Mrv1909 03302016252D          

 35 38  0  0  0  0            999 V2000
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   -3.2502   -0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357   -1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067   -1.7774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8212   -0.5399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1067    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067   -0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067   -0.1274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1067   -0.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3923    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -0.1274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3221    0.6975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3221    1.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -0.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    1.7774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1067    0.9524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8212    1.3649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502   -1.3650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9646   -1.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -1.3650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3221   -1.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -1.3650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501    3.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    1.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3922   -3.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 23  1  0  0  0  0
 16  7  1  0  0  0  0
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 15  8  1  0  0  0  0
 11  6  1  0  0  0  0
  5 11  1  0  0  0  0
 11 13  1  0  0  0  0
 13 27  1  0  0  0  0
 29  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  9  8  1  0  0  0  0
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 29  3  1  0  0  0  0
 29  4  1  0  0  0  0
  2  1  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
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 23 22  1  0  0  0  0
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 23 24  1  6  0  0  0
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 31 32  2  0  0  0  0
  4 34  1  6  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05990

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](CC)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1

> <INCHI_KEY>
ZXERDUOLZKYMJM-ZWECCWDJSA-N

> <FORMULA>
C26H44O4

> <MOLECULAR_WEIGHT>
420.6252

> <EXACT_MASS>
420.323959896

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.43332692340287493

> <JCHEM_AVERAGE_POLARIZABILITY>
49.74194331851824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-[(1R,3aS,3bS,4R,5R,5aS,7R,9aS,9bS,11aR)-5-ethyl-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
4.522847015000002

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.30093208772296

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.595951216034423

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15902971015680634

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
118.34639999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ecdca

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05990

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Obeticholic acid

> <SYNONYMS>
(3α,5β,6α,7α)-6-ethyl-3,7-dihydroxycholan-24-oic acid; 6-alpha-ethylchenodeoxycholic acid; 6-ECDCA; 6-Ethyl-CDCA; 6-ethylchenodeoxycholic acid; 6alpha-Ethyl-chenodeoxycholic acid; 6α-ethylchenodeoxycholic acid; Obeticholic acid

> <PRODUCTS>
Ocaliva

> <INTERNATIONAL_BRANDS>
Ocaliva

$$$$