71919
  -OEChem-12141917103D

 51 53  0     1  0  0  0  0  0999 V2000
    7.8999   -1.7264    0.7594 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798   -0.2819    1.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    1.1952   -0.8687 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700    0.3157   -0.4276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848    1.2277    0.2194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1860   -2.4725    0.6974 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217    0.2501   -1.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    2.1196   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049   -0.5695   -1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    1.3626    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810    1.9336   -1.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528    2.8992   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785    2.1738    0.6413 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1365   -0.1989   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897    3.1719    1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049   -0.2480    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821   -0.6830   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4525    0.0634    0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8677   -0.7603    1.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2447   -1.1955   -0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6876   -1.2341    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985   -0.8182    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368   -0.7984   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2207   -1.6464    1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7222   -1.6345   -1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4119   -2.4450   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618    0.7809   -2.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716   -0.4446   -2.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451    2.7160   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    2.8143    0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890   -1.2091   -1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502   -1.2322   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    0.9151    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607    2.0856    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930    2.5051   -2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6266    1.2361   -1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551    3.4081   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    3.7077   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    1.6266    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358    3.8814    1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    2.6610    2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6001    3.7414    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696    1.4964   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895    0.1001    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637   -0.6511   -2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2120   -0.7934    2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8845   -1.5619   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742   -0.1843   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677   -1.6895    2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9387   -1.6567   -2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1888   -3.1166   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 18  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  5 43  1  0  0  0  0
  6 24  1  0  0  0  0
  6 26  2  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  2  0  0  0  0
 17 45  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13687

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RSKQGBFMNPDPLR-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$