Mrv1652310211602442D          

 33 37  0  0  0  0            999 V2000
    2.9272    3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728    3.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097    4.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    5.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    4.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815    3.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447    3.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3319    2.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9942    3.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3406    1.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9594    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7963    0.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144    0.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956    0.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5586    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    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    0.6979    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
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438    2.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1095    5.8219    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 17 32  1  0  0  0  0
  5 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12854

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)NC1=NC2=CC(=CC=C2N1)C1(O)N(C(=O)C2=CC=CC=C12)C1=CC(Cl)=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C24H19ClN4O4/c1-13-7-9-15(25)12-20(13)29-21(30)16-5-3-4-6-17(16)24(29,32)14-8-10-18-19(11-14)27-22(26-18)28-23(31)33-2/h3-12,32H,1-2H3,(H2,26,27,28,31)

> <INCHI_KEY>
MMNNTJYFHUDSKL-UHFFFAOYSA-N

> <FORMULA>
C24H19ClN4O4

> <MOLECULAR_WEIGHT>
462.89

> <EXACT_MASS>
462.1094828

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
47.51043812154235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-{5-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl]-1H-1,3-benzodiazol-2-yl}carbamate

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
5.219955894333335

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.345909456270322

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.63837955604181

> <JCHEM_PKA_STRONGEST_BASIC>
4.15172005001538

> <JCHEM_POLAR_SURFACE_AREA>
107.55000000000001

> <JCHEM_REFRACTIVITY>
123.72850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-{5-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-1,3-benzodiazol-2-yl}carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12854

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BMS-908662

$$$$