10246085
  -OEChem-01161813423D

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    3.3064   -0.6072   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684    1.8281    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7589    1.8399    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815   -0.7102   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621    0.4996    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5610    0.4323    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6780    2.6220    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1751   -2.7374   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13958

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@H](OC(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3C[C@@H](C)[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-12-10-14-11-15(23)4-5-16(14)17-8-9-21(3)18(20(12)17)6-7-19(21)24-13(2)22/h11-12,16-20H,4-10H2,1-3H3/t12-,16+,17-,18+,19+,20-,21+/m1/s1

> <INCHI_KEY>
IVCRCPJOLWECJU-XQVQQVTHSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.468

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.59297934267988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,4R,9aR,9bS,11aS)-4,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.7935206843333336

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.337530072321876

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7467229035238665

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
93.6548

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trestolone acetate

> <JCHEM_VEBER_RULE>
0

$$$$