MDY
  Mrv0541 02241213552D          

 24 25  0  0  0  0            999 V2000
    2.6456    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311    0.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311   -0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   -0.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311   -2.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   -0.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022   -0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123   -0.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268   -0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412   -0.9596    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    0.6904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    1.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557    1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557    2.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557    3.5779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847    1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    0.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  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
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  3  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08172

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC=C1C1=CC(Cl)=C(NC(=O)C(\C#N)=C(\C)O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15ClN2O3/c1-11(22)14(10-20)18(23)21-16-8-7-12(9-15(16)19)13-5-3-4-6-17(13)24-2/h3-9,22H,1-2H3,(H,21,23)/b14-11-

> <INCHI_KEY>
YUDQXOMZBLEWBH-KAMYIIQDSA-N

> <FORMULA>
C18H15ClN2O3

> <MOLECULAR_WEIGHT>
342.776

> <EXACT_MASS>
342.077120063

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9357437578029137

> <JCHEM_AVERAGE_POLARIZABILITY>
34.84069508809068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.354633490333333

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.861431610111142

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.836857945845886

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2949158935200087

> <JCHEM_POLAR_SURFACE_AREA>
82.35

> <JCHEM_REFRACTIVITY>
94.8233

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08172

> <DRUG_GROUPS>
experimental

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

$$$$