13765
  -OEChem-10051719363D

 53 56  0     1  0  0  0  0  0999 V2000
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    1.1123    0.7563    0.0851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3181    0.8904   -0.4457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0951   -0.4388   -0.1539 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2967   -0.2091    0.0732 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1464   -1.7140   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596    1.9418   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271   -1.6771   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676    1.3334    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399   -0.3233   -0.7188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0475    2.1039    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011   -0.2931   -2.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690   -0.7678    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992    2.1898   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1927    0.8805   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118   -1.5877   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159   -1.7283    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584    0.7824    0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   -0.4183    2.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8928   -0.5209    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207    0.5676    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    1.0515   -1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -0.5502    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543   -1.8916    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.5731   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    2.7039    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    2.4243   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921   -1.7251   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -2.5911   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917    1.6702   -0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282    1.7423    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620   -0.1201   -1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316    3.0311   -0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239    2.0398    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497    0.6010   -2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337   -1.1586   -2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303   -0.2576   -2.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -1.8620    1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -0.4035    2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317    2.4139   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993    3.0199    0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -2.4938   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2344   -1.5214   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1506   -0.2904   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01493

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h6,15-18,21H,3-5,7-13H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1

> <INCHI_KEY>
AOXRBFRFYPMWLR-XGXHKTLJSA-N

> <FORMULA>
C20H32O

> <MOLECULAR_WEIGHT>
288.4675

> <EXACT_MASS>
288.245315646

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.3815055707904824e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
35.942037261296136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
4.687947820000001

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.26909618244654077

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
88.4988

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$