmst000177,1
Isomeric,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)OP(=O)(O)O,35374,bmst000178,1
Canonical,C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O,35374,bmst000178,1
Isomeric,C([C@@H]1[C@H]([C@H](C(O1)O)O)O)OP(=O)(O)O,35384,bmst000180,1
Canonical,C(C1C(C(C(O1)O)O)O)OP(=O)(O)O,35384,bmst000180,1
Isomeric,[C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O,35394,bmst000182,1
Canonical,C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O,35394,bmst000182,1
Isomeric,C(C(C(C(C(=O)O)O)O)O)O,35404,bmst000183,1
Canonical,C(C(C(C(C(=O)O)O)O)O)O,35404,bmst000183,1
Isomeric,C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-],35414,bmst000184,1
Canonical,C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-],35414,bmst000184,1
Isomeric,C([C@@H]([C@@H]1C(=O)C(=C(O1)O)O)O)O,35424,bmst000185,1
Canonical,C(C(C1C(=O)C(=C(O1)O)O)O)O,35424,bmst000185,1
Isomeric,C(CC(C(=O)O)N)CN=C(N)N.C(CC(=O)O)C(C(=O)O)N,35434,bmst000186,1
Canonical,C(CC(C(=O)O)N)CN=C(N)N.C(CC(=O)O)C(C(=O)O)N,35434,bmst000186,1
Isomeric,C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN,35444,bmst000187,1
Canonical,C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN,35444,bmst000187,1
Isomeric,C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,35454,bmst000188,1
Canonical,C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N,35454,bmst000188,1
Isomeric,C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N,35464,bmst000189,1
Canonical,C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N,35464,bmst000189,1
Isomeric,C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O,35474,bmst000190,1
Canonical,C(C(C1C(C(C(=O)O1)O)O)O)O,35474,bmst000190,1
Isomeric,C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N,35484,bmst000191,1
Canonical,C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N,35484,bmst000191,1
Isomeric,C[C@@H](C(=O)O)O,35494,bmst000192,1
Canonical,CC(C(=O)O)O,35494,bmst000192,1
Isomeric,C(C[C@@H](C(=O)O)N)CN,35504,bmst000194,1
Canonical,C(CC(C(=O)O)N)CN,35504,bmst000194,1
Isomeric,C[Se]CC[C@@H](C(=O)O)N,35514,bmst000195,1
Canonical,C[Se]CCC(C(=O)O)N,35514,bmst000195,1
Isomeric,C(C(C(=O)O)O)(C(=O)O)O,35524,bmst000196,1
Canonical,C(C(C(=O)O)O)(C(=O)O)O,35524,bmst000196,1
Isomeric,CN(C)CC(=O)O,35534,bmst000197,1
Canonical,CN(C)CC(=O)O,35534,bmst000197,1
Isomeric,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,35544,bmst000198,1
Canonical,CC(=O)NC1C(C(C(OC1O)CO)O)O,35544,bmst000198,1
Isomeric,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O)O,35554,bmst000199,1
Canonical,CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O,35554,bmst000199,1
Isomeric,CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)O)O,35564,bmst000200,1
Canonical,CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)O)O,35564,bmst000200,1
Isomeric,CC(C(=O)O)NC(=O)C,35574,bmst000201,1
Canonical,CC(C(=O)O)NC(=O)C,35574,bmst000201,1
Isomeric,CC(=O)NC(CCC(=O)N)C(=O)O,35584,bmst000202,1
Canonical,CC(=O)NC(CCC(=O)N)C(=O)O,35584,bmst000202,1
Isomeric,CC(=O)N[C@@H](CCCN)C(=O)O,35594,bmst000203,1
Canonical,CC(=O)NC(CCCN)C(=O)O,35594,bmst000203,1
Isomeric,CC(=O)O,35604,bmst000204,1
