Mrv0541 02241200512D          

 37 41  0  0  1  0            999 V2000
   21.6239   -3.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1377   -6.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4281   -5.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7056   -7.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2799   -6.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2862   -5.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0054   -3.8815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4344   -3.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1580   -5.0842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8725   -5.4966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4073   -5.5022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5870   -5.0842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5870   -4.2592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4006   -6.3616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1580   -4.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8725   -3.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8857   -6.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3675   -5.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1448   -6.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3675   -4.0078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6426   -5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8490   -4.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6290   -6.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4136   -4.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5870   -3.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8606   -5.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8537   -6.3676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4248   -6.3621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7088   -6.7718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9959   -6.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7152   -5.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9991   -5.5316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7183   -4.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2015   -5.9435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8774   -4.6464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6611   -5.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4033   -7.0628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  1  0  0  0
 27  2  1  6  0  0  0
 28  2  1  6  0  0  0
  3 28  1  0  0  0  0
  3 31  1  0  0  0  0
 29  4  1  6  0  0  0
  5 30  1  0  0  0  0
 32  6  1  6  0  0  0
  7 33  1  0  0  0  0
  8 33  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 34  1  6  0  0  0
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 10 35  1  1  0  0  0
 11 14  1  0  0  0  0
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 11 24  1  1  0  0  0
 12 13  1  0  0  0  0
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 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 13 25  1  1  0  0  0
 14 19  1  0  0  0  0
 14 23  1  0  0  0  0
 14 37  1  6  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00593

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H40O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,17-,18?,19-,20+,21?,23-,24-,25-/m0/s1

> <INCHI_KEY>
GYNWSIBKBBWJJW-YMRFBRODSA-N

> <FORMULA>
C25H40O8

> <MOLECULAR_WEIGHT>
468.5803

> <EXACT_MASS>
468.272318256

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997134723112404

> <JCHEM_AVERAGE_POLARIZABILITY>
51.1535836671474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.753195723333332

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227618832093915

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4672635320811467

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8837467759708947

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
116.91189999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00593

> <NAME>
3-alpha-Androstanediol glucuronide

$$$$