Mrv1652310201623082D          

 32 35  0  0  1  0            999 V2000
   -3.2995    0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6585   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -1.4924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9280   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955   -1.9774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092   -2.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7556   -3.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693   -3.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368   -4.4388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904   -4.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767   -3.2828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9304   -2.9472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0166   -2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  1  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
  4 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 23 32  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11990

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CN2CCC3=C(C2)C=C(C=N3)C(F)(F)F)(C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H36F3N3O2/c1-16(2)23(7-4-19(11-23)29-21-6-9-32-14-22(21)31-3)15-30-8-5-20-17(13-30)10-18(12-28-20)24(25,26)27/h10,12,16,19,21-22,29H,4-9,11,13-15H2,1-3H3/t19-,21+,22-,23-/m1/s1

> <INCHI_KEY>
UNVWTBOGMHPKJM-CWKRKGSWSA-N

> <FORMULA>
C24H36F3N3O2

> <MOLECULAR_WEIGHT>
455.566

> <EXACT_MASS>
455.2759619

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
48.08416282551538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4S)-3-methoxy-N-[(1R,3S)-3-(propan-2-yl)-3-{[3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl]methyl}cyclopentyl]oxan-4-amine

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.276831769333331

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.16380611233358

> <JCHEM_POLAR_SURFACE_AREA>
46.62

> <JCHEM_REFRACTIVITY>
118.26639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S)-N-[(1R,3S)-3-isopropyl-3-{[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl}cyclopentyl]-3-methoxyoxan-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11990

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MK-0812

$$$$