9818306
  -OEChem-02201913403D

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    2.9001   -0.7048   -0.2541 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3945   -0.8026   -0.0097 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6848    0.3326   -0.8085 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9706    0.3917   -0.0837 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8276    1.7642   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279   -1.7445    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    1.7213   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106   -1.0675    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -2.1511   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960    0.9118    1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326    0.2383   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542   -2.2356   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8501   -1.0706   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    1.2470   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452    0.0421   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5201    0.2404    0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0143    0.1094    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0519   -0.7763   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   -0.6834    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1542    0.4874   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068    1.6790   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915    2.7426   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368   -2.6796   -0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318   -1.9841    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9043    2.4813   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9138   -2.2727   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7734    0.1518    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13952

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(C)=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1

> <INCHI_KEY>
FHXBMXJMKMWVRG-SLHNCBLASA-N

> <FORMULA>
C20H26O3

> <MOLECULAR_WEIGHT>
314.4186

> <EXACT_MASS>
314.188194698

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.70264516548409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.656327624333334

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.37769223665565

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839971754433246

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
89.0562

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
menoring

> <JCHEM_VEBER_RULE>
0

$$$$