10140
  -OEChem-11030914402D

 76 79  0     1  0  0  0  0  0999 V2000
    7.0628    0.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506   -3.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    0.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0317    3.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854    4.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.6339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.9348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.9348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.4348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.9348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -2.4416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -0.6301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.4348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.4832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.4763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4587   -1.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.3205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3433   -4.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -2.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.4905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1642    0.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    2.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532    3.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.8541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.5098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.4982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5997   -0.1248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.3522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -1.0425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -4.3332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -3.1591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.0201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -4.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -4.4770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.4109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.3955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.0652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.6852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.0652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    0.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.5089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.5059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.4465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.4369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.8202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -4.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    0.8752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -0.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.4393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -4.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.4788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.6507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.5645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    3.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7631    2.2205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3564    2.7528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2243    4.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
  1 63  1  0  0  0  0
 18  2  1  6  0  0  0
  2 66  1  0  0  0  0
 27  3  1  6  0  0  0
  3 70  1  0  0  0  0
  4 31  2  0  0  0  0
  5 33  1  0  0  0  0
  5 76  1  0  0  0  0
  6 33  2  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 73  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  1  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 34  1  6  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 35  1  1  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  6  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 25  1  1  0  0  0
 13 19  1  0  0  0  0
 13 23  1  0  0  0  0
 13 37  1  6  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 24  1  0  0  0  0
 16 41  1  1  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 26  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  6  0  0  0
 23 54  1  0  0  0  0
 24 27  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 27  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 30  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 31  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 32 33  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
10140

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
759

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAHgAQCAAADxThgAYCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACEBIAgCAEQAAEFgCQAAGY6PSPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_NAME>
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1

> <PUBCHEM_NIST_INCHIKEY>
RFDAIACWWDREDC-FRVQLJSFSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
465.309038

> <PUBCHEM_MOLECULAR_FORMULA>
C26H43NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
465.62272

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)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]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
465.309038

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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>
8145498

> <PUBCHEM_SUBSTANCE_VERSION>
7

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEBI

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEBI:17687

> <PUBCHEM_SUBSTANCE_SYNONYM>
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine
475-31-0
CHEBI:17687
Glycocholic acid
N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)glycine
N-[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycine
N-choloylglycine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
475-31-0

> <PUBCHEM_XREF_EXT_ID>
CHEBI:17687

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17687

> <PUBCHEM_CID_ASSOCIATIONS>
10140  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  6
10  35  5
11  36  6
12  25  5
13  37  6
16  41  5
18  2  6
23  29  6
27  3  6
8  22  5
9  34  6

$$$$