EQI
  Mrv0541 02231216012D          

 22 25  0  0  0  0            999 V2000
    2.7176    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    0.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933    0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251   -0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373   -0.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418    1.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297    1.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812   -0.1175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0627    0.3680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3430   -0.4079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8112   -1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -0.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141    0.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676   -0.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297    0.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740   -1.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -0.5639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    0.9349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  6  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  6  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02187

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1

> <INCHI_KEY>
WKRLQDKEXYKHJB-HFTRVMKXSA-N

> <FORMULA>
C18H20O2

> <MOLECULAR_WEIGHT>
268.3502

> <EXACT_MASS>
268.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003838551100863138

> <JCHEM_AVERAGE_POLARIZABILITY>
30.52244300147287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,9bS,11aS)-7-hydroxy-11a-methyl-1H,2H,3H,3aH,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.9034495526666664

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.414162404132698

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9666585325412616

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
79.93239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02187

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01355

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Equilin

> <SYNONYMS>
1,3,5,7-Estratetraen-3-ol-17-one; 7-Dehydroestrone; Dihydroequilenin; Equilin

$$$$