23634441
  -OEChem-10051722433D

 32 33  0     0  0  0  0  0  0999 V2000
    5.5180   -2.8505   -0.3824 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927    2.7846   -0.7105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2958    1.6583   -0.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5769   -1.4818   -1.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6580   -1.3014   -0.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932   -0.5813    0.6529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459   -0.4735    0.8264 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775    0.3265    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9134    0.1549    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    1.5035   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    0.5773    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5014    1.6393   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535   -0.6767    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -1.1171   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    1.2622    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875    0.6470    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437   -1.2817   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365    1.0974    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6823   -0.1744   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7823   -0.5661    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4466   -1.1466   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651    2.3198   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -1.6162    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304   -1.9947   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721    2.2666    0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7900    1.9585    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933   -1.2778    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1925    0.4320    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9881   -1.2186    1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7629   -0.2878   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069    3.4005   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332   -1.8570   -2.0287 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 31  1  0  0  0  0
  3 16  2  0  0  0  0
  4 21  1  0  0  0  0
  4 32  1  0  0  0  0
  5 21  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  2  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  2  0  0  0  0
 15 25  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12255

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CNC(=O)C1=C(O)C=C(C=N1)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11ClN2O4/c15-10-3-1-2-8(4-10)9-5-11(18)13(16-6-9)14(21)17-7-12(19)20/h1-6,18H,7H2,(H,17,21)(H,19,20)

> <INCHI_KEY>
JGRXMPYUTJLTKT-UHFFFAOYSA-N

> <FORMULA>
C14H11ClN2O4

> <MOLECULAR_WEIGHT>
306.7

> <EXACT_MASS>
306.0407345

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
29.625788680450675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[5-(3-chlorophenyl)-3-hydroxypyridin-2-yl]formamido}acetic acid

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.1960276722930985

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.395782565355084

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.11561908037137

> <JCHEM_PKA_STRONGEST_BASIC>
1.1508785370413541

> <JCHEM_POLAR_SURFACE_AREA>
99.52000000000001

> <JCHEM_REFRACTIVITY>
75.51069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[5-(3-chlorophenyl)-3-hydroxypyridin-2-yl]formamido}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$