2746
  -OEChem-10051722433D

 35 36  0     0  0  0  0  0  0999 V2000
   -1.3125    2.2285   -0.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9702   -1.9639   -0.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -0.0578    0.0702 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6928    0.2747    0.2008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536   -2.5671    0.4482 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574    0.8765   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0856   -0.1652    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143    0.4753    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    1.0857   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926    1.9152    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008   -0.3627   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015   -1.3923    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711    1.7146    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792   -0.5633   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240    0.9837   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0930   -1.4733    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2156    0.9027   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8501   -0.3259   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4152   -0.8889   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962   -0.6965    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    2.8867    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -1.1880   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997   -0.9244    0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099    2.5324    0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271   -1.5459   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4183    1.9717   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007   -2.4242    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2328    1.0802    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8067    1.7955   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9336   -0.3888   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409   -3.4449    0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -2.5641    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658    0.0836   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4251   -1.6295   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0903   -0.4088    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 19  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12291

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20)

> <INCHI_KEY>
VAZAPHZUAVEOMC-UHFFFAOYSA-N

> <FORMULA>
C15H15N3O2

> <MOLECULAR_WEIGHT>
269.304

> <EXACT_MASS>
269.116426735

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
29.022646474784977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-aminophenyl)-4-acetamidobenzamide

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.4739150349999997

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.448307169407023

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.475710715255648

> <JCHEM_PKA_STRONGEST_BASIC>
3.2402656263998133

> <JCHEM_POLAR_SURFACE_AREA>
84.22

> <JCHEM_REFRACTIVITY>
81.1549

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tacedinaline

> <JCHEM_VEBER_RULE>
0

$$$$