Mrv0541 02231219572D          

 25 28  0  0  1  0            999 V2000
   10.4746   -7.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4746   -8.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7601   -7.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7601   -9.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0457   -7.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0457   -8.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9036   -7.8095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9036   -8.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1890   -7.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1890   -9.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6182   -6.5720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6182   -7.3970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9036   -6.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892   -6.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3329   -6.1493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0555   -6.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0461   -7.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5987   -5.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5987   -8.1381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8995   -7.0474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4737   -8.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0741   -5.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7733   -5.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1373   -5.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0741   -5.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 10  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
 13 11  1  0  0  0  0
  7 12  1  0  0  0  0
 14 13  2  0  0  0  0
  9  7  1  0  0  0  0
  9 14  1  0  0  0  0
 15 11  1  0  0  0  0
 12 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
  6  5  1  0  0  0  0
 11 18  1  1  0  0  0
 12 19  1  6  0  0  0
  7 20  1  1  0  0  0
  6 21  2  0  0  0  0
 15 22  1  6  0  0  0
 15 23  1  1  0  0  0
 18 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06870

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@](O)(CC)[C@@]1(CC)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h9,11,13,18-19,23H,3-8,10,12H2,1-2H3/t18-,19+,20+,21+/m1/s1

> <INCHI_KEY>
OXHNQTSIKGHVBH-ANULTFPQSA-N

> <FORMULA>
C21H28O2

> <MOLECULAR_WEIGHT>
312.4458

> <EXACT_MASS>
312.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.173729141663905e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
37.03423882664359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bS,11aS)-1,11a-diethyl-1-hydroxy-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.5018849433333337

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.39934668786004

> <JCHEM_PKA_STRONGEST_BASIC>
-0.14423085676789701

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
95.41789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06870

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tetrahydrogestrinone

$$$$