Mrv1909 10052216182D          

 35 38  0  0  0  0            999 V2000
    5.5741    1.8181    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    1.2116    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    0.9917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    0.3317    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608   -0.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589    1.9008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152    1.5603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469   -1.8156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180   -1.8156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323   -2.8882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548   -0.4199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597    0.2488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5735    0.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    0.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883    0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882    1.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026    1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323   -0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842    2.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640    2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323   -2.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775    2.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030   -0.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106   -0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269    0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    0.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255   -0.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.6547    0.0000 C   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
 34 11  1  6  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
M  END
> <DATABASE_ID>
DBMET03553

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H22ClF3N6O/c1-14-9-11-34(33-14)20-12-17(25)6-7-18(20)22(24(26,27)28)35-21-13-19(31-23(30)32-21)16-4-2-15(3-5-16)8-10-29/h2-7,9,11-13,22H,8,10,29H2,1H3,(H2,30,31,32)/t22-/m1/s1

> <INCHI_KEY>
NHICBDRWNHPOIO-JOCHJYFZSA-N

> <FORMULA>
C24H22ClF3N6O

> <MOLECULAR_WEIGHT>
502.93

> <EXACT_MASS>
502.1495715

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0222007929754302

> <JCHEM_AVERAGE_POLARIZABILITY>
48.29352260488923

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[4-(2-aminoethyl)phenyl]-6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
5.344456892999999

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.058656966818308

> <JCHEM_PKA_STRONGEST_BASIC>
9.760066779019489

> <JCHEM_POLAR_SURFACE_AREA>
104.86999999999999

> <JCHEM_REFRACTIVITY>
129.62890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e-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>
DBMET03553

> <NAME>
M1 telotristat

$$$$