Mrv1902 03141921322D          

 39 40  0  0  0  0            999 V2000
    0.9022    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5279    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5279    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2424    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9569    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9569    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2424    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877   -2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5266   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6167   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    0.4765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8135    0.0640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0990    0.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    0.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990    1.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8135   -0.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2424    0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569    0.4765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2424   -0.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    1.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  6 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  1  0  0  0
 30 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 30 39  1  1  0  0  0
M  CHG  2  26   1  28  -1
M  END
> <DATABASE_ID>
DBSALT002860

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N4O4.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h3-4,12-13,15-16H,2,5-11,14,22H2,1H3,(H,23,26);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1

> <INCHI_KEY>
HVANMRCHFMTSEG-LREBCSMRSA-N

> <FORMULA>
C25H36N4O10

> <MOLECULAR_WEIGHT>
552.581

> <EXACT_MASS>
552.243143375

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
44.0152157950966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2,3-dihydroxybutanedioic acid; 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>
110.72999999999999

> <JCHEM_REFRACTIVITY>
114.57849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <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>
DBSALT002860

> <NAME>
Cinitapride tartrate

> <DRUG_DRUGBANK_ID>
DB08810

> <DRUG_NAME>
Cinitapride

> <CAS_NUMBER>
1207859-16-2

> <UNII>
2Z90GEN540

$$$$