68867
  Mrv1902 03141921382D          

 29 31  0  0  1  0            999 V2000
    5.1266   -0.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3642   -1.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6017    2.2712    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8393    1.5568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516    0.8422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266    0.8422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0142    1.5568    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.8393    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    1.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016    0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    1.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892    1.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    1.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    2.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765    2.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    2.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    2.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5391    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3642    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766   -0.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6017    0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6017   -0.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0142    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766   -2.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3642   -2.7301    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>
ZDLBNXXKDMLZMF-UHFFFAOYSA-N

> <FORMULA>
C21H30N4O4

> <MOLECULAR_WEIGHT>
402.4873

> <EXACT_MASS>
402.226705468

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.36556841542538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
2.786924839

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.84975584139865

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619785296721394

> <JCHEM_PKA_STRONGEST_BASIC>
9.736882398737276

> <JCHEM_POLAR_SURFACE_AREA>
110.73

> <JCHEM_REFRACTIVITY>
114.57849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,6R,10S,11R,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08810

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Cinitapride

> <SYNONYMS>
4-Amino-N-(1-(3-cyclohexen-1-ylmethyl)-4-piperidyl)-2-ethoxy-5-nitrobenzamide; Cinitaprida; Cinitapride; Cinitapridum

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

> <SALTS>
Cinitapride tartrate

$$$$