Mrv1652310201623052D          

 27 29  0  0  0  0            999 V2000
   -1.5356    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    4.3527    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    0.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    1.6769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    3.2977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.8277    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    9.3027    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 18 25  1  0  0  0  0
 10 26  1  0  0  0  0
  3 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11960

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=C(N)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H12Cl3N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27)

> <INCHI_KEY>
WNRZHQBJSXRYJK-UHFFFAOYSA-N

> <FORMULA>
C17H12Cl3N5O2

> <MOLECULAR_WEIGHT>
424.67

> <EXACT_MASS>
423.0056577

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
39.188047897663125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-1-{[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
4.163045890666667

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.134454825820413

> <JCHEM_PKA_STRONGEST_BASIC>
0.6893164002186679

> <JCHEM_POLAR_SURFACE_AREA>
116.88999999999999

> <JCHEM_REFRACTIVITY>
115.58099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carboxyamidotriazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11960

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Carboxyamidotriazole

> <SYNONYMS>
CAI

> <SALTS>
Carboxyamidotriazole orotate

$$$$