Canonical,CC(=O)O,35604,bmst000204,1
Isomeric,CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,35614,bmst000206,1
Canonical,CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,35614,bmst000206,1
Isomeric,C1=CC=C(C=C1)C(N)P(=O)(O)O,35624,bmst000208,1
Canonical,C1=CC=C(C=C1)C(N)P(=O)(O)O,35624,bmst000208,1
Canonical,C1=CC(=CC=C1CC(=O)C(=O)O)O,35634,bmst000209,1
Canonical,C1=CC(=CC=C1C=O)O,35644,bmst000210,1
Canonical,C1=CC(=C(C=C1[N+](=O)[O-])O)O,35654,bmst000211,1
Canonical,C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O,35664,bmst000212,1
Isomeric,C1=CC(=CC=C1[N+](=O)[O-])O,35674,bmst000213,1
Canonical,C1=CC(=CC=C1[N+](=O)[O-])O,35674,bmst000213,1
Isomeric,CC(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O,35684,bmst000214,1
Canonical,CC(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O,35684,bmst000214,1
Canonical,CC(=O)C1=CC=CC=C1,35694,bmst000215,1
Canonical,CC(=O)OP(=O)(O)O,35704,bmst000216,1
Canonical,C1=CC=C(C=C1)C(=O)O,35714,bmst000217,1
Canonical,C1=CC=C(C=C1)C#N,35724,bmst000218,1
Canonical,C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O,35734,bmst000219,1
Canonical,C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,35744,bmst000220,1
Canonical,C[N+](C)(C)CCO,35754,bmst000221,1
Canonical,CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O,35764,bmst000222,1
Canonical,CC(C(=O)O)N,35774,bmst000223,1
Canonical,C(C(C(=O)O)N)C(=O)O,35784,bmst000224,1
Canonical,C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)O,35794,bmst000225,1
Canonical,C(C1C(C(C(O1)(CO)OP(=O)(O)O)O)O)OP(=O)(O)O,35804,bmst000226,1
Canonical,C(C(C=O)O)O,35814,bmst000227,1
Canonical,C(C(C(C(C=O)O)O)O)OP(=O)(O)O,35823,bmst000228,1
Isomeric,CN1C=NC2=C1C(=O)N(C(=O)N2C)C,35833,bmst000229,1
Canonical,CN1C=NC2=C1C(=O)N(C(=O)N2C)C,35833,bmst000229,1
Canonical,C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O,35843,bmst000230,1
Canonical,C1C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)(O)O)O,35853,bmst000231,1
Canonical,CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O,35863,bmst000232,1
Canonical,CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O,35873,bmst000233,1
Canonical,C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O,35883,bmst000234,1
Canonical,C1C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)O)O,35893,bmst000235,1
Isomeric,C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,35903,bmst000236,1
Canonical,C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O,35903,bmst000236,1
Isomeric,C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,35913,bmst000237,1
Canonical,C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O,35913,bmst000237,1
Isomeric,C1=CNC(=O)NC1=O,35923,bmst000238,1
Canonical,C1=CNC(=O)NC1=O,35923,bmst000238,1
Canonical,C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,35933,bmst000239,1
Isomeric,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O,35943,bmst000241,1
Canonical,CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O,35943,bmst000241,1
Canonical,CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO,35953,bmst000242,1
Isomeric,C1=C(NC(=O)N=C1)N,35963,bmst000243,1
