Mrv1652310211601232D          

 35 39  0  0  1  0            999 V2000
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   -2.6619   -0.8007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -2.0202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  7  6  1  1  0  0  0
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  8  9  2  0  0  0  0
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 11 14  1  0  0  0  0
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 23 25  1  0  0  0  0
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 30 31  1  0  0  0  0
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 33 34  3  0  0  0  0
  7 35  1  6  0  0  0
M  END
> <DATABASE_ID>
DB12640

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=NC=C1[C@@](O)(C1=CC=C(Cl)C=C1)C1=CC=C2N(C)C(=O)C=C(C3=CC=CC(=C3)C#C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H22ClN3O2/c1-4-19-6-5-7-20(14-19)24-16-28(34)33(3)26-13-10-22(15-25(24)26)29(35,27-17-31-18-32(27)2)21-8-11-23(30)12-9-21/h1,5-18,35H,2-3H3/t29-/m1/s1

> <INCHI_KEY>
JAHDAIPFBPPQHQ-GDLZYMKVSA-N

> <FORMULA>
C29H22ClN3O2

> <MOLECULAR_WEIGHT>
479.96

> <EXACT_MASS>
479.1400547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
51.19002964980607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(R)-(4-chlorophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-4-(3-ethynylphenyl)-1-methyl-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
4.339626372333335

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.217375847129375

> <JCHEM_PKA_STRONGEST_BASIC>
6.187308201539608

> <JCHEM_POLAR_SURFACE_AREA>
58.36

> <JCHEM_REFRACTIVITY>
146.9074

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(R)-(4-chlorophenyl)(hydroxy)(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12640

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CP-609754

$$$$