1431
  Mrv0541 02231215292D          

 26 29  0  0  1  0            999 V2000
    5.9104    1.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833    0.5700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3833   -0.2550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6689   -0.6675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9544   -0.2550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1640    0.8214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6689    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640   -0.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544    0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6455    0.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036   -0.6731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6821   -1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412   -1.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -1.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323    1.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389   -0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570   -0.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -1.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5854    0.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2537    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532   -0.9113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430   -0.9931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    0.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -0.0133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  1  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  6  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 26  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01431

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
ATXHVCQZZJYMCF-XUDSTZEESA-N

> <FORMULA>
C21H32O

> <MOLECULAR_WEIGHT>
300.4782

> <EXACT_MASS>
300.245315646

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.713747038726962e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
37.18275719479814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
4.828528498666667

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.17303499701586306

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
93.1439

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01431

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Allylestrenol

> <SYNONYMS>
17α-allylestr-4-en-17β-ol; 3-deketo-17α-allyl-19-nortestosterone; Alilestrenol; Allilestrenolo; Allyl estrenol; Allylestrenol; Allylestrenolum; Allyloestrenol

> <INTERNATIONAL_BRANDS>
Gestanin; Gestanol; Gestanon; Gestin; Gestrenol; Maintaine; Orageston; Perselin; Profar; Turinal

$$$$