Mrv1909 09262218362D          

 35 38  0  0  1  0            999 V2000
    0.4815   -0.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -0.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874    2.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510    1.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755    0.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632    1.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223   -0.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586    0.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101   -0.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465   -0.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707    1.0311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1586    0.8859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5026    0.4004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9461    0.1368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5950    1.3216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9389    0.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697   -0.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3147    0.5456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0997   -1.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6061   -2.2427    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.0850    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484   -2.0977    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525   -0.5144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4071    1.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510    0.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    0.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761   -1.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904    0.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563    1.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829    1.1764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564    0.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753    2.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 13 14  1  0  0  0  0
 15  8  1  0  0  0  0
 13 15  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  9  1  0  0  0  0
 20  1  1  6  0  0  0
 20 10  1  0  0  0  0
 14 20  1  0  0  0  0
 20 16  1  0  0  0  0
 21  2  1  6  0  0  0
 21 11  1  0  0  0  0
 15 21  1  0  0  0  0
 21 17  1  0  0  0  0
 22 12  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 16 26  1  6  0  0  0
 26 19  2  0  0  0  0
 27  3  1  0  0  0  0
 17 27  1  0  0  0  0
 27 18  1  0  0  0  0
 28 18  2  0  0  0  0
 19 29  1  4  0  0  0
 30 12  1  0  0  0  0
 30 19  1  0  0  0  0
 13 31  1  6  0  0  0
 14 32  1  1  0  0  0
 15 33  1  1  0  0  0
 16 34  1  1  0  0  0
 17 35  1  1  0  0  0
M  END
> <DATABASE_ID>
DB17016

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])N(C)C(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)N=C(O)OCC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C22H31F3N2O3/c1-20-10-8-15-13(4-7-17-21(15,2)11-9-18(28)27(17)3)14(20)5-6-16(20)26-19(29)30-12-22(23,24)25/h9,11,13-17H,4-8,10,12H2,1-3H3,(H,26,29)/t13-,14-,15-,16-,17+,20-,21+/m0/s1

> <INCHI_KEY>
OGBFNZPDLOPGEO-OCWMMRLVSA-N

> <FORMULA>
C22H31F3N2O3

> <MOLECULAR_WEIGHT>
428.496

> <EXACT_MASS>
428.228677355

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00026173466470933777

> <JCHEM_AVERAGE_POLARIZABILITY>
43.79003232288099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(4aR,4bS,6aS,7S,9aS,9bS,11aR)-1,4a,6a-trimethyl-2-oxo-1H,2H,4aH,4bH,5H,6H,6aH,7H,8H,9H,9aH,9bH,10H,11H,11aH-indeno[5,4-f]quinolin-7-yl](2,2,2-trifluoroethoxy)carboximidic acid

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.4458290479999985

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7567745581209104

> <JCHEM_PKA_STRONGEST_BASIC>
1.696902311084433

> <JCHEM_POLAR_SURFACE_AREA>
62.13000000000001

> <JCHEM_REFRACTIVITY>
106.8094

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-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>
DB17016

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MK-4541

> <SYNONYMS>
2,2,2-trifluoroethyl N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]carbamate

$$$$