Mrv0541 02241200512D          

 38 42  0  0  1  0            999 V2000
   18.6086   -3.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3028   -6.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7888   -3.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8738   -6.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3092   -5.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8835   -4.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4513   -5.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4418   -7.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7321   -6.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3231   -5.0771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5723   -5.4952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0375   -5.4896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7520   -5.0771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5657   -6.3545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7520   -4.2521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3231   -4.2521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0508   -6.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0375   -3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3099   -6.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8077   -5.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5326   -5.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940   -6.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5787   -4.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5326   -4.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0257   -5.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0188   -6.3605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0140   -4.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7520   -3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5900   -6.3550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5931   -5.5300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8802   -5.1147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1610   -6.3494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1642   -5.5244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4450   -6.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0332   -4.5511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7619   -5.8848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3457   -5.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5620   -7.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29  2  1  6  0  0  0
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  4 32  1  0  0  0  0
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 32 33  1  0  0  0  0
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 14 38  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET00601

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O9/c1-24-8-7-12(33-23-20(30)18(28)19(29)21(34-23)22(31)32)9-11(24)3-4-13-14-5-6-16(27)25(14,2)10-15(26)17(13)24/h11-15,17-21,23,26,28-30H,3-10H2,1-2H3,(H,31,32)/t11-,12+,13-,14-,15-,17+,18-,19-,20+,21-,23+,24-,25-/m0/s1

> <INCHI_KEY>
BRPLOVMHAFXVOQ-HUMIJZDLSA-N

> <FORMULA>
C25H38O9

> <MOLECULAR_WEIGHT>
482.5638

> <EXACT_MASS>
482.251582814

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997135309038393

> <JCHEM_AVERAGE_POLARIZABILITY>
50.35318284081292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3aS,3bS,5aS,7R,9aS,9bS,10S,11aS)-10-hydroxy-9a,11a-dimethyl-1-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
1.007958631999999

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.226673624590276

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.467244188414018

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8471749998294396

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
117.68209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00601

> <NAME>
11-beta-Hydroxyandrosterone-3-glucuronide

$$$$