Mrv1909 09132222152D          

 27 29  0  0  0  0            999 V2000
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    1.8313   -5.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -5.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -6.3340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -6.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -7.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -7.9840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -8.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2603   -9.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -9.8534    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424   -8.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549   -8.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8852   -8.9349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6030   -9.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906   -9.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6977   -8.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798   -8.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280   -9.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0404   -9.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5707   -9.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886  -10.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8189  -11.3196    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4761  -10.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1939  -11.6061    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9458  -10.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -6.3340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -5.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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  9 15  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
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  5 26  1  0  0  0  0
 26 27  2  0  0  0  0
  2 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16936

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB16936

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
F-15599

> <SYNONYMS>
(3-chloro-4-fluorophenyl)-(4-fluoro-4-(((5-methylpyrimidin-2-ylmethyl)amino)methyl)piperidin-1-yl)methanone; 3-chloro-4-fluorophenyl-(4-fluoro-4-(((5-methylpyrimidin-2-ylmethyl)amino)methyl)piperidin-1yl)methanone; 3-Chloro-4-Fluorophenyl-[4-Fluoro-4-[[(5-Methylpyrimidin-2-ylmethyl)Amino]Methyl]Piperidin-1yl]Methanone; 4-piperidinemethanamine, 1-(3-chloro-4-fluorobenzoyl)-4-fluoro-n-((5-methyl-2-pyrimidinyl)methyl)-; F15599; Methanone, (3-chloro-4-fluorophenyl)(4-fluoro-4-((((5-methyl-2-pyrimidinyl)methyl)amino)methyl)-1-piperidinyl)-; NLX-101; NLX101

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