Mrv0541 02241200512D          

 33 34  0  0  1  0            999 V2000
   18.4775  -10.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0485  -10.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4775  -13.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9064  -12.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0485  -12.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9064   -9.9784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6209  -11.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6195   -5.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9050   -4.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9050   -3.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3341   -4.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6195   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3341   -3.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2070   -5.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0320   -5.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4775  -12.4535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1920  -12.0410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7630  -12.0410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0485   -5.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1920  -11.2159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0485   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7630  -11.2159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0485   -5.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9064  -10.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7630   -6.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0485   -9.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3341   -9.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4775   -5.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7630   -7.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3341   -8.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0485   -8.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6195   -8.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 22  1  0  0  0  0
 22  2  1  6  0  0  0
  2 26  1  0  0  0  0
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  7 24  2  0  0  0  0
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  9 10  1  0  0  0  0
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 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
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 19 23  2  0  0  0  0
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 23 25  1  0  0  0  0
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 27 30  2  0  0  0  0
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 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00594

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC\C=C(\C)/C=C/C=C(/C)\C=C\C2=C(C)CCCC2(C)C)O[C@H](C(O)=O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O7/c1-16(11-12-19-18(3)10-7-14-26(19,4)5)8-6-9-17(2)13-15-32-25-22(29)20(27)21(28)23(33-25)24(30)31/h6,8-9,11-13,20-23,25,27-29H,7,10,14-15H2,1-5H3,(H,30,31)/b9-6+,12-11+,16-8-,17-13-/t20-,21-,22+,23-,25+/m0/s1

> <INCHI_KEY>
IYHVRAMISWFIRU-GMBUFXMQSA-N

> <FORMULA>
C26H38O7

> <MOLECULAR_WEIGHT>
462.5757

> <EXACT_MASS>
462.26175357

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996228821972116

> <JCHEM_AVERAGE_POLARIZABILITY>
51.70941352833089

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.2435320653333344

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227564433624972

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5842401096475314

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6864999076877525

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
130.20409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00594

> <NAME>
Retinyl beta-glucuronide

$$$$