Mrv1718009151812582D          

 25 28  0  0  0  0            999 V2000
    2.6305    1.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -1.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557   -1.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936   -0.0647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5936    0.7602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8791   -0.4772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1647   -0.0647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5860   -0.4829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8791    1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647    0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    1.0116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3742   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -1.3365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8557    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927   -1.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -0.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936    1.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1515   -1.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644   -1.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327   -0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396   -1.3482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6635   -0.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532   -0.8028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362    0.2652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
 13  2  1  1  0  0  0
 22  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  6  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  1  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  6  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06257

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C=C2C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-17,20-22H,3-9H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
OEVZKEVBDIDVOI-YSZCXEEOSA-N

> <FORMULA>
C19H30O3

> <MOLECULAR_WEIGHT>
306.446

> <EXACT_MASS>
306.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.67189030761966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.6453200126666667

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.197076551682592

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20423342151933

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5535151804603536

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
86.91969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06257

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
HE-2200

> <SYNONYMS>
beta-Aet

$$$$