Mrv1718008131817072D          

 31 34  0  0  0  0            999 V2000
    1.8129    1.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    0.8374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8932    1.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932    0.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    1.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860    0.4217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8109    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129    2.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    2.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860    1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860   -0.4115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3264    0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276    0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109   -0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264   -0.8272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0390    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390   -0.4115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3264   -1.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516   -0.8272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0390   -2.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516   -1.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   -0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   -2.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767   -1.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8932   -2.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264   -0.0020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390   -1.2366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860   -1.2366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516   -0.0020    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  2  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  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14583

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC(=C)[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O4/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/h12,18-21H,1,5-11H2,2-4H3/t18-,19+,20+,21-,22-,23-/m0/s1

> <INCHI_KEY>
CKFBRGLGTWAVLG-GOMYTPFNSA-N

> <FORMULA>
C23H30O4

> <MOLECULAR_WEIGHT>
370.489

> <EXACT_MASS>
370.214409446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.78926460374211

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
3.6375383133333345

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.326770973050806

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.46166679579882

> <JCHEM_PKA_STRONGEST_BASIC>
-4.725841469268334

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
102.95379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nestorone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14583

> <DRUG_GROUPS>
approved; experimental; investigational

> <GENERIC_NAME>
Segesterone acetate

> <SYNONYMS>
16-Methylene-17-alpha-acetoxy-19-nor-4-pregnene-3,20-dione; 17-Hydroxy-16-methylene-19-norpregn-4-ene-3,20-dione acetate; Elcometrine; Nestorone; Segesterone acetate

> <PRODUCTS>
Annovera

$$$$