68867
  Mrv0541 02241214212D          

 29 31  0  0  1  0            999 V2000
    3.7935   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.9659    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9370   -4.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.9842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.3784    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    4.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <DATABASE_ID>
DB08810

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=CC(N)=C(C=C1C(=O)NC1CCN(CC2CCC=CC2)CC1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N4O4/c1-2-29-20-13-18(22)19(25(27)28)12-17(20)21(26)23-16-8-10-24(11-9-16)14-15-6-4-3-5-7-15/h3-4,12-13,15-16H,2,5-11,14,22H2,1H3,(H,23,26)

> <INCHI_KEY>
InChIKey=ZDLBNXXKDMLZMF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.294356016084805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
402.226705468

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H30N4O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
2.786924839

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MASS>
402.4873

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.31941348656527

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.891745056418646

> <JCHEM_PKA_STRONGEST_BASIC>
9.744756100760855

> <JCHEM_POLAR_SURFACE_AREA>
113.41000000000001

> <JCHEM_REFRACTIVITY>
115.58269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08810

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cinitapride

> <BRANDS>
Blaston; Cinmove; Cintapro; Paxapride; Pemix

$$$$