Mrv0541 02241200502D          

 34 38  0  0  1  0            999 V2000
   21.0375   -3.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0457   -7.6593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5512   -6.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6167   -7.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0521   -9.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6262  -10.1397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1942   -9.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1846   -6.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4749   -8.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2861   -5.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5716   -5.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0005   -5.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0005   -4.2783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8209   -5.5214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5716   -4.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2861   -3.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2993   -6.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7812   -5.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8142   -6.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5584   -6.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7812   -4.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2626   -4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0562   -5.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0005   -3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8272   -4.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2741   -5.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0424   -6.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2673   -6.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3328   -8.0745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3359   -8.8995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6230   -9.3147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9070   -8.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9038   -8.0800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1878   -7.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 27  1  0  0  0  0
 29  2  1  1  0  0  0
  3 28  2  0  0  0  0
  4 29  1  0  0  0  0
  4 33  1  0  0  0  0
 30  5  1  6  0  0  0
 31  6  1  1  0  0  0
 32  7  1  6  0  0  0
  8 34  1  0  0  0  0
  9 34  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 24  1  1  0  0  0
 14 19  1  0  0  0  0
 14 23  1  0  0  0  0
 14 25  1  1  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  2  0  0  0  0
 21 22  1  0  0  0  0
 23 26  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET00579

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C(=O)CC[C@]34C)C1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O9/c1-24-10-8-15(26)20(33-23-19(30)17(28)18(29)21(34-23)22(31)32)14(24)4-3-11-12-5-6-16(27)25(12,2)9-7-13(11)24/h11-13,17-19,21,23,28-30H,3-10H2,1-2H3,(H,31,32)/t11?,12?,13?,17-,18-,19+,21-,23+,24+,25-/m0/s1

> <INCHI_KEY>
JIKFCHILHFFTSH-NRIFOQJISA-N

> <FORMULA>
C25H34O9

> <MOLECULAR_WEIGHT>
478.5321

> <EXACT_MASS>
478.220282686

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999690707865477

> <JCHEM_AVERAGE_POLARIZABILITY>
49.336535662454295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(9aR,11aS)-9a,11a-dimethyl-1,7-dioxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.429433100000002

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.21664878278241

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.499958354782695

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686828346713883

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
117.85559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00579

> <NAME>
4-Hydroxyandrostenedione glucuronide

$$$$