6914657
  -OEChem-10051722523D

 58 60  0     0  0  0  0  0  0999 V2000
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   -4.7296   -2.9076    0.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432    0.8860    0.9168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967   -2.1063   -0.9767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4744    2.6959   -1.3567 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -0.4631    0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -0.6474   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026   -0.0968    2.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7340   -1.7207    1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971    0.5776   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2183    1.1108    2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173   -1.8442   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835   -3.0873    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178    1.0183    1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104   -3.2364   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4170    0.7717   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106   -0.5123   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7781    1.8212   -0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911   -2.0357   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7651   -0.7463   -1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6324    1.5870   -1.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1260    0.3034   -2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0107   -0.7529   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1845   -0.5194    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9765    0.7131   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9410    1.0709    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7833    1.5522   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6725    2.2402    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4035    3.0110   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    0.3782    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871   -0.8153   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176   -1.5303   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006   -0.9523    2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727    0.1212    3.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170   -1.6766    2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -2.6146    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091    1.4569   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2277    0.4036   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6314    2.0064    1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646    1.3106    2.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -0.9437   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -1.9046   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -3.9816    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932   -3.0256    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -3.3175   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   -4.1472   -0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6347   -1.3373    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3989    2.8252   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1491   -1.7459   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9132    2.4041   -2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7911    0.1210   -3.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12731

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(NCCCCC1CCN(CC1)C(=O)C1=CC=CC=C1)\C=C\C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+

> <INCHI_KEY>
KPBNHDGDUADAGP-VAWYXSNFSA-N

> <FORMULA>
C24H29N3O2

> <MOLECULAR_WEIGHT>
391.515

> <EXACT_MASS>
391.225977186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
45.59836413720942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(pyridin-3-yl)prop-2-enamide

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.1593752016666676

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.58539906283496

> <JCHEM_PKA_STRONGEST_BASIC>
4.839445580085735

> <JCHEM_POLAR_SURFACE_AREA>
62.300000000000004

> <JCHEM_REFRACTIVITY>
116.71269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
daporinad

> <JCHEM_VEBER_RULE>
0

$$$$