Mrv1909 09241922112D          

 31 34  0  0  1  0            999 V2000
    1.8035   -0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035    1.2211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3044    1.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884    0.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -0.2713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4101    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101   -1.5088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1245   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390    0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390   -1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044   -0.2713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3044    0.5535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101    0.1410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4101   -0.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188    0.9661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0188    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188    0.1410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0188   -0.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679   -1.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    0.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180    1.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035    2.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    2.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180    2.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101   -2.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325    1.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468    1.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325    0.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 19  1  1  0  0  0  0
 13 15  1  0  0  0  0
 13  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
  5  1  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 22  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  1  0  0  0
 15 16  1  6  0  0  0
 17 18  1  1  0  0  0
 19 20  1  6  0  0  0
 22 21  2  0  0  0  0
  6 23  1  1  0  0  0
  3 24  1  6  0  0  0
  3 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  8 28  1  6  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02813

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h6,9,13-14,18-20H,7-8,10-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1

> <INCHI_KEY>
GRLKBPPYPIEWDD-PEINSRQWSA-N

> <FORMULA>
C24H32O4

> <MOLECULAR_WEIGHT>
384.516

> <EXACT_MASS>
384.23005951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
43.12410144345981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
4.127147274000001

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.454020175583697

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.712015874624623

> <JCHEM_PKA_STRONGEST_BASIC>
-5.090420317331378

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
108.89869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02813

> <NAME>
1,2-dehydromedroxyprogesterone acetate (M-5)

> <UNII>
7R029K4C6F

$$$$