181587
  -OEChem-10112219453D

 22 22  0     0  0  0  0  0  0999 V2000
   -2.3523    2.3859    0.1705 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972   -1.4242    0.9504 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882   -1.4472   -0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8624   -0.2205   -0.9208 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479    0.6617    0.0462 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857    0.3622    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379   -0.2386   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    1.3876    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6661   -0.9636   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184    1.0872    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957   -1.2641   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305   -0.2254   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499   -0.6001   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519    0.4989    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729    2.4211    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348   -1.8103   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071   -2.3020   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    1.6510    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9443    1.1739   -0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723   -0.2237    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    1.0736    0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3481   -1.6636    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03557

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$