396
  Mrv1718010251718022D          

 26 29  0  0  1  0            999 V2000
    6.5848    2.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.3978   -1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609    0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9128   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989    1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569   -2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1548   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1359    1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728   -0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411   -2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.9585   -1.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417   -0.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  6  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  1  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 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>
RJKFOVLPORLFTN-LEKSSAKUSA-N

> <FORMULA>
C21H30O2

> <MOLECULAR_WEIGHT>
314.4617

> <EXACT_MASS>
314.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.255973123562505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bS,9aR,9bS,11aS)-1-acetyl-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>
3.58

> <JCHEM_LOGP>
4.148604400666667

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.456978880047192

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.470330967760454

> <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

> <SECONDARY_ACCESSION_NUMBERS>
APRD00700

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Progesterone

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

> <PRODUCTS>
Act Progesterone Injection; Advanced Formula Progesto-Life; Auro-progesterone; Bijuva; Crinone; Endometrin; Estradiol and Progesterone; Estrogel Propak; Ferring Pharmaceuticals Inc.; Fluocinolone Acetonide 0.01% / Minoxidil 7% / Progesterone 0.1%; Gesterol In Oil-liq Im 50mg/ml; Inprosub; Minoxidil 5% / Progesterone 0.1% / Tretinoin 0.025%; Minoxidil 7% / Progesterone 0.1%; Minoxidil 7% / Progesterone 0.1% / Tretinoin 0.025%; P25 Progesterone Cream; P50 Progesterone Cream; P75 Lav Progesterone Cream; P75 Maxx with Retinol All Natural Progesterone 75 Cream; PMS-progesterone; PMS-progesterone Inj 50mg/ml USP; Prochieve; Progesterona; Progesterone; Progesterone Inj 50mg/ml USP; Progesterone Injection, USP; Progesto-Life; Progestrona; Prometrium; Reddy-progesterone; Teva-progesterone; Utrogestan

> <INTERNATIONAL_BRANDS>
Agolutin; Cyclogest; Gesterol; Gestone; Progestasert; Progestogel; Qi Ning; Relantan; Susten; Utrogestran; Utrovin; Vasclor

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