3033968
  -OEChem-10051720513D

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    0.8002    0.3419    0.1579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4941    1.5249    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.6606    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468    0.4839   -0.4074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6056   -0.0717    0.2181 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8552   -2.1579   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235    0.6635   -1.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341   -2.0049   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004   -0.8376   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -2.0620   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878   -1.5382   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007    1.6178    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796    1.9406   -2.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4938    1.5962    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689   -0.9501    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399    0.0634    1.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700    0.2551    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315    0.1733    2.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -0.7471   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0036    2.4812    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3475   -3.0212   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0844   -3.0287   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8068   -2.9808   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06730

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@]2(O)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
SIGSPDASOTUPFS-XUDSTZEESA-N

> <FORMULA>
C21H26O2

> <MOLECULAR_WEIGHT>
310.4299

> <EXACT_MASS>
310.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.20384832070083e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
35.96169557864677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-1-hydroxy-1H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.455782405666666

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.231802607407875

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.083543560554844

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8868319681468224

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
92.98809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$