Mrv1652310211601532D          

 29 31  0  0  0  0            999 V2000
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   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 24 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12731

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB12731

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Daporinad

> <SYNONYMS>
Daporinad

$$$$