KIQ
  Mrv0541 02241213492D          

 33 36  0  0  0  0            999 V2000
   -1.0379    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524    1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234    1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911   -0.1224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8200   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911   -1.7724    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055   -1.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345   -1.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489   -1.7724    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345   -0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489   -0.1224    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055   -0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -0.5349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3234   -1.3599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524    1.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668    0.7026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813    1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804    0.9576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1653    0.2901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9353   -1.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1903   -1.9466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7199   -0.9070    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1507   -1.4169    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958   -0.1224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813   -0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968    0.1696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823   -0.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  2 20  2  0  0  0  0
  3 31  1  0  0  0  0
  3 21  1  0  0  0  0
  4 26  1  0  0  0  0
  4 30  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 16  1  6  0  0  0
  7 17  1  0  0  0  0
  7 32  1  1  0  0  0
  8 14  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 33  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 30  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08044

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(N)CC(=CC[C@]1([H])C1=CC(F)=C(F)C=C1F)C(=O)N1CCN2C(C1)=NN=C2C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C19H17F6N5O/c20-12-7-14(22)13(21)6-11(12)10-2-1-9(5-15(10)26)17(31)29-3-4-30-16(8-29)27-28-18(30)19(23,24)25/h1,6-7,10,15H,2-5,8,26H2/t10-,15+/m1/s1

> <INCHI_KEY>
NVVSPGQEXMJZIR-BMIGLBTASA-N

> <FORMULA>
C19H17F6N5O

> <MOLECULAR_WEIGHT>
445.3616

> <EXACT_MASS>
445.133729421

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.997731307005847

> <JCHEM_AVERAGE_POLARIZABILITY>
38.81682799710684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,6R)-3-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
1.8404983833333337

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.643140697538609

> <JCHEM_POLAR_SURFACE_AREA>
77.04000000000002

> <JCHEM_REFRACTIVITY>
100.3694

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08044

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ABT-341

> <SYNONYMS>
(1S,6R)-3-{[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-(2,4,5-TRIFLUOROPHENYL)CYCLOHEX-3-EN-1-AMINE

$$$$