11741361
  -OEChem-09132218153D

 48 50  0     0  0  0  0  0  0999 V2000
   -6.0584   -2.5076    1.7106 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9339    0.3880   -1.9811 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8001   -1.2700   -0.3463 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    2.3821    1.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    1.1744   -0.2425 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094   -0.5977   -0.3515 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328   -0.7709   -0.9738 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5893   -0.4268    1.3696 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586   -0.2088   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716    0.8815    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054   -0.8733   -1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492    1.8755   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891    0.1682   -1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258   -1.2404   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0289    1.5157    0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -1.5553   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793    0.7804    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2911   -0.8679    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437   -0.3781    1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1957    1.2467   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7329   -1.0750    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3846    0.5499   -0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6534   -0.6109   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7880    0.1844    1.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178   -0.1491   -0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6524    0.3538    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9630    1.0313    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891    0.4222    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085    1.4460    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -1.5585   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843   -1.4609   -0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7329    2.5985    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4306    2.4381   -0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869    0.6959   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -0.3325   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629   -1.9952   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615   -1.7505    0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414   -0.1320   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445   -2.3263   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223   -2.0647    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8224   -0.7363    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9955    2.1500   -1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1011    0.9106   -1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0354    0.5421    2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8232   -0.0690   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7391    0.3020    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2503    1.5414   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9273    1.7910    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 38  1  0  0  0  0
  7 18  2  0  0  0  0
  7 25  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 11 30  1  0  0  0  0
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 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
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 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
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 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
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 21 23  2  0  0  0  0
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 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16936

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CN=C(CNCC2(F)CCN(CC2)C(=O)C2=CC=C(F)C(Cl)=C2)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21ClF2N4O/c1-13-9-24-17(25-10-13)11-23-12-19(22)4-6-26(7-5-19)18(27)14-2-3-16(21)15(20)8-14/h2-3,8-10,23H,4-7,11-12H2,1H3

> <INCHI_KEY>
WAAXKNFGOFTGLP-UHFFFAOYSA-N

> <FORMULA>
C19H21ClF2N4O

> <MOLECULAR_WEIGHT>
394.85

> <EXACT_MASS>
394.1371953

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.14511446344979667

> <JCHEM_AVERAGE_POLARIZABILITY>
38.429442955549696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl}[(5-methylpyrimidin-2-yl)methyl]amine

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.314904891666667

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.2298030257039745

> <JCHEM_POLAR_SURFACE_AREA>
58.120000000000005

> <JCHEM_REFRACTIVITY>
100.426

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$