Canonical,C1=C(NC(=O)N=C1)N,35963,bmst000243,1
Canonical,C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O,35973,bmst000244,1
Isomeric,C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O,35983,bmst000245,1
Canonical,C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O,35983,bmst000245,1
Isomeric,[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O,35993,bmst000246,1
Canonical,C1(C(C(OC(C1O)O)C(=O)O)O)O,35993,bmst000246,1
Isomeric,[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O,36003,bmst000247,1
Canonical,C1(C(C(OC(C1O)O)C(=O)O)O)O,36003,bmst000247,1
Isomeric,CC(C)[C@@H](C(=O)O)N,36013,bmst000248,1
Canonical,CC(C)C(C(=O)O)N,36013,bmst000248,1
Isomeric,C1=CC(=CC=C1C[C@@H](C(=O)O)N)O,36023,bmst000249,1
Canonical,C1=CC(=CC=C1CC(C(=O)O)N)O,36023,bmst000249,1
Isomeric,C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N,36033,bmst000250,1
Canonical,C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N,36033,bmst000250,1
Isomeric,C[C@H]([C@@H](C(=O)O)N)O,36043,bmst000251,1
Canonical,CC(C(C(=O)O)N)O,36043,bmst000251,1
Isomeric,C(C(C(CO)O)O)O,36053,bmst000252,1
Canonical,C(C(C(CO)O)O)O,36053,bmst000252,1
Isomeric,C([C@@H](C(=O)O)N)O,36063,bmst000253,1
Canonical,C(C(C(=O)O)N)O,36063,bmst000253,1
Isomeric,C1C[C@@H](NC1)C(=O)O,36073,bmst000254,1
Canonical,C1CC(NC1)C(=O)O,36073,bmst000254,1
Isomeric,C1=CC=C(C=C1)C[C@@H](C(=O)O)N,36083,bmst000255,1
Canonical,C1=CC=C(C=C1)CC(C(=O)O)N,36083,bmst000255,1
Isomeric,CSCC[C@@H](C(=O)O)N,36093,bmst000256,1
Canonical,CSCCC(C(=O)O)N,36093,bmst000256,1
Isomeric,C([C@@H](C(=O)O)O)C(=O)O,36103,bmst000257,1
Canonical,C(C(C(=O)O)O)C(=O)O,36103,bmst000257,1
Isomeric,C(CCN)C[C@@H](C(=O)O)N,36113,bmst000258,1
Canonical,C(CCN)CC(C(=O)O)N,36113,bmst000258,1
Isomeric,CC(C)C[C@@H](C(=O)O)N,36123,bmst000259,1
Canonical,CC(C)CC(C(=O)O)N,36123,bmst000259,1
Isomeric,CC[C@H](C)[C@@H](C(=O)O)N,36133,bmst000260,1
Canonical,CCC(C)C(C(=O)O)N,36133,bmst000260,1
Isomeric,C1=C(NC=N1)C[C@@H](C(=O)O)N,36143,bmst000261,1
Canonical,C1=C(NC=N1)CC(C(=O)O)N,36143,bmst000261,1
Isomeric,C(CC(=O)N)[C@@H](C(=O)O)N,36153,bmst000262,1
Canonical,C(CC(=O)N)C(C(=O)O)N,36153,bmst000262,1
Isomeric,C(CC(=O)O)C(C(=O)O)N,36163,bmst000263,1
Canonical,C(CC(=O)O)C(C(=O)O)N,36163,bmst000263,1
Isomeric,C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N,36173,bmst000264,1
Canonical,C(C(C(=O)O)N)SSCC(C(=O)O)N,36173,bmst000264,1
Isomeric,C([C@@H](C(=O)O)N)S,36183,bmst000265,1
Canonical,C(C(C(=O)O)N)S,36183,bmst000265,1
Isomeric,C[N+](C)(C)C[C@@H](CC(=O)[O-])O,36193,bmst000266,1
Canonical,C[N+](C)(C)CC(CC(=O)[O-])O,36193,bmst000266,1
Isomeric,C(CON=C(N)N)[C@@H](C(=O)O)N,36203,bmst000267,1
Canonical,C(CON=C(N)N)C(C(=O)O)N,36203,bmst000267,1
Isomeric,C([C@@H](C(=O)O)N)C(=O)O,36213,bmst000268,1
Canonical,C(C(C(=O)O)N)C(=O)O,36213,bmst000268,1
Isomeric,C([C@@H](C(=O)O)N)C(=O)N,36223,bmst000269,1
Canonical,C(C(C(=O)O)N)C(=O)N,36223,bmst000269,1
Isomeric,C(C[C@@H](C(=O)O)N)CN=C(N)N,36233,bmst000270,1
Canonical,C(CC(C(=O)O)N)CN=C(N)N,36233,bmst000270,1
Isomeric,C([C@@H](C([C@H](CO)O)O)O)O,36243,bmst000271,1
Canonical,C(C(C(C(CO)O)O)O)O,36243,bmst000271,1
Isomeric,C[C@@H](C(=O)O)N,36253,bmst000272,1
