1161
  Mrv1909 10112223452D          

 14 14  0  0  0  0            999 V2000
    1.6500   -0.9034    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.3783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936   -4.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 14 12  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03557

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NC1=CC(Cl)=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H8ClNO3/c1-5(12)11-6-2-3-7(9(13)14)8(10)4-6/h2-4H,1H3,(H,11,12)(H,13,14)

> <INCHI_KEY>
TZXJLFBEXYSTJG-UHFFFAOYSA-N

> <FORMULA>
C9H8ClNO3

> <MOLECULAR_WEIGHT>
213.62

> <EXACT_MASS>
213.0192708

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998546499181876

> <JCHEM_AVERAGE_POLARIZABILITY>
19.91758135597189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-4-acetamidobenzoic acid

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.4725837676666667

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.406619495209164

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.162595589575762

> <JCHEM_PKA_STRONGEST_BASIC>
-4.429377103448927

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
52.982000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03557

> <NAME>
N-acetyl-2-chloro-p-aminobenzoic acid

$$$$