58557659
  -OEChem-08271917273D

 46 49  0     1  0  0  0  0  0999 V2000
    7.0564    1.0451    0.3037 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779    1.7350   -0.3001 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3970    0.9503    1.7150 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522   -0.1070   -2.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -0.9562   -0.7095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808    0.6729   -0.1420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529    2.5652    0.4191 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037   -0.8869    0.0377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0272    1.8052    0.5097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8198   -0.3813   -0.1766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814   -1.9005    0.2101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5912   -0.8776   -0.8755 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2708   -1.5411    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.7325   -1.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0624   -1.9816    1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602    0.4330   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -0.6150   -0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354   -3.0070    2.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431    1.6171   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140    1.9617    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6413   -0.0892   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269    0.5351    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9229    2.5006    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896   -1.3950   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135   -0.5931   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2610   -1.5537   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7328    0.7966    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755   -2.8894   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228   -1.3143   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -0.7848    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -2.4189    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7997   -1.5250   -2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    0.2322   -2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251   -1.0147    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780   -2.2707    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -2.7138    2.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -3.1131    3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277   -3.9899    1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137    1.8418   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735   -1.2737    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879    3.5366    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067   -2.1615   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9479   -1.3360    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292   -0.7075   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8066   -0.2269   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8946   -2.3985   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB15091

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@@H]1CN(C[C@@H]1C1=CN=C2C=NC3=C(C=CN3)N12)C(=O)NCC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1

> <INCHI_KEY>
WYQFJHHDOKWSHR-MNOVXSKESA-N

> <FORMULA>
C17H19F3N6O

> <MOLECULAR_WEIGHT>
380.375

> <EXACT_MASS>
380.157243745

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.09280608215689

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4R)-3-ethyl-4-{1,5,7,10-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,7,9,11-pentaen-12-yl}-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
0.8463130729999997

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.6848449943767

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.993118922478569

> <JCHEM_PKA_STRONGEST_BASIC>
4.10991023290036

> <JCHEM_POLAR_SURFACE_AREA>
78.32

> <JCHEM_REFRACTIVITY>
93.03380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R)-3-ethyl-4-{1,5,7,10-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,7,9,11-pentaen-12-yl}-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$