CIH
  Mrv0541 02241213302D          

 23 24  0  0  0  0            999 V2000
    2.2115   -0.0821    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260   -1.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260   -2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -2.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -1.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826   -0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681   -1.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463   -0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681   -2.1446    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7826   -0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681    0.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463   -0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608    0.3304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608    1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    1.5679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    1.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    2.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    3.2179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898    1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042    1.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898    0.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  3  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07559

> <DATABASE_NAME>
drugbank

> <SMILES>
C\C(O)=C(/C#N)C(=O)NC1=CC(Cl)=C(C=C1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H12Cl2N2O2/c1-10(22)14(9-20)17(23)21-11-6-7-13(16(19)8-11)12-4-2-3-5-15(12)18/h2-8,22H,1H3,(H,21,23)/b14-10-

> <INCHI_KEY>
DDSLONVJHZPSBB-UVTDQMKNSA-N

> <FORMULA>
C17H12Cl2N2O2

> <MOLECULAR_WEIGHT>
347.195

> <EXACT_MASS>
346.027583052

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9306721872280164

> <JCHEM_AVERAGE_POLARIZABILITY>
34.19077747494079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-cyano-N-{2,2'-dichloro-[1,1'-biphenyl]-4-yl}-3-hydroxybut-2-enamide

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
4.116349432333333

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.823253767437244

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.872121000083036

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2295786571553995

> <JCHEM_POLAR_SURFACE_AREA>
73.12

> <JCHEM_REFRACTIVITY>
93.1649

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07559

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2Z)-2-cyano-N-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybut-2-enamide

$$$$