1434
  Mrv0541 02231215292D          

 24 27  0  0  1  0            999 V2000
   14.7660   -9.2663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4807   -8.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7590  -10.0936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0583   -8.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7625   -8.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1954   -9.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0443  -10.5020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1884  -10.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3402   -9.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3331  -10.0831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0443  -11.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6183  -10.4915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3260  -11.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6149  -11.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9072  -10.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9072  -11.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1924  -10.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1924  -11.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743  -11.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7520  -10.9140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0372   -9.6712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3260  -10.9070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6112   -9.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4837   -8.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
 17 18  1  0  0  0  0
  3 20  1  6  0  0  0
  7 21  1  1  0  0  0
 10 22  1  6  0  0  0
 12 23  1  1  0  0  0
  2 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01434

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-16H,2-9H2,1H3/t13-,14+,15+,16-,18-/m0/s1

> <INCHI_KEY>
JRIZOGLBRPZBLQ-QXUSFIETSA-N

> <FORMULA>
C18H24O2

> <MOLECULAR_WEIGHT>
272.382

> <EXACT_MASS>
272.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.771284331492639e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
31.555029390558264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,3bR,9aR,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-dione

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
3.628903883333334

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.248876094871214

> <JCHEM_PKA_STRONGEST_BASIC>
-4.727366915285105

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
79.13239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01434

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
19-norandrostenedione

> <SYNONYMS>
delta,4-Estrene-3,17-dione; delta4-Estrene-3,17-dione

$$$$