Mrv1909 12141922102D          

 26 28  0  0  0  0            999 V2000
   -3.5666    0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526    1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386    0.6274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246    1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107    0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811    1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9945    0.6293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9940   -0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2740   -0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526    1.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246    1.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172    0.6274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241   -0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -0.2036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    0.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301    1.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554   -0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481   -1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -1.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816   -0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9945   -1.8675    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4 13  1  0  0  0  0
  1  7  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  5  1  0  0  0  0
 14 19  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
 18 19  1  0  0  0  0
  9 10  1  0  0  0  0
 17 20  1  0  0  0  0
  2  3  1  0  0  0  0
 20 21  2  0  0  0  0
 10 11  2  0  0  0  0
 21 22  1  0  0  0  0
 11  1  1  0  0  0  0
 22 23  2  0  0  0  0
  5  6  1  0  0  0  0
 23 24  1  0  0  0  0
  2 12  2  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
  1  2  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13687

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CCN1CCN(CC1)C1=CC=C(F)C=C1)NC(=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)

> <INCHI_KEY>
RSKQGBFMNPDPLR-UHFFFAOYSA-N

> <FORMULA>
C20H25FN4O

> <MOLECULAR_WEIGHT>
356.445

> <EXACT_MASS>
356.201239604

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8892996033349294

> <JCHEM_AVERAGE_POLARIZABILITY>
38.6985259991246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[4-(4-fluorophenyl)piperazin-1-yl]butan-2-yl}pyridine-3-carboxamide

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.2060107593333336

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.951964644256456

> <JCHEM_PKA_STRONGEST_BASIC>
7.903277144757181

> <JCHEM_POLAR_SURFACE_AREA>
48.470000000000006

> <JCHEM_REFRACTIVITY>
101.94450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niridazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13687

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Niaprazine

> <SYNONYMS>
Niaprazina; Niaprazine; Niaprazinum

> <INTERNATIONAL_BRANDS>
Nopron

$$$$