60652
  -OEChem-10051722583D

 35 38  0     1  0  0  0  0  0999 V2000
   -2.3080   -3.5350   -1.8811 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413    1.9201    0.1026 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -0.1246   -1.4870 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425   -1.1186    0.2627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275    4.0644   -0.2154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992    0.6185    0.8020 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7129    0.1407    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106   -0.3995    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213    0.3276   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -0.4832    1.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361   -0.1388   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493   -0.7643    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227   -0.9435    1.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632   -1.3732   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991   -0.2885    1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    2.0315   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195    3.1199    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -2.2970   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072   -1.2121    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569    3.3927   -1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188   -0.7208   -0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7932   -2.2164   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458    0.8972    1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962    0.7904   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -0.6243    2.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705   -1.4278    2.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249   -1.4438   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735    0.4914    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546    1.2098   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407    3.2817    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    0.2584   -2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9589   -1.1488    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776    3.9228   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232   -0.8325   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5880   -2.9290   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  3 31  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  2  0  0  0  0
  5 17  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13066

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=CC(=C1)C(N1C=CN=C1)C1=CC=C2N=CNC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13ClN4/c18-14-3-1-2-12(8-14)17(22-7-6-19-11-22)13-4-5-15-16(9-13)21-10-20-15/h1-11,17H,(H,20,21)

> <INCHI_KEY>
UGFHIPBXIWJXNA-UHFFFAOYSA-N

> <FORMULA>
C17H13ClN4

> <MOLECULAR_WEIGHT>
308.77

> <EXACT_MASS>
308.0828741

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
31.539478675796772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(3-chlorophenyl)(1H-imidazol-1-yl)methyl]-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.4774680226666663

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.196942550949835

> <JCHEM_PKA_STRONGEST_BASIC>
6.743812844103325

> <JCHEM_POLAR_SURFACE_AREA>
46.5

> <JCHEM_REFRACTIVITY>
86.52019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3-chlorophenyl)(imidazol-1-yl)methyl]-3H-1,3-benzodiazole

> <JCHEM_VEBER_RULE>
0

$$$$