24795070
  -OEChem-10051722473D

 51 54  0     0  0  0  0  0  0999 V2000
    1.6208   -2.6609    1.0858 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133   -2.9074   -0.6590 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183   -4.6586    0.1887 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844   -3.1073   -0.9523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7707    1.6500   -0.4529 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0786    2.9593    1.2542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715    1.1213   -0.1266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759    1.3540    0.4769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445    1.4837   -1.0981 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0271    1.6802    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619    0.6410    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405    2.9498    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092    0.3974   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980    2.6295   -0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448    1.9927    1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8037    1.3932   -1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850    2.6204    0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058    3.7298    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908    2.0581   -0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647    3.4144   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876   -0.1130   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -1.3625   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3001    0.1369   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754   -1.6342   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -2.2987    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -2.8422   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984   -3.5068    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478   -3.7786    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760   -3.3414   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710    1.2628   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -0.3034    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631    0.9786    1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2183    3.4555    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259    3.6596   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513   -0.3082    0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339   -0.0804   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077    2.2622   -1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126    3.5623   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831    2.4164    2.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644    1.0785    2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316    2.3190   -1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3898    0.9674   -2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    0.7009   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    3.9382    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123    4.7570    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545    4.1873   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0132   -0.5811   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887   -0.9154   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0110   -2.1034    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749   -4.2363    1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
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 28 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12494

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCC(CNC2=NN3C(C=C2)=NC=C3C2=CC=CC(OC(F)(F)F)=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22F3N5O/c1-27-9-7-14(8-10-27)12-24-18-5-6-19-25-13-17(28(19)26-18)15-3-2-4-16(11-15)29-20(21,22)23/h2-6,11,13-14H,7-10,12H2,1H3,(H,24,26)

> <INCHI_KEY>
MHXGEROHKGDZGO-UHFFFAOYSA-N

> <FORMULA>
C20H22F3N5O

> <MOLECULAR_WEIGHT>
405.425

> <EXACT_MASS>
405.177644837

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.97642387161984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.205953226

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.287552225562251

> <JCHEM_POLAR_SURFACE_AREA>
54.69

> <JCHEM_REFRACTIVITY>
112.634

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine

> <JCHEM_VEBER_RULE>
0

$$$$