Mrv1909 11191923162D          

 26 27  0  0  0  0            999 V2000
   -1.0717   -0.6187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.6187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.4437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432    1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292    1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 19  2  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  2  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 23  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07961

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C(\CC1=C(Cl)C=CC=C1Cl)=N/C(=S)N([H])C1=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>
NWKJBFSBEAMDBE-UHFFFAOYSA-N

> <FORMULA>
C16H12Cl2N4S

> <MOLECULAR_WEIGHT>
363.264

> <EXACT_MASS>
362.015972508

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
35.011748504729255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
4.272138757666666

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.944058169898

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.460702119319574

> <JCHEM_PKA_STRONGEST_BASIC>
5.343258350390354

> <JCHEM_POLAR_SURFACE_AREA>
74.19999999999999

> <JCHEM_REFRACTIVITY>
99.18680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2lambda5-triaz-1-en-2-yn-1-ide hydrate diiron

> <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

$$$$