3035026
  -OEChem-11190915072D

 75 78  0     1  0  0  0  0  0999 V2000
    7.0628    0.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -4.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    0.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0317    3.7203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854    4.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.3573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -1.2114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -2.2114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.7114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -2.2114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -2.7183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -0.9067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.7114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.7599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.0438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3433   -4.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.7671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1642    0.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    0.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    2.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532    3.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0135   -3.0069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7587   -3.1061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8896   -1.8114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6654   -0.7826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5997   -0.4014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.6288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -1.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818   -4.5599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -3.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -4.3333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -2.1261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -4.7567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -4.7536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.6721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -0.2114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.4086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488   -0.2114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    0.6332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.7231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -1.0983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.7135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.7835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -2.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -4.3871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    0.5986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.1627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -0.3696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.2022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.3741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    1.8202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    2.8188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7631    1.9439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3564    2.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2243    4.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 63  1  0  0  0  0
 26  2  1  6  0  0  0
  2 71  1  0  0  0  0
  3 30  2  0  0  0  0
  4 32  1  0  0  0  0
  4 75  1  0  0  0  0
  5 32  2  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  6 72  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  1  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 33  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 34  1  1  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  6  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  1  0  0  0
 12 18  1  0  0  0  0
 12 22  1  0  0  0  0
 12 36  1  6  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 15 40  1  1  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 25  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  6  0  0  0
 22 54  1  0  0  0  0
 23 26  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 26  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 29  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 30  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 31 32  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
3035026

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
727

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAHgAQCAAADxThgAYCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACEBIAgCAEQAAEFgCQAAGYyPCPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1

> <PUBCHEM_NIST_INCHIKEY>
WVULKSPCQVQLCU-BUXLTGKBSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
449.314123

> <PUBCHEM_MOLECULAR_FORMULA>
C26H43NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
449.62332

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
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

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
449.314123

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_SUBSTANCE_ID>
17425128

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEBI

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEBI:27471

> <PUBCHEM_SUBSTANCE_SYNONYM>
CHEBI:27471
Glycodeoxycholate
N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)glycine
deoxycholic acid glycine conjugate
deoxycholylglycine
glycodeoxycholic acid
glycodesoxycholic acid

> <PUBCHEM_XREF_EXT_ID>
CHEBI:27471

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ebi.ac.uk/chebi/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27471

> <PUBCHEM_CID_ASSOCIATIONS>
3035026  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  6
10  35  6
11  24  5
12  36  6
15  40  5
26  2  6
22  28  6
7  21  5
8  33  6
9  34  5

$$$$