Canonical,CC(C(=O)O)N,36253,bmst000272,1
Canonical,C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,36263,bmst000273,1
Canonical,C1=CC(=CC=C1O)O,36273,bmst000274,1
Canonical,CO,36283,bmst000275,1
Isomeric,CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O,36293,bmst000276,1
Canonical,CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O,36293,bmst000276,1
Canonical,C1=CC(=CN=C1)C(=O)N,36303,bmst000277,1
Canonical,C1=C(NC(=O)NC1=O)C(=O)O,36313,bmst000278,1
Canonical,C(C(C(=O)C(=O)O)C(=O)O)C(=O)O,36323,bmst000279,1
Canonical,CC(C)(CO)C(C(=O)NCCC(=O)O)O,36333,bmst000280,1
Canonical,C1=CC=C(C=C1)O,36343,bmst000281,1
Canonical,CC1=NC=C(C(=C1O)CO)CO,36353,bmst000282,1
Canonical,CC(C(=O)O)O,36363,bmst000283,1
Canonical,C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CSCCC(C(=O)O)N)O)O,36373,bmst000284,1
Isomeric,C[S+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O,36383,bmst000285,1
Canonical,C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O,36383,bmst000285,1
Canonical,C1=CC=C(C(=C1)C(=O)O)O,36393,bmst000286,1
Canonical,C[Se]CCC(C(=O)O)N,36403,bmst000287,1
Canonical,CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO,36413,bmst000288,1
Canonical,C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O,36423,bmst000289,1
Canonical,C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O,36433,bmst000290,1
Canonical,C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O,36443,bmst000291,1
Canonical,C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,36453,bmst000292,1
Canonical,C1=C(NC=N1)C=CC(=O)O,36463,bmst000293,1
Isomeric,C(CCN=C(N)N)CN,36473,bmst000294,1
Canonical,C(CCN=C(N)N)CN,36473,bmst000294,1
Isomeric,C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O,36483,bmst000295,1
Canonical,C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O,36483,bmst000295,1
Isomeric,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O,36493,bmst000296,1
Canonical,C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O,36493,bmst000296,1
Isomeric,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O,36503,bmst000297,1
Canonical,C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O,36503,bmst000297,1
Isomeric,C(CC(=O)O)C(=O)C(=O)O,36513,bmst000298,1
Canonical,C(CC(=O)O)C(=O)C(=O)O,36513,bmst000298,1
Isomeric,C1=CC=C2C(=C1)C=CC=C2C(=O)O,36523,bmst000299,1
Canonical,C1=CC=C2C(=C1)C=CC=C2C(=O)O,36523,bmst000299,1
Isomeric,C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O,36533,bmst000300,1
Canonical,C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O,36533,bmst000300,1
Isomeric,C(CN)C(=O)O,36543,bmst000301,1
Canonical,C(CN)C(=O)O,36543,bmst000301,1
Isomeric,C[N+](C)(C)CC=O,36553,bmst000302,1
Canonical,C[N+](C)(C)CC=O,36553,bmst000302,1
Isomeric,C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2,36563,bmst000303,1
Canonical,C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2,36563,bmst000303,1
Isomeric,CC(=CC(=O)O)C(=O)O,36573,bmst000304,1
Canonical,CC(=CC(=O)O)C(=O)O,36573,bmst000304,1
Isomeric,CN(CC(=O)O)C(=NP(=O)(O)O)N,36583,bmst000305,1
Canonical,CN(CC(=O)O)C(=NP(=O)(O)O)N,36583,bmst000305,1
Isomeric,CN1CC(=O)N=C1N,36593,bmst000306,1
