679
  Mrv0541 02231215442D          

 25 27  0  0  0  0            999 V2000
   -1.9301    1.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301    2.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156    2.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012    2.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012    1.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156    1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    2.7454    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156    0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031   -0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677    0.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -1.6666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -0.9991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364    0.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495   -0.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341   -0.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472   -0.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757   -1.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911   -1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -1.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888   -2.1677    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1195   -2.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -2.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326   -3.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  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
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01793

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC(NC2=C(C(=O)NC2=O)C2=CC(Cl)=CC=C2)=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H10Cl2N2O4/c18-9-3-1-2-8(6-9)13-14(16(23)21-15(13)22)20-10-4-5-12(19)11(7-10)17(24)25/h1-7H,(H,24,25)(H2,20,21,22,23)

> <INCHI_KEY>
ONVZFCHLOZUXRP-UHFFFAOYSA-N

> <FORMULA>
C17H10Cl2N2O4

> <MOLECULAR_WEIGHT>
377.178

> <EXACT_MASS>
376.001762232

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0012132818397153

> <JCHEM_AVERAGE_POLARIZABILITY>
35.189915777410775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-5-{[4-(3-chlorophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
2.8135013473333332

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.757570838029574

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.725504630410787

> <JCHEM_PKA_STRONGEST_BASIC>
-5.296126255629418

> <JCHEM_POLAR_SURFACE_AREA>
95.50000000000001

> <JCHEM_REFRACTIVITY>
94.62719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01793

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00277

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SB-409513

> <SYNONYMS>
I-5

$$$$