Mrv1909 10052216212D          

 35 38  0  0  0  0            999 V2000
    5.5744    1.8180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    1.2116    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736    0.9916    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736    0.3317    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -0.5763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592    1.9008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1155    1.5603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472   -1.8155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183   -1.8155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325   -2.8881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544   -0.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    0.2488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5738    0.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453    0.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885    0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472   -0.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884    1.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325   -0.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183   -0.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    2.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325   -2.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778    2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033   -0.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    0.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251   -0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    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
 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
M  END
> <DATABASE_ID>
DBMET03554

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H21ClF3N5O2/c1-14-8-10-33(32-14)20-12-17(25)6-7-18(20)22(24(26,27)28)35-21-13-19(30-23(29)31-21)16-4-2-15(3-5-16)9-11-34/h2-8,10,12-13,22,34H,9,11H2,1H3,(H2,29,30,31)/t22-/m1/s1

> <INCHI_KEY>
XQQXUOXJRAOKJU-JOCHJYFZSA-N

> <FORMULA>
C24H21ClF3N5O2

> <MOLECULAR_WEIGHT>
503.91

> <EXACT_MASS>
503.1335871

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.02500994254800319

> <JCHEM_AVERAGE_POLARIZABILITY>
47.7460318411311

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
5.451338689666666

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.269901745356947

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.642762878811148

> <JCHEM_PKA_STRONGEST_BASIC>
4.705815961054146

> <JCHEM_POLAR_SURFACE_AREA>
99.08

> <JCHEM_REFRACTIVITY>
127.9714

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e-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>
DBMET03554

> <NAME>
M2 telotristat

$$$$