Mrv1909 02072021332D          

 24 27  0  0  0  0            999 V2000
   -2.0599   -0.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599   -1.3469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3495   -1.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338   -1.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338   -0.5160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3495   -0.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -0.1056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7921   -0.5160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7921   -1.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -1.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078   -0.1056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5078    0.7152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7921    1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    0.9681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7756    0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871   -0.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5445    1.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078    1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078   -0.9365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921    0.3047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -0.9365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338    0.3047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756   -1.7574    0.0000 O   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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  4 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  1  0  0  0
 12 19  1  1  0  0  0
 11 20  1  6  0  0  0
  8 21  1  1  0  0  0
  7 22  1  6  0  0  0
  5 23  1  1  0  0  0
  2 24  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01455

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](O)CC3=CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,12-17,19-20H,3-10H2,1H3/t12-,13-,14+,15+,16-,17-,18-/m0/s1

> <INCHI_KEY>
VVUQRXPUVKXAIO-XFUVECHXSA-N

> <FORMULA>
C18H28O2

> <MOLECULAR_WEIGHT>
276.4137

> <EXACT_MASS>
276.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.6174974343774184e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
33.210168027715895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.4981302296666668

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377698803650205

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.22693865327216

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7654641939741446

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
81.00609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Ogen

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01455

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
19-Nor-5-androstenediol

$$$$