Mrv1909 05212117462D          

 16 17  0  0  0  0            999 V2000
    1.0514    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4017   -0.1816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685    0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189   -1.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894   -1.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894   -0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240    0.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685    1.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514    1.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517    1.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
  1 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14728

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB14728

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mebenil

> <SYNONYMS>
2-Methyl-N-phenylbenzamide; 2-Methylbenzanilide; 2-Methylbenzoanilide; 2-Methylbenzoic acid anilide; o-Methylbenzanilide; o-Toluanilide

$$$$