68023122
  -OEChem-10061700353D

 28 29  0     0  0  0  0  0  0999 V2000
    6.3245    0.1708    0.0037 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224    2.4997   -0.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427   -1.4594   -1.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705    0.3145    0.2234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654   -2.5071    0.7445 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781    1.1949    0.8897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -0.2593   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727   -1.2310    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709    0.9943   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429   -0.5226   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0157   -0.9487    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139    1.2766   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5363    0.3051    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    0.2821    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -0.6922   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634   -0.7325   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103    0.1899    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    1.1248    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.7530   -0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677   -1.6966    1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981    1.0443    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5832    0.5190    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654   -1.4379   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767   -3.1982    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -2.7365    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.4865   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4512    1.8715    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158    3.0462   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 14  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01537

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC=C(O)C=C1C(=O)NC1=CC=C(Cl)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10ClN3O2/c13-7-1-4-11(15-6-7)16-12(18)9-5-8(17)2-3-10(9)14/h1-6,17H,14H2,(H,15,16,18)

> <INCHI_KEY>
IJVNOMSUPXQLGU-UHFFFAOYSA-N

> <FORMULA>
C12H10ClN3O2

> <MOLECULAR_WEIGHT>
263.68

> <EXACT_MASS>
263.0461543

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.821695724796776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-N-(5-chloropyridin-2-yl)-5-hydroxybenzamide

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.5634691253333335

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.184939546262022

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.699173546448895

> <JCHEM_PKA_STRONGEST_BASIC>
3.057799982291509

> <JCHEM_POLAR_SURFACE_AREA>
88.24000000000001

> <JCHEM_REFRACTIVITY>
71.2342

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-N-(5-chloropyridin-2-yl)-5-hydroxybenzamide

> <JCHEM_VEBER_RULE>
0

$$$$