396
  Mrv0541 02231214392D          

 26 29  0  0  1  0            999 V2000
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    1.6499   -2.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989   -0.3718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0989    0.4532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3846   -0.7843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6700   -0.3718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9194   -0.7899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8795    0.7046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3846    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700    0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8795   -0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9430    1.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687   -1.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  8  1  0  0  0  0
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 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00396

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1

> <INCHI_KEY>
InChIKey=RJKFOVLPORLFTN-LEKSSAKUSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.14837208693534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
314.224580204

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H30O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
4.148604400666667

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MASS>
314.4617

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.56485432524616

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.916312523139567

> <JCHEM_PKA_STRONGEST_BASIC>
-4.816188745344462

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
92.7053

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
progesterone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00396

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Progesterone

> <SYNONYMS>
(S)-4-Pregnene-3,20-dione; (S)-Progesterone; 17α-progesterone; Corpus Luteum Hormone; Lutogynon; Pregn-4-ene-3,20-dione; Progesteron; Progesterona; Progestérone; Progesterone; Progesteronum

> <BRANDS>
Agolutin; Crinone; Cyclogest; Endometrin; Gestone; Prochieve; Progestasert; Progestogel; Prometrium; Qi Ning; Relantan; Susten; Utrogestan; Utrogestran; Utrovin; Vasclor

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