Mrv1909 09262218272D          

 41 45  0  0  1  0            999 V2000
    0.2736   -0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5475    0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8475   -1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8619   -0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9861    0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    0.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896   -0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1592   -0.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291   -1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639    0.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5493   -0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    0.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894   -1.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037   -0.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459    0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540   -1.6873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2888    0.3041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0225   -0.6872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5438    1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539   -0.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186    2.4549    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3654    1.5585    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222    1.7080    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619   -0.3003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8872   -0.9417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2205    0.6742    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5260   -1.3461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299    0.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603   -0.2526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641   -2.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507   -0.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459   -1.0775    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333   -0.8668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033    0.9086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564   -2.4549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6177    1.0606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  9  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17 12  2  0  0  0  0
 18  4  1  0  0  0  0
 18 13  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  2  0  0  0  0
 20  7  1  0  0  0  0
 20  8  1  0  0  0  0
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 21 13  1  0  0  0  0
 22  6  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 16  1  0  0  0  0
 25 20  1  0  0  0  0
 26 24  1  0  0  0  0
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 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 25  1  0  0  0  0
 31 25  1  0  0  0  0
 23 32  1  6  0  0  0
 33  9  1  0  0  0  0
 33 10  1  0  0  0  0
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 34 15  1  0  0  0  0
 34 16  1  0  0  0  0
 37 32  1  0  0  0  0
 37 34  1  0  0  0  0
 37 35  2  0  0  0  0
 37 36  2  0  0  0  0
 38  1  1  0  0  0  0
 39  2  1  0  0  0  0
 21 40  1  1  0  0  0
 22 41  1  1  0  0  0
M  END
> <DATABASE_ID>
DB17015

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(CN1CCC(CC1)C(F)(F)F)=C(\[H])C1=CC2=C(C[C@]3([H])CC[C@]([H])(C2)[C@@]32CN(CC(F)(F)F)S(=O)(=O)N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H31F6N3O2S/c26-24(27,28)16-34-15-23(32-37(34,35)36)21-5-6-22(23)14-19-12-17(3-4-18(19)13-21)2-1-9-33-10-7-20(8-11-33)25(29,30)31/h1-4,12,20-22,32H,5-11,13-16H2/b2-1+/t21-,22+,23+/m0/s1

> <INCHI_KEY>
NKHUILHBYOOZDF-NCOIWELASA-N

> <FORMULA>
C25H31F6N3O2S

> <MOLECULAR_WEIGHT>
551.59

> <EXACT_MASS>
551.204117402

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8712087139764187

> <JCHEM_AVERAGE_POLARIZABILITY>
51.90496825902557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,3R,10'S)-5-(2,2,2-trifluoroethyl)-5'-[(1E)-3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-en-1-yl]spiro[1lambda6,2,5-thiadiazolidine-3,13'-tricyclo[8.2.1.0^{3,8}]tridecane]-3'(8'),4',6'-triene-1,1-dione

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
4.538204823383781

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.883087355556924

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.821681518157298

> <JCHEM_PKA_STRONGEST_BASIC>
7.836154042713728

> <JCHEM_POLAR_SURFACE_AREA>
52.65

> <JCHEM_REFRACTIVITY>
130.0026

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.46e-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>
DB17015

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MRK-003

> <SYNONYMS>
(1'R,4R)-2-(2,2,2-trifluoroethyl)-5'-[(E)-3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide

$$$$