Mrv0541 06131321242D          
 
 25 28  0  0  1  0            999 V2000
   14.3963   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3963  -10.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8252  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8252   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1107   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6818   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9673   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9673  -10.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6818  -11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2528  -11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2528  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9673  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6818  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5384  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8239  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8239  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5384  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0972  -12.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1107   -8.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5384  -13.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2528  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6818  -10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3963   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9673  -11.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3963  -11.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  2  0  0  0  0
 16 18  2  0  0  0  0
  5 19  2  0  0  0  0
 17 20  1  0  0  0  0
 10 21  1  1  0  0  0
  9 22  1  1  0  0  0
  1 23  1  1  0  0  0
  8 24  1  6  0  0  0
  2 25  1  6  0  0  0
M  END
> <DATABASE_ID>
DB08905

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,22H,3-10H2,1-2H3/t11-,12-,13-,18+,19-/m0/s1

> <INCHI_KEY>
OSVMTWJCGUFAOD-KZQROQTASA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.4079

> <EXACT_MASS>
302.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.006132582751012426

> <JCHEM_AVERAGE_POLARIZABILITY>
34.050020882060196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,3bR,9aR,9bS,11aS)-6-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-dione

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
3.4102933220000002

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.20968500948359

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6999437768507106

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
85.57489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08905

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Formestane

> <SYNONYMS>
4-hydroxy-4-androstene-3,17-dione; 4-Hydroxy-delta(4)-androstenedione; 4-hydroxy-Δ4-androstenedione; 4-hydroxyandrostenedione; 4-OH-A; 4-OHAD; Formestane; Formestano; Formestanum

> <PRODUCTS>
Lentaron

$$$$