Mrv1909 12141922012D          

 34 39  0  0  0  0            999 V2000
    3.2417    2.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581    1.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698    1.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369    3.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650    2.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487    3.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342    3.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217    1.9411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    3.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    3.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785    2.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263    1.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    1.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982    2.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    3.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194    1.4201    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9217    1.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2073    0.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2073   -0.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071   -0.5337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7252   -3.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322   -3.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842   -3.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293   -2.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223   -2.1791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703   -2.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418   -1.6362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898   -1.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361   -1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071   -1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216   -1.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361   -0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216   -0.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613   -0.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 16  1  0  0  0  0
  5  8  1  0  0  0  0
  8 17  1  0  0  0  0
  6  4  2  0  0  0  0
 17 18  1  0  0  0  0
  7  9  1  0  0  0  0
 18 19  1  0  0  0  0
  8 11  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
  9 10  1  0  0  0  0
  4  1  1  0  0  0  0
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  2  3  1  0  0  0  0
 11 12  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  2  0  0  0  0
  3  5  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
 24 27  1  0  0  0  0
 30 31  1  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 30 20  1  0  0  0  0
 31 29  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 20  1  0  0  0  0
  1  2  2  0  0  0  0
 28 34  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13676

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC2=C(CCC3=CC=CC=C3N2CCCN2CCC3(CC2)N2CCCCC2NC3=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H35ClN4O/c29-23-12-11-22-10-9-21-6-1-2-7-24(21)32(25(22)20-23)16-5-15-31-18-13-28(14-19-31)27(34)30-26-8-3-4-17-33(26)28/h1-2,6-7,11-12,20,26H,3-5,8-10,13-19H2,(H,30,34)

> <INCHI_KEY>
PXUIZULXJVRBPC-UHFFFAOYSA-N

> <FORMULA>
C28H35ClN4O

> <MOLECULAR_WEIGHT>
479.07

> <EXACT_MASS>
478.2499395

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9783246727347105

> <JCHEM_AVERAGE_POLARIZABILITY>
53.78507188452412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1'-(3-{14-chloro-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)-hexahydro-1H-spiro[imidazo[1,2-a]pyridine-3,4'-piperidin]-2-one

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.808301299666666

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.702251242685126

> <JCHEM_PKA_STRONGEST_BASIC>
8.648575951938234

> <JCHEM_POLAR_SURFACE_AREA>
38.82

> <JCHEM_REFRACTIVITY>
138.72579999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niridazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13676

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mosapramine

> <SYNONYMS>
Mosapramine

$$$$