56931136
  -OEChem-10051722543D

 52 56  0     1  0  0  0  0  0999 V2000
   -4.2261   -4.3495    1.7610 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    0.3719    2.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8398    0.8740   -2.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5222    0.2012   -0.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5999   -1.2717    0.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882    0.0590   -0.2257 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864    0.9398   -0.5060 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293   -0.7498    0.7869 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882    0.3563   -0.5662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235    0.6908    0.8801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0012    2.1607    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920    0.2724    0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705    2.3420   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537    1.0300   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385   -1.3172   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298    3.2608    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259    0.9521    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -0.7900    1.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915    3.5937   -1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503    0.5162    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3024   -1.9562   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   -0.5389    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387    4.5379    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334   -2.0571    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421   -1.2105    1.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    4.7026   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616   -3.3351   -1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618   -1.1891   -2.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923   -3.4360    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    0.1532   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563   -4.0750   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4797   -0.3319   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8022   -0.4066   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    3.1418    2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550    1.7612   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050   -1.3285    2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933    3.7183   -1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856    0.8092    2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775    5.4139    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418   -2.0388    2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076   -1.5745    1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422    5.7040   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    1.6984   -1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290   -3.8463   -2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825   -1.8347   -3.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -0.3604   -2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -0.8139   -3.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741   -5.1487   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3817    1.1141   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5322    0.1151   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7743   -1.4593   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1009   -0.3068    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 10  1  0  0  0  0
  2 38  1  0  0  0  0
  3 14  2  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 32  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 30  1  0  0  0  0
  7 43  1  0  0  0  0
  8 22  1  0  0  0  0
  8 30  2  0  0  0  0
  9 30  1  0  0  0  0
  9 32  1  0  0  0  0
  9 49  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 15 21  2  0  0  0  0
 15 24  1  0  0  0  0
 16 23  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 25  2  0  0  0  0
 18 36  1  0  0  0  0
 19 26  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 39  1  0  0  0  0
 24 29  2  0  0  0  0
 24 41  1  0  0  0  0
 25 40  1  0  0  0  0
 26 42  1  0  0  0  0
 27 31  2  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 31  1  0  0  0  0
 31 48  1  0  0  0  0
 33 50  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12854

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$