Mrv1909 10052216222D          

 36 39  0  0  0  0            999 V2000
    5.5745    1.8179    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1453    1.2115    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737    0.9915    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737    0.3316    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -0.5763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593    1.9007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157    1.5603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474   -1.8154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184   -1.8154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -2.8880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541   -0.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601    0.2487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5739    0.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455    0.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886    0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474   -0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885    1.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030    1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -0.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    2.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184   -0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    2.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -2.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779    2.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -0.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100   -0.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    0.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127    0.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249   -0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563    0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    1.4798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 12  5  1  1  0  0  0
  5 17  1  0  0  0  0
  7  6  1  0  0  0  0
 15  6  1  0  0  0  0
  6 22  1  0  0  0  0
 24  7  2  0  0  0  0
  8 17  1  0  0  0  0
 25  8  2  0  0  0  0
 23  9  2  0  0  0  0
  9 25  1  0  0  0  0
 25 10  1  0  0  0  0
 13 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 13  2  0  0  0  0
 15 18  2  0  0  0  0
 20 16  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 26 24  1  0  0  0  0
 24 31  1  0  0  0  0
 28 27  2  0  0  0  0
 27 29  1  0  0  0  0
 32 28  1  0  0  0  0
 29 33  2  0  0  0  0
 30 32  2  0  0  0  0
 33 30  1  0  0  0  0
 30 35  1  0  0  0  0
 35 34  1  0  0  0  0
 34 11  1  6  0  0  0
 35 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03555

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NN(C=C1)C1=CC(Cl)=CC=C1[C@@H](OC1=CC(=NC(N)=N1)C1=CC=C(C=C1)C(=O)CO)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C24H19ClF3N5O3/c1-13-8-9-33(32-13)19-10-16(25)6-7-17(19)22(24(26,27)28)36-21-11-18(30-23(29)31-21)14-2-4-15(5-3-14)20(35)12-34/h2-11,22,34H,12H2,1H3,(H2,29,30,31)/t22-/m1/s1

> <INCHI_KEY>
KDVABMWWGATWDT-JOCHJYFZSA-N

> <FORMULA>
C24H19ClF3N5O3

> <MOLECULAR_WEIGHT>
517.89

> <EXACT_MASS>
517.1128517

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.01683219267857593

> <JCHEM_AVERAGE_POLARIZABILITY>
47.96686620439506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-{2-amino-6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl}phenyl)-2-hydroxyethan-1-one

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
4.670426724666667

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.05057212435801

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.765978302851922

> <JCHEM_PKA_STRONGEST_BASIC>
4.52739824054088

> <JCHEM_POLAR_SURFACE_AREA>
116.15

> <JCHEM_REFRACTIVITY>
128.5055

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.90e-03 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>
DBMET03555

> <NAME>
LP-951757

> <UNII>
G2KAQ22E7R

$$$$