132190533
  -OEChem-09132315563D

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    0.0070   -0.4320   -0.0164 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4753   -0.4339    0.5507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8119    0.8027    0.4899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2015    0.7466   -0.1512 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3114   -1.5732   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    1.8761    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    1.0093    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708   -0.6434    2.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5003    1.3133   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055   -1.5067    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4457   -0.1454   -0.0578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2235   -0.7164    1.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6233    0.0304   -1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.1739   -2.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3615    2.1548    1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933   -1.5407   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8432    0.0814    2.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9497   -1.7563    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330   -2.3017   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB18200

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC\C(=N/O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@](O)(CC[C@]12C)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C21H31NO2/c1-4-21(23)12-11-19(2)14(13-21)5-6-15-16-7-8-18(22-24)20(16,3)10-9-17(15)19/h1,14-17,23-24H,5-13H2,2-3H3/b22-18+/t14-,15-,16+,17-,19-,20+,21-/m1/s1

> <INCHI_KEY>
FFIBGVYTWNPLPN-BZLGYYABSA-N

> <FORMULA>
C21H31NO2

> <MOLECULAR_WEIGHT>
329.484

> <EXACT_MASS>
329.235479242

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9968092712104856

> <JCHEM_AVERAGE_POLARIZABILITY>
38.88556022590275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E,3aS,3bR,5aS,7S,9aS,9bS,11aS)-7-ethynyl-1-(hydroxyimino)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-ol

> <JCHEM_LOGP>
3.928616082333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.51315336343106

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.519097070393014

> <JCHEM_PKA_STRONGEST_BASIC>
2.0575223539739045

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
95.10039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1E,3aS,3bR,5aS,7S,9aS,9bS,11aS)-7-ethynyl-1-(hydroxyimino)-9a,11a-dimethyl-dodecahydro-2H-cyclopenta[a]phenanthren-7-ol

> <JCHEM_VEBER_RULE>
0

$$$$