Mrv1652301121721402D          

 30 32  0  0  1  0            999 V2000
   -0.2217    3.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217    2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927    1.7922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2072    2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    3.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362    3.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362    2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    1.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927    0.9672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217    0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362    0.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217   -0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927   -0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217   -0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217   -1.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4927   -1.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217   -1.9203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362   -1.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362   -0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507   -0.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507   -1.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507   -2.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -3.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0796   -2.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0796   -1.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -1.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  1  0  0  0
 10 11  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 22  2  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002012

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC[C@H](NC(=O)C1=C(O)C(=NC2=CC=CC=C12)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H22N2O2.ClH/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18;/h3-16,20,28H,2H2,1H3,(H,27,29);1H/t20-;/m0./s1

> <INCHI_KEY>
BHCSUEHQURQVLD-BDQAORGHSA-N

> <FORMULA>
C25H23ClN2O2

> <MOLECULAR_WEIGHT>
418.92

> <EXACT_MASS>
418.1448057

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.48648796778973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide hydrochloride

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
6.248297734333334

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.515713643190228

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.034209261080731

> <JCHEM_PKA_STRONGEST_BASIC>
2.7280671718323735

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
114.25490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002012

> <NAME>
Talnetant hydrochloride

> <DRUG_DRUGBANK_ID>
DB06429

> <DRUG_NAME>
Talnetant

> <CAS_NUMBER>
204519-66-4

> <UNII>
C1ZIJ8F59E

$$$$