50905713
  -OEChem-10051722383D

 47 51  0     1  0  0  0  0  0999 V2000
   -4.7244   -0.5325    2.2931 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998    1.1370    1.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296    0.8424   -0.3396 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654   -0.4920   -1.6148 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612   -2.2833   -0.6512 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    0.6483    0.4452 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0232   -1.9962    1.2875 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526   -0.0582    2.0220 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902    0.3689   -2.0366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6518   -0.0324   -1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -1.2798   -1.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451   -1.7761   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281   -0.9542    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181    0.4273    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    0.2516   -3.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767    2.1992   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3487   -0.3437   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350   -3.0737   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.4252    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728   -1.2001   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3068    2.6180    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087    3.0930   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8018   -3.5422   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3823   -2.7190    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492   -1.0419    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312    3.9310    1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    4.4057   -1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991    4.8248    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -2.7255    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416    0.7287    1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064    1.3970   -1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -1.9766   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213   -1.2754   -2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    0.6181   -4.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    0.8507   -3.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356   -0.7797   -3.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919   -3.7320   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732    1.9342    1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    2.7900   -2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1780   -4.5497   -0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2117   -3.1075    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980    4.2567    2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3994    5.1029   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191   -2.6874   -1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394    5.8471    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5608   -3.5796   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629    1.5357    2.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
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  9 31  1  0  0  0  0
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 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11952

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](NC1=C2N=CNC2=NC=N1)C1=CC2=CC=CC(Cl)=C2C(=O)N1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1

> <INCHI_KEY>
SJVQHLPISAIATJ-ZDUSSCGKSA-N

> <FORMULA>
C22H17ClN6O

> <MOLECULAR_WEIGHT>
416.87

> <EXACT_MASS>
416.1152369

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
42.20050502348157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-chloro-2-phenyl-3-[(1S)-1-[(9H-purin-6-yl)amino]ethyl]-1,2-dihydroisoquinolin-1-one

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.6709151060000003

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.10158095439894

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.8624789737905

> <JCHEM_PKA_STRONGEST_BASIC>
3.9893334568703964

> <JCHEM_POLAR_SURFACE_AREA>
86.8

> <JCHEM_REFRACTIVITY>
118.52790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-chloro-2-phenyl-3-[(1S)-1-(9H-purin-6-ylamino)ethyl]isoquinolin-1-one

> <JCHEM_VEBER_RULE>
0

$$$$