Mrv1718008151817232D          

 32 35  0  0  0  0            999 V2000
    1.8128    1.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796    1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    0.8373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8931    1.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931    0.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    1.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860    0.4216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8108    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128    2.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    2.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860    1.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860   -0.4114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3263    0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275    0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108   -0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263   -0.8271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0389    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389   -0.4114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3263   -1.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516   -0.8271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0389   -2.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516   -1.6583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4639   -0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639   -2.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766   -1.6583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8931   -2.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263   -0.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389   -1.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860   -1.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516   -0.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -1.2471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  1  1  6  0  0  0
  3  6  1  1  0  0  0
  7  3  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  1  0  0  0
 12  7  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  6  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  1  0  0  0
 18 17  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  6  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 31  1  1  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 22 32  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET02129

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O4/c1-13-11-21-20-7-5-16-12-17(26)6-8-18(16)19(20)9-10-22(21,4)23(13,14(2)24)27-15(3)25/h16-21,26H,1,5-12H2,2-4H3/t16-,17+,18-,19+,20+,21-,22-,23-/m0/s1

> <INCHI_KEY>
IPAZNHSEEFSYSF-SBOLZLDZSA-N

> <FORMULA>
C23H34O4

> <MOLECULAR_WEIGHT>
374.521

> <EXACT_MASS>
374.245709575

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
43.09789166159045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,5aS,7R,9aS,9bR,11aS)-1-acetyl-7-hydroxy-11a-methyl-2-methylidene-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl acetate

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.475871846666667

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.30946884964998

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.538927903823215

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3512373568770335

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
103.15519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aS,3bR,5aS,7R,9aS,9bR,11aS)-1-acetyl-7-hydroxy-11a-methyl-2-methylidene-tetradecahydrocyclopenta[a]phenanthren-1-yl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02129

> <NAME>
3α, 5α-tetrahydrosegesterone acetate

> <UNII>
VL99V496ZB

$$$$