60143346
  -OEChem-05201910323D

 47 51  0     0  0  0  0  0  0999 V2000
    4.6015    1.9379   -1.8811 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    2.2925    0.2591 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6134    0.6162   -0.4821 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034    0.3957    1.9501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    1.5428   -0.6887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6791    2.4170    1.5267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646   -0.3855   -1.7847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618    2.8246   -0.3346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -3.3480   -0.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -3.9643    0.0414 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227   -1.0802    0.6015 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475    1.0400    2.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580   -0.3677    3.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -0.1246    3.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428    1.1728    1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039    0.6964    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -0.4897   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689   -1.7399   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179    0.8502   -1.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258   -2.0148   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290    3.1855    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970   -2.9770   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3448    1.4617   -2.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234   -1.1522   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -4.1233    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585   -0.4680   -1.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866    0.3420   -1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330    0.4419   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095   -0.2828    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466    1.3007   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668   -1.4062    2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392    0.0952    3.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    2.0019    3.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    1.1396    2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555    0.1444    4.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -0.9291    3.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    4.2208    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1534   -3.2057   -0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6212    0.7395   -3.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804    2.3220   -3.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2634    1.7944   -2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -3.9214    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358   -5.1864    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988   -3.8432   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961   -0.5522   -2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    0.8869   -2.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321   -0.2448    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  2  0  0  0  0
  6 21  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 25  1  0  0  0  0
 10 22  2  0  0  0  0
 11 24  2  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
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 13 32  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14885

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1N=CC(C2=C3N(N=CN=C3N3CCC3)C(C)=N2)=C1C1=NC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C19H17F3N8/c1-11-27-15(17-18(29-6-3-7-29)24-10-26-30(11)17)13-9-25-28(2)16(13)14-5-4-12(8-23-14)19(20,21)22/h4-5,8-10H,3,6-7H2,1-2H3

> <INCHI_KEY>
CLGCHUKGBICQTE-UHFFFAOYSA-N

> <FORMULA>
C19H17F3N8

> <MOLECULAR_WEIGHT>
414.396

> <EXACT_MASS>
414.152827068

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.13519519183746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[4-(azetidin-1-yl)-7-methylimidazo[4,3-f][1,2,4]triazin-5-yl]-1-methyl-1H-pyrazol-5-yl}-5-(trifluoromethyl)pyridine

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.3871804506666665

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.8875347344128155

> <JCHEM_POLAR_SURFACE_AREA>
77.03000000000002

> <JCHEM_REFRACTIVITY>
127.2004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$