23466
  -OEChem-05212113463D

 29 30  0     0  0  0  0  0  0999 V2000
   -0.0935    0.5794    1.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5887   -0.2517   -0.3250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -0.0965    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884    0.8965   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.1171    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481   -1.3192    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013   -0.1832   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221    0.6666   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746    2.2156   -0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819   -1.5489    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4188   -0.5561   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    0.3016    0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617   -0.6033   -1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805    0.3687    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526   -0.5363   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -0.0503   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -2.1009    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109    1.4289   -1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267   -0.6213   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970    2.7088    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    2.8956   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535    2.0839   -1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466   -2.5009    0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4572   -0.7352   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559    0.6442    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970   -0.9834   -2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4564    0.7469    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614   -0.8625   -2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8450    0.0019   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14728

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(C=CC=C1)C(=O)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H13NO/c1-11-7-5-6-10-13(11)14(16)15-12-8-3-2-4-9-12/h2-10H,1H3,(H,15,16)

> <INCHI_KEY>
MZNCVTCEYXDDIS-UHFFFAOYSA-N

> <FORMULA>
C14H13NO

> <MOLECULAR_WEIGHT>
211.264

> <EXACT_MASS>
211.099714043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.009040114002397e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
22.812381607835977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-N-phenylbenzamide

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
3.578552011

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.98458427473801

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5671363566597

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
66.63270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zoptarelin doxorubicin

> <JCHEM_VEBER_RULE>
1

$$$$