Mrv1652310201623042D          

 30 34  0  0  1  0            999 V2000
    6.1368   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4223   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079  -10.3125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   -3.8701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   -5.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
  9 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 22 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11952

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB11952

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Duvelisib

> <SYNONYMS>
Duvelisib

> <PRODUCTS>
Copiktra

$$$$