92834
  -OEChem-10051719353D

 44 47  0     1  0  0  0  0  0999 V2000
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   -5.6738    0.0431   -0.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407   -0.6785   -0.2791 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5424   -0.7713    0.3316 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6860    0.5835    0.2029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2786    0.4697   -0.1336 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9383    1.7996   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720    1.8010    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    0.4558    0.4802 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9424   -1.8079   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845   -2.0582   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0395    0.2884   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504   -1.2052   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715   -2.1150    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -0.8872    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    0.6939    1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483    1.6251   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291    1.4817    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6660   -1.0205   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410    0.1658   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   -0.6098   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169   -0.7648    1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    0.3939   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652    1.8066   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    2.7281   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314    2.0300    1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368    2.6267   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243    0.5887    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765   -2.7160   -0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -2.0738    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853   -2.9355    0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -2.1191   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3742   -1.4163   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1152   -1.5524   -0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0763   -3.0284    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857    1.6012    1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    0.7448    2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954   -0.1450    2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160    1.6872   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1966    2.5747    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815    2.2937   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2214    1.5280    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203   -1.9909   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
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  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
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 19 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01434

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JRIZOGLBRPZBLQ-QXUSFIETSA-N/SDF?record_type=3d

> <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

$$$$