Mrv1909 10052215572D          

 38 41  0  0  0  0            999 V2000
    5.5738    1.8181    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1446    1.2116    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    0.9917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    0.3317    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606   -0.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871    0.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    1.9008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    1.5603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467   -1.8156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.8156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321   -2.8882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549   -0.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    0.2488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5734    0.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    0.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734    1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880    1.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024    1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321   -0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    2.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639    2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321   -2.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774    2.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029   -0.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108   -0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    0.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -0.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    0.2399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1436    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733    0.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 14  5  1  1  0  0  0
  5 19  1  0  0  0  0
 38  6  1  0  0  0  0
 38  7  2  0  0  0  0
  9  8  1  0  0  0  0
 17  8  1  0  0  0  0
  8 24  1  0  0  0  0
 26  9  2  0  0  0  0
 10 19  1  0  0  0  0
 27 10  2  0  0  0  0
 25 11  2  0  0  0  0
 11 27  1  0  0  0  0
 27 12  1  0  0  0  0
 36 13  1  6  0  0  0
 15 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 15  2  0  0  0  0
 17 20  2  0  0  0  0
 22 18  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 25  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 28 26  1  0  0  0  0
 26 33  1  0  0  0  0
 30 29  2  0  0  0  0
 29 31  1  0  0  0  0
 34 30  1  0  0  0  0
 31 35  2  0  0  0  0
 32 34  2  0  0  0  0
 35 32  1  0  0  0  0
 32 37  1  0  0  0  0
 37 36  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14218

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H22ClF3N6O3/c1-13-8-9-35(34-13)20-11-16(26)6-7-17(20)22(25(27,28)29)38-21-12-19(32-24(31)33-21)15-4-2-14(3-5-15)10-18(30)23(36)37/h2-9,11-12,18,22H,10,30H2,1H3,(H,36,37)(H2,31,32,33)/t18-,22+/m0/s1

> <INCHI_KEY>
NCLGDOBQAWBXRA-PGRDOPGGSA-N

> <FORMULA>
C25H22ClF3N6O3

> <MOLECULAR_WEIGHT>
546.94

> <EXACT_MASS>
546.1394008

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.017742286281345887

> <JCHEM_AVERAGE_POLARIZABILITY>
51.01703725550861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.7584297824167234

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.055286374998015

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6883752808103616

> <JCHEM_PKA_STRONGEST_BASIC>
9.421649845498878

> <JCHEM_POLAR_SURFACE_AREA>
142.17

> <JCHEM_REFRACTIVITY>
135.45880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.48e-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>
DB14218

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Telotristat

> <SYNONYMS>
Telotristat

$$$$