6238
  -OEChem-07201817053D

 54 57  0     1  0  0  0  0  0999 V2000
   -3.4372   -0.2001   -1.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3533   -0.1867    0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128   -0.2803   -1.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622   -0.2279    0.1834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2919    0.9592   -0.2903 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1132    0.9587    0.3240 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8374   -0.3672   -0.0667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4937    0.1272   -0.5273 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3121   -0.4461    0.4881 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4661   -1.5200   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0262   -1.6152    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896    2.1718   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117    1.6596   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329    2.1648   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3685   -0.2655    1.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581    0.8502    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367    2.1449    0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0216   -1.6598   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434   -0.6307    2.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824   -0.6196    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5349   -1.6393   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998    0.8898   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958   -0.3443   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0159   -1.9235   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1555    0.8817   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    1.0283    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206   -0.3495   -1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261   -1.5743   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254   -2.3999    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4296   -2.5103   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219    3.0089   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1267    2.5272    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    1.9624    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829    2.1315   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4407    3.0981    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929    2.1718   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9446   -1.1514    2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274   -0.3143    2.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066    0.6110    2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    2.2827    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925    3.0069    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   -1.6744   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -2.6040    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676   -1.6159    2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -0.5478    2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7411    0.1199    2.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992    0.2104   -2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9636   -2.4639   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437   -1.7605    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    1.8268   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB14570

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

> <INCHI_KEY>
DBPWSSGDRRHUNT-CEGNMAFCSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.4611

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.895190581319426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.4011792776666674

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.18992312724681

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.699664176545944

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8049652826185154

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
94.10529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxyprogesterone

> <JCHEM_VEBER_RULE>
0

$$$$