Mrv1652306031609512D          

 28 29  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
 12  1  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 13  8  2  0  0  0  0
 13 10  1  0  0  0  0
 14  5  1  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 16 15  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18 17  2  0  0  0  0
 19 15  1  0  0  0  0
 20 10  1  4  0  0  0
 20 19  2  0  0  0  0
 21 12  1  0  0  0  0
 21 16  1  0  0  0  0
 22 14  1  0  0  0  0
 23 11  1  0  0  0  0
 24 19  1  0  0  0  0
 25 22  2  0  0  0  0
 26 22  2  0  0  0  0
 27  2  1  0  0  0  0
 27 17  1  0  0  0  0
 28  3  1  0  0  0  0
 28 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045967

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OC)C=C(CN=C(O)C2=C(NC(C)CO)C=CC(=C2)N(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N3O6/c1-12(11-23)21-16-6-5-14(22(25)26)9-15(16)19(24)20-10-13-4-7-17(27-2)18(8-13)28-3/h4-9,12,21,23H,10-11H2,1-3H3,(H,20,24)

> <INCHI_KEY>
ZISFCTXLAXIEMV-UHFFFAOYSA-N

> <FORMULA>
C19H23N3O6

> <MOLECULAR_WEIGHT>
389.408

> <EXACT_MASS>
389.158685473

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.09652236928487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3,4-dimethoxyphenyl)methyl]-2-[(1-hydroxypropan-2-yl)amino]-5-nitrobenzene-1-carboximidic acid

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.4155322183333334

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.179324340480207

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.498035581041162

> <JCHEM_PKA_STRONGEST_BASIC>
3.2945232335779018

> <JCHEM_POLAR_SURFACE_AREA>
129.13

> <JCHEM_REFRACTIVITY>
106.32339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3,4-dimethoxyphenyl)methyl]-2-[(1-hydroxypropan-2-yl)amino]-5-nitrobenzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzamidenafil

> <CAS>
1020251-53-9

$$$$