17154
  -OEChem-10112219373D

 17 17  0     0  0  0  0  0  0999 V2000
    0.8703   -2.4558   -0.2287 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5360    1.1384   -0.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8085   -0.1699    0.9001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844    0.0481   -0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108    0.2450    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1756    0.1140    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277   -0.9879   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    1.4125    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209   -1.0535   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370    1.3470    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638    0.3620    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382    2.3810    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226   -2.0134   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140    2.2636    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1317    0.8947    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485   -0.8451   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    1.2121   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03556

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H6ClNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)

> <INCHI_KEY>
MBDUKNCPOPMRJQ-UHFFFAOYSA-N

> <FORMULA>
C7H6ClNO2

> <MOLECULAR_WEIGHT>
171.58

> <EXACT_MASS>
171.0087061

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994138821739418

> <JCHEM_AVERAGE_POLARIZABILITY>
15.537626599222076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-2-chlorobenzoic acid

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.2612771772655058

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8117824419606667

> <JCHEM_PKA_STRONGEST_BASIC>
1.9717791807138179

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
42.8194

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+00 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

$$$$