42725
  -OEChem-12152013133D

 30 31  0     0  0  0  0  0  0999 V2000
    0.0083    2.0599   -0.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903   -0.1666    0.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310   -2.4742    0.2896 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688   -0.8109    0.0410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025   -0.0572    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555    0.4256   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945   -1.1872    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655    0.8530   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614    1.2029   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441    1.2966    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9996   -0.8558   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3212   -0.3952    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828   -1.0542    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770    0.8862    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325   -1.2661   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0497    1.3359   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8603    0.2074   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   -1.1077    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127    2.1265   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969    2.2971    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719   -1.5552   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268   -1.9250    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7383    1.5735    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896   -2.2642   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5011    2.3176   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9413    0.3110   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -3.2753    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338   -2.6251    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9189   -1.7391   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3864   -0.1791    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  2  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16142

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N3O/c14-10-7-5-9(6-8-10)13(17)16-12-4-2-1-3-11(12)15/h1-8H,14-15H2,(H,16,17)

> <INCHI_KEY>
QGMGHALXLXKCBD-UHFFFAOYSA-N

> <FORMULA>
C13H13N3O

> <MOLECULAR_WEIGHT>
227.267

> <EXACT_MASS>
227.105862051

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00024505224566952335

> <JCHEM_AVERAGE_POLARIZABILITY>
24.51627601854704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(2-aminophenyl)benzamide

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
1.4072787136666665

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.140574118137405

> <JCHEM_PKA_STRONGEST_BASIC>
3.4646309268246185

> <JCHEM_POLAR_SURFACE_AREA>
81.14

> <JCHEM_REFRACTIVITY>
70.9923

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$