170010
  -OEChem-05021912323D

 37 39  0     0  0  0  0  0  0999 V2000
   -3.3767   -3.8311   -0.6788 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5483    2.4536   -2.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -0.7281    2.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636    1.4438    0.1091 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    3.2378   -0.2113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    3.4054    0.9555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389    0.1958   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775   -0.9521    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461    2.0605   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841    2.3240    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295    0.0967   -0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -0.8873    1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458   -2.1962    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696    1.4545   -1.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284   -1.1487   -0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018   -1.0036    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6366   -2.2952   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104    2.0550    2.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958   -1.1819   -0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -0.9363    1.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476   -1.2933   -1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115   -1.0475    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053   -1.2259   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1035    0.9807   -1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788   -3.0846    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181    1.1884   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    0.5978   -2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561   -1.2107   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303    1.8968    1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007    1.1750    2.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    2.9054    2.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218   -1.2855   -1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -0.7975    2.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207   -1.4421   -2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0133   -0.9956    1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1799   -1.3147   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    2.6534   -3.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 37  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  2  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02468

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$