11974440
  -OEChem-10051721133D

 48 51  0     1  0  0  0  0  0999 V2000
   -5.4823   -1.8054   -1.0366 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0696    3.3681    0.6889 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6970    2.8456   -0.4784 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127    2.9370   -1.0713 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1410    2.9337    1.0381 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4922    2.3736   -0.0965 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167   -3.4726   -0.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210   -1.6626    0.3745 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530    0.1849    0.1495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952   -1.6646    2.1066 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481   -1.2514   -0.2415 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3595    0.0289   -0.3695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058   -0.9112   -0.2517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2400   -1.1323    1.1306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0446   -2.0993    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814   -0.3449   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687   -1.7922   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320   -0.9984   -1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437   -0.0277   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837   -2.3828   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874   -0.3935    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832   -2.2191    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296    0.6888    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731   -1.1431    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3742   -0.5391   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0352    1.2880    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3826    0.8770   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1685    2.1003    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5073    0.2734   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566    2.3482   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4045    1.5930   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034   -1.9021   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675   -0.1754    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590   -2.0636    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -3.1324    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   -0.4704   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7265    0.7316   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581   -0.7958   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -0.0646    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380   -0.5822    2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -3.0025   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775   -2.6716    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884    0.9898   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182    1.5636    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627   -1.0083    2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137   -2.5218    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839    1.7019    0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4694   -0.1213   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 28  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 20  2  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  2  0  0  0  0
 12 27  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 25 29  2  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 31  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08044

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NVVSPGQEXMJZIR-BMIGLBTASA-N/SDF?record_type=3d

> <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

$$$$