Canonical,CN1CC(=O)N=C1N,36593,bmst000306,1
Isomeric,C1(=O)NC(=O)NC(=O)N1,36603,bmst000307,1
Canonical,C1(=O)NC(=O)NC(=O)N1,36603,bmst000307,1
Isomeric,CCOC(=O)CC(=O)C(=O)OCC,36613,bmst000308,1
Canonical,CCOC(=O)CC(=O)C(=O)OCC,36613,bmst000308,1
Isomeric,C(C(=O)CO)O,36623,bmst000309,1
Canonical,C(C(=O)CO)O,36623,bmst000309,1
Isomeric,CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl,36633,bmst000310,1
Canonical,CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl,36633,bmst000310,1
Isomeric,C(=O)O,36643,bmst000311,1
Canonical,C(=O)O,36643,bmst000311,1
Isomeric,C([C@H]([C@@H]1[C@@H]([C@H](C(=O)O1)O)O)O)O,36653,bmst000312,1
Canonical,C(C(C1C(C(C(=O)O1)O)O)O)O,36653,bmst000312,1
Isomeric,C(C(CO)O)O,36663,bmst000313,1
Canonical,C(C(CO)O)O,36663,bmst000313,1
Isomeric,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)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O,36673,bmst000314,1
Canonical,C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)O)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O,36673,bmst000314,1
Isomeric,C(C(=O)O)O,36683,bmst000315,1
Canonical,C(C(=O)O)O,36683,bmst000315,1
Isomeric,C1=CC(=C(C=C1O)CC(=O)O)O,36693,bmst000316,1
Canonical,C1=CC(=C(C=C1O)CC(=O)O)O,36693,bmst000316,1
Isomeric,COC1=C(C=CC(=C1)CC(=O)O)O,36703,bmst000317,1
Canonical,COC1=C(C=CC(=C1)CC(=O)O)O,36703,bmst000317,1
Isomeric,C1=CC=C2C(=C1)C(=CN2)CC(=O)O,36713,bmst000318,1
Canonical,C1=CC=C2C(=C1)C(=CN2)CC(=O)O,36713,bmst000318,1
Isomeric,C(CS(=O)(=O)O)O,36723,bmst000319,1
Canonical,C(CS(=O)(=O)O)O,36723,bmst000319,1
Isomeric,C1=CN=CC=C1C(=O)O,36733,bmst000320,1
Canonical,C1=CN=CC=C1C(=O)O,36733,bmst000320,1
Isomeric,C=C(CC(=O)O)C(=O)O,36743,bmst000321,1
Canonical,C=C(CC(=O)O)C(=O)O,36743,bmst000321,1
Isomeric,C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)N)O)N,36753,bmst000322,1
Canonical,C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N,36753,bmst000322,1
Isomeric,C(=C\C(=O)O)\C(=O)O,36763,bmst000323,1
Canonical,C(=CC(=O)O)C(=O)O,36763,bmst000323,1
Isomeric,C(C(C(=O)O)O)C(=O)O,36773,bmst000324,1
Canonical,C(C(C(=O)O)O)C(=O)O,36773,bmst000324,1
Isomeric,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)O)O)O)O)O)O)O)O,36783,bmst000325,1
Canonical,C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O,36783,bmst000325,1
Isomeric,COC(=O)CCCN,36793,bmst000326,1
Canonical,COC(=O)CCCN,36793,bmst000326,1
Isomeric,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC)CO)O)O,36803,bmst000327,1
Canonical,CC(=O)NC1C(C(C(OC1OC)CO)O)O,36803,bmst000327,1
Isomeric,CC(C)C(=O)C(=O)O,36813,bmst000328,1
Canonical,CC(C)C(=O)C(=O)O,36813,bmst000328,1
Isomeric,C(=O)(C(=O)O)O,36823,bmst000329,1
Canonical,C(=O)(C(=O)O)O,36823,bmst000329,1
Isomeric,C1=CC=C(C=C1)CC(=O)O,36833,bmst000330,1
Canonical,C1=CC=C(C=C1)CC(=O)O,36833,bmst000330,1
Isomeric,C=C(C(=O)O)OP(=O)(O)[O-],36843,bmst000332,1
Canonical,C=C(C(=O)O)OP(=O)(O)[O-],36843,bmst000332,1
Isomeric,[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O,36853,bmst000333,1
Canonical,C1(C(C(OC(C1O)O)C(=O)O)O)O,36853,bmst000333,1
Isomeric,CCC(=O)O,36863,bmst000334,1
Canonical,CCC(=O)O,36863,bmst000334,1