Mrv1652310211605062D          

 26 29  0  0  1  0            999 V2000
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -1.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    0.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    0.4046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204   -0.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2955    1.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106    2.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1160    1.9590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4516    2.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009    1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13102

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](C1CC1)N1CC2=CC(=CC(Cl)=C2C1=O)C1=CC(=NO1)C(=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClN3O3/c1-10(11-4-5-11)23-9-13-6-12(7-14(20)17(13)19(23)25)16-8-15(21-26-16)18(24)22(2)3/h6-8,10-11H,4-5,9H2,1-3H3/t10-/m0/s1

> <INCHI_KEY>
MCPBSUCAISQZQK-JTQLQIEISA-N

> <FORMULA>
C19H20ClN3O3

> <MOLECULAR_WEIGHT>
373.84

> <EXACT_MASS>
373.1193192

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.96172052395916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{7-chloro-2-[(1S)-1-cyclopropylethyl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-N,N-dimethyl-1,2-oxazole-3-carboxamide

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
2.439277154

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.259744472073567

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4748781279555354

> <JCHEM_POLAR_SURFACE_AREA>
66.65

> <JCHEM_REFRACTIVITY>
99.60549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{7-chloro-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl}-N,N-dimethyl-1,2-oxazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13102

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AZD-8418

$$$$