60198
  -OEChem-10051719273D

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   -5.2843   -0.5234    1.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    0.5812    0.4328 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6659    0.7138   -0.2354 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8566   -0.5751   -0.1741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1316   -0.6154    0.0083 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1322   -1.8776    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964   -1.8646   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   -0.5445   -0.6098 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0010    1.7622    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153    1.9230    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626   -0.3247    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025    1.1352    0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691   -0.4642   -1.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686    0.7250   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149    1.9653   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590   -0.4979   -2.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737   -1.7901   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4523    0.7249    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517   -1.7959    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170    3.0511   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873   -0.5314    0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471    0.3564    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8067    0.8642   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609   -0.7057    1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965   -2.0345    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785   -2.7363   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415   -1.9367   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023   -2.7775   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694    2.5760    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373    2.1753   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227    2.8461    0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694    1.8798    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3614    1.1998    2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1812    1.5865    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823   -1.3146   -2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703   -0.4581   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    0.4372   -1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5728   -0.3804   -2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9738   -2.7538   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072    1.6356    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00990

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1

> <INCHI_KEY>
BFYIZQONLCFLEV-DAELLWKTSA-N

> <FORMULA>
C20H24O2

> <MOLECULAR_WEIGHT>
296.4034

> <EXACT_MASS>
296.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
33.71960332076663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
3.8661477783333345

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.041593302107081

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
89.02689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$