Mrv0541 02241200512D          

 35 39  0  0  1  0            999 V2000
   21.7893   -3.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3031   -6.7818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8741   -6.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3095   -5.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8838   -4.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4516   -5.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4421   -7.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7324   -6.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7524   -4.2637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7524   -5.0887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0379   -5.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3235   -5.0887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5330   -4.0123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0379   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5330   -5.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3235   -4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0145   -4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0512   -6.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7524   -3.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5727   -5.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3103   -6.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5661   -6.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8081   -5.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7944   -6.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0261   -5.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0191   -6.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5903   -6.3665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5934   -5.5415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8805   -5.1264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1645   -5.5360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1613   -6.3610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4453   -6.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0553   -4.5442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8397   -5.9090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3461   -5.8437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  2 26  1  0  0  0  0
 27  2  1  6  0  0  0
  3 27  1  0  0  0  0
  3 31  1  0  0  0  0
 28  4  1  1  0  0  0
 29  5  1  6  0  0  0
 30  6  1  1  0  0  0
  7 32  1  0  0  0  0
  8 32  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 11 33  1  1  0  0  0
 10 34  1  6  0  0  0
 12 35  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET00600

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1

> <INCHI_KEY>
MUOHJTRCBBDUOW-FNUZHIFDSA-N

> <FORMULA>
C24H32O8

> <MOLECULAR_WEIGHT>
448.5061

> <EXACT_MASS>
448.209718

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998071540698167

> <JCHEM_AVERAGE_POLARIZABILITY>
47.291659276647124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.7977077730000004

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216821230699408

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3003535897009564

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8838739528848581

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
111.91649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00600

> <NAME>
Estradiol-17alpha 3-D-glucuronoside

$$$$