9051
  -OEChem-10051719133D

 51 54  0     1  0  0  0  0  0999 V2000
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    6.1355   -0.3409   -0.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2843    0.9325   -0.1412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0685    1.0921    0.7778 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7242   -0.2481    0.9648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3441   -0.0264   -0.7638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4664   -1.5089    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199    2.1260   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087   -1.4884    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522   -0.4415   -0.0202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5002    1.5001   -0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159    0.0005    1.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074    2.2322    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907    0.8422   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -1.5872    0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371   -0.7019   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124   -0.7998   -1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883    2.1094   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947   -1.7157   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    0.8545   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177   -0.3973   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8170   -2.1089   -0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117    0.6892   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    1.3800    1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947   -0.1457    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004   -0.4198   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823   -1.7176   -0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986   -2.3465    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007    2.8727   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348    2.6283    0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315   -1.5375    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359   -2.4225    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3783    1.9147   -0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995    1.7557   -1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369    0.0833    2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358    0.8986    1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -0.8546    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754    3.2299    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -2.5569    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628   -1.4136    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711   -0.0351   -1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -0.8933   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819   -1.7560   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    3.0124   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0644   -2.0986   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272   -2.4236    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970    1.7797   -0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602   -2.1399   -2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212   -2.7820   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 22  2  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
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  9 30  1  0  0  0  0
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 23 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00378

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1

> <INCHI_KEY>
JGMOKGBVKVMRFX-HQZYFCCVSA-N

> <FORMULA>
C21H28O2

> <MOLECULAR_WEIGHT>
312.4458

> <EXACT_MASS>
312.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.287879429317637e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
36.38795944407299

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bS,9aS,9bR,11aS)-1-acetyl-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.7866827440000006

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.40290244624836

> <JCHEM_PKA_STRONGEST_BASIC>
-4.772697382905662

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
93.8219

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$