71203
  -OEChem-10061700303D

 44 48  0     1  0  0  0  0  0999 V2000
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    1.7874    1.8888   -0.2801 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6673   -0.8856   -0.2304 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030   -0.6263   -0.1520 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3644    0.5373   -0.7319 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3525   -0.4804    1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889    0.3319   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213   -1.9718   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066   -0.6283   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201    0.9199    1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158    1.9999    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    2.9255   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206    1.3330   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    2.7685   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -2.0854   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681    0.7104   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -0.6755   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079   -1.7943   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771    1.1997    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886   -1.5745    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6212    0.3037    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3783   -1.0634    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803    0.5161   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011   -1.2354    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768   -0.6442    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971   -2.7994    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068   -2.1748   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    0.3041   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154   -0.7038   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156    1.0075    2.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567    1.0815    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414    1.9470    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444    2.9781    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501    2.8964   -1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    3.9253   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504    3.2954   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984    3.2334    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.7612    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858   -2.7690   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3889   -1.7714   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    2.2664    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270   -2.6455    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303    0.6802    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2018   -1.7475    0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
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  3  7  1  0  0  0  0
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  3 17  1  0  0  0  0
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 22 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13793

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12N3CCC[C@@]1(CC)CC(=O)N1C4=CC=CC=C4C(CC3)=C21

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1

> <INCHI_KEY>
WYJAPUKIYAZSEM-MOPGFXCFSA-N

> <FORMULA>
C19H22N2O

> <MOLECULAR_WEIGHT>
294.398

> <EXACT_MASS>
294.173213336

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.66997704371887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-one

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
2.738451472666667

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.247365676457772

> <JCHEM_PKA_STRONGEST_BASIC>
6.298489287121361

> <JCHEM_POLAR_SURFACE_AREA>
25.240000000000002

> <JCHEM_REFRACTIVITY>
87.0502

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vinburnine

> <JCHEM_VEBER_RULE>
1

$$$$