11109055
  -OEChem-10071915553D

 51 54  0     1  0  0  0  0  0999 V2000
    4.6644    0.0427   -1.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263   -1.1113   -0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -0.4415   -0.1778 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6936   -0.4171    0.3659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6115    0.7866    0.3291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0103    0.7045   -0.2885 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3243    0.9470   -0.0627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7488   -0.5807    0.1393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5299   -1.7853    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852    2.1096   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913   -1.7702   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336    2.1491    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356   -1.5513   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210    1.8178   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160    1.0562    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160   -0.6111    1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1015   -0.2701   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352   -1.4592    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3224    1.2282   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -0.0926   -0.3083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9837   -0.7514    1.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -0.3332   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050    0.7453    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699    0.6800   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664    1.0033   -1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158   -2.0553    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116   -2.5916   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4588    2.9494    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665    2.2660   -1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068   -1.7310   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4805   -2.7130   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    3.0808    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    2.1833    1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013   -1.5276   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808   -2.5336    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586    2.7492   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193    2.0402    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022    2.0091   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508    1.0766    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210   -0.5093    2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875    0.1110    2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666   -1.6107    2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -1.6833    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528   -2.2360   -0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4433    1.4812   -1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1921    1.5460   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6613   -0.0456    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535   -0.8089    2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797    0.0633    2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425   -1.6751    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0649    0.9055   -1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 51  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
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 12 33  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 19  1  0  0  0  0
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 14 37  1  0  0  0  0
 15 20  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02831

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QGXBDMJGAMFCBF-OFLQVFCSSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2CC(O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12?,13?,14-,15-,16-,18-,19-/m0/s1

> <INCHI_KEY>
QGXBDMJGAMFCBF-OFLQVFCSSA-N

> <FORMULA>
C19H30O2

> <MOLECULAR_WEIGHT>
290.447

> <EXACT_MASS>
290.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
34.70223807599956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,3bR,9aS,9bS,11aS)-7-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-one

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.7672845366666667

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296396321120497

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569559187002107

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
83.8089

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
1

$$$$