Mrv1909 01292018342D          

 26 28  0  0  0  0            999 V2000
   -3.1787    0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1946   -0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881   -0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4564    0.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    0.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213    0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009    0.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913   -0.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690   -1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977   -1.0379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817   -1.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881   -2.2890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104   -1.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264   -1.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200   -0.6393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168   -0.9274    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117    1.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958    2.3166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -0.9826    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    1.4642    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -2.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168   -2.3166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  1  2  2  0  0  0  0
 14 15  1  0  0  0  0
  5  7  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 14 19  1  0  0  0  0
 15 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
  4  5  1  0  0  0  0
  2 20  1  0  0  0  0
  9 10  1  0  0  0  0
  7 21  1  0  0  0  0
  2  3  1  0  0  0  0
 21 22  3  0  0  0  0
 10 11  2  0  0  0  0
 13 23  1  0  0  0  0
  5  6  2  0  0  0  0
  9 24  1  0  0  0  0
 11 12  1  0  0  0  0
 15 25  2  0  0  0  0
  6  1  1  0  0  0  0
 17 26  2  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11398

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(C=C1)C(C#N)C1=C(Cl)C=C(C=C1Cl)N1N=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26)

> <INCHI_KEY>
ZSZFUDFOPOMEET-UHFFFAOYSA-N

> <FORMULA>
C17H9Cl3N4O2

> <MOLECULAR_WEIGHT>
407.64

> <EXACT_MASS>
405.9791086

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7589464093042695

> <JCHEM_AVERAGE_POLARIZABILITY>
37.176969048002775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-chlorophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)phenyl]acetonitrile

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.234201542999999

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.737859473879729

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.502336443505465

> <JCHEM_PKA_STRONGEST_BASIC>
-9.28382334147137

> <JCHEM_POLAR_SURFACE_AREA>
85.56

> <JCHEM_REFRACTIVITY>
98.06699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fidaxomicin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11398

> <DRUG_GROUPS>
investigational; vet_approved

> <GENERIC_NAME>
Diclazuril

> <SYNONYMS>
Diclazuril; Diclazurilo; Diclazurilum

> <INTERNATIONAL_BRANDS>
Clinacox

$$$$