IET
  Mrv0541 02241213462D          

 23 24  0  0  0  0            999 V2000
   -2.2349    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204    0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349   -0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204   -0.8555    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494   -0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638   -0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494    0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494    1.6195    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    0.7945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    0.7945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230   -0.4430    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -0.4430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664    0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809   -0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664   -0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519   -0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098   -1.2680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  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
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  3  0  0  0  0
M  END
> <DATABASE_ID>
DB07961

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=CC(Cl)=C1CC(=N)NC(=S)NC1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C16H12Cl2N4S/c17-13-2-1-3-14(18)12(13)8-15(20)22-16(23)21-11-6-4-10(9-19)5-7-11/h1-7H,8H2,(H3,20,21,22,23)

> <INCHI_KEY>
InChIKey=NWKJBFSBEAMDBE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.01230007265776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
362.015972508

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H12Cl2N4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-cyanophenyl)-3-[2-(2,6-dichlorophenyl)ethanimidoyl]thiourea

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
4.667075413666667

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MASS>
363.264

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.592080877545513

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.329271980254079

> <JCHEM_PKA_STRONGEST_BASIC>
5.641183994632477

> <JCHEM_POLAR_SURFACE_AREA>
71.69999999999999

> <JCHEM_REFRACTIVITY>
109.67960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-cyanophenyl)-3-[2-(2,6-dichlorophenyl)ethanimidoyl]thiourea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07961

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(4-CYANO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-ETHYL]-THIOUREA

$$$$