Mrv1652306031606352D          

 27 29  0  0  0  0            999 V2000
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15  1  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 19 15  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22  2  1  0  0  0  0
 22  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 12  1  0  0  0  0
 23 14  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  2  0  0  0  0
 26 24  2  0  0  0  0
 27 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043091

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(=C(C)C=C2)N(=O)=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N4O3/c1-15-3-8-18(13-19(15)24(26)27)21-20(25)17-6-4-16(5-7-17)14-23-11-9-22(2)10-12-23/h3-8,13H,9-12,14H2,1-2H3,(H,21,25)

> <INCHI_KEY>
GHWOXPOJAZVXAK-UHFFFAOYSA-N

> <FORMULA>
C20H24N4O3

> <MOLECULAR_WEIGHT>
368.437

> <EXACT_MASS>
368.184840649

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.59125495393203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-methyl-3-nitrophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.307052546333333

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.604218795130212

> <JCHEM_PKA_STRONGEST_BASIC>
7.8424147811954965

> <JCHEM_POLAR_SURFACE_AREA>
81.4

> <JCHEM_REFRACTIVITY>
108.55019999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-methyl-3-nitrophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzamide, N-(4-methyl-3-nitrophenyl)-4-[(4-methyl-1-piperazinyl)methyl]-

> <CAS>
581076-60-0

$$$$