151075
  -OEChem-10051721273D

 33 34  0     0  0  0  0  0  0999 V2000
   -1.7282   -1.9653   -1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732    1.9490    0.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975    0.2717   -1.7653 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941    2.1471   -0.6833 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761   -0.6390   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -0.5335   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348   -1.2222   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422    0.0851   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801   -1.4313    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350   -2.0120    1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133   -1.1319   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -2.1178    1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -0.1184   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521    1.4754   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    0.8166    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6411   -0.0808   -0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207    1.7889    1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5554    0.8918   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952    1.8267    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594   -0.4870   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844    0.1381   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666   -1.5215    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945   -2.5489    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680   -2.7340    2.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251    0.3449   -2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274    0.8699   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255    0.8244    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9467   -0.7973   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6407    2.5173    1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5478    0.9214   -0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9070    2.5840    0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451    1.7353   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    3.0868   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06802

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O2/c16-13(18)9-11-7-4-8-12(14(11)17)15(19)10-5-2-1-3-6-10/h1-8H,9,17H2,(H2,16,18)

> <INCHI_KEY>
QEFAQIPZVLVERP-UHFFFAOYSA-N

> <FORMULA>
C15H14N2O2

> <MOLECULAR_WEIGHT>
254.2839

> <EXACT_MASS>
254.105527702

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.785747862705743e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
26.6663766768089

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-amino-3-benzoylphenyl)acetamide

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
2.0844785749999994

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.434407793812813

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.818239466611299

> <JCHEM_PKA_STRONGEST_BASIC>
1.8316997239487658

> <JCHEM_POLAR_SURFACE_AREA>
86.17999999999999

> <JCHEM_REFRACTIVITY>
74.4637

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$