MD7
  Mrv0541 02241213542D          

 23 25  0  0  0  0            999 V2000
    3.3170    2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045    1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    2.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    3.0854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    1.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466    1.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    0.1979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466   -0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3824   -0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3824   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113   -2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  3  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  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
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08169

> <DATABASE_NAME>
drugbank

> <SMILES>
O\C(C1CC1)=C(\C#N)C(=O)NC1=CC=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16N2O2/c20-12-17(18(22)15-6-7-15)19(23)21-16-10-8-14(9-11-16)13-4-2-1-3-5-13/h1-5,8-11,15,22H,6-7H2,(H,21,23)/b18-17-

> <INCHI_KEY>
CAGGGMPTWTUYHZ-ZCXUNETKSA-N

> <FORMULA>
C19H16N2O2

> <MOLECULAR_WEIGHT>
304.3425

> <EXACT_MASS>
304.121177766

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9072001664853446

> <JCHEM_AVERAGE_POLARIZABILITY>
33.30892725353332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.332029398333333

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.078482019557393

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.009849005389153

> <JCHEM_PKA_STRONGEST_BASIC>
-2.629050694404218

> <JCHEM_POLAR_SURFACE_AREA>
73.11999999999999

> <JCHEM_REFRACTIVITY>
90.74870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08169

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2Z)-N-biphenyl-4-yl-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide

$$$$