Mrv1909 05021916322D          

 23 25  0  0  0  0            999 V2000
   -2.2370   -0.2321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -1.3267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410    0.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369   -1.5629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478   -2.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161    0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408   -2.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152    0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581    1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584   -1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497   -0.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -2.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643    1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    1.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222    2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    2.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574    2.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596    0.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  0  0  0  0
  3  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02468

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NN=C(CO)N1C1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14ClN3O2/c1-11-19-20-16(10-22)21(11)15-8-7-13(18)9-14(15)17(23)12-5-3-2-4-6-12/h2-9,22H,10H2,1H3

> <INCHI_KEY>
UZEKJKOIIZBJFR-UHFFFAOYSA-N

> <FORMULA>
C17H14ClN3O2

> <MOLECULAR_WEIGHT>
327.77

> <EXACT_MASS>
327.0774544

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.42458100968901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(2-benzoyl-4-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl]methanol

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.268237776

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.736951564374369

> <JCHEM_PKA_STRONGEST_BASIC>
1.8179263328158888

> <JCHEM_POLAR_SURFACE_AREA>
68.01

> <JCHEM_REFRACTIVITY>
100.18650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-chloro-3-methyl-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-7-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02468

> <NAME>
Alprazolam benzophenone metabolite

$$$$