58266779
  -OEChem-05201910273D

 43 46  0     0  0  0  0  0  0999 V2000
   -0.5968    0.3905    0.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2599   -0.9055   -0.8276 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8524    0.3192   -0.5239 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070    3.1614   -0.3266 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162   -2.0227   -0.2277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751    3.8266    0.5441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645    0.4209    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954    0.3572    0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506   -0.7519   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770    0.2166    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737   -0.8561   -1.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4019   -2.1965   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992    1.0653    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154    0.4145    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7116   -2.2768    0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873    1.1721   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691   -0.9344    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    2.4309    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975   -0.9551   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    2.5385   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028   -2.1551    0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062   -3.2930    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187   -3.1680    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    3.2010    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418    1.3207   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479    1.2625    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001   -0.4737    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423   -1.6854   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254   -0.6342   -1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0510   -1.7282   -2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698    0.0128   -2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4056    1.1374   -0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1502    0.2022    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162   -2.9894   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696   -2.4200    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6876   -1.7032    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5584   -1.9370    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9082   -3.3180    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7649    0.5929   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966    3.1471   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737   -2.2209    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126   -4.2566    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3606   -4.0443    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  3 39  1  0  0  0  0
  4 18  2  0  0  0  0
  4 20  1  0  0  0  0
  5 19  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14791

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1CCC(CC1)OC1=C(N=CC2=C1C1=C(N2)N=CC=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N5O/c1-2-23-8-5-12(6-9-23)24-17-14(10-19)21-11-15-16(17)13-4-3-7-20-18(13)22-15/h3-4,7,11-12H,2,5-6,8-9H2,1H3,(H,20,22)

> <INCHI_KEY>
XEZLBMHDUXSICI-UHFFFAOYSA-N

> <FORMULA>
C18H19N5O

> <MOLECULAR_WEIGHT>
321.384

> <EXACT_MASS>
321.158960252

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.706167958163164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1-ethylpiperidin-4-yl)oxy]-5,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
0.9559464274947438

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.500909709252245

> <JCHEM_PKA_STRONGEST_BASIC>
9.167315238482878

> <JCHEM_POLAR_SURFACE_AREA>
77.83

> <JCHEM_REFRACTIVITY>
91.12350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.27e-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

$$$$