58507717
  -OEChem-05201910303D

 49 52  0     0  0  0  0  0  0999 V2000
    3.3785    0.0224    2.8246 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145    1.1056    2.1592 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6096   -1.0631    2.1764 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707    4.7454    0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194   -4.7678    0.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809    2.3332   -0.2595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796   -2.3343   -0.2122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191   -0.0005   -0.2323 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503   -1.2017   -0.4127 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497    1.1978   -0.4385 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973   -0.0236   -2.0924 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1925   -0.0205   -1.1672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4412    2.3329   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981    3.4999    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459   -3.6035   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2320   -2.3680    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024    3.6755   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733    4.7799   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0740   -3.5601    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940   -4.7302   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850    1.1210   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845   -1.1230   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505   -0.0024   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.0045   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    0.0049    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631   -0.0187   -1.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061    0.0001    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.0173    1.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859   -0.0140   -0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414    3.5504    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3536    3.4341    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979    2.1560    0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064    1.5474   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331   -1.4624    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875   -2.4554    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138   -3.8060    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4325   -3.5713   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0756    3.7221   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691    3.8192   -1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    4.9301   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    5.6444    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -5.6936   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415   -4.6156   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4327   -3.4381   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9511   -3.6574    0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606   -0.0271   -2.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9908    0.0058    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679    0.4049   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.0253   -2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
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  4 17  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB14846

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC=C(C2=NC(=NC(=N2)N2CCOCC2)N2CCOCC2)C(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22)

> <INCHI_KEY>
ADGGYDAFIHSYFI-UHFFFAOYSA-N

> <FORMULA>
C17H20F3N7O2

> <MOLECULAR_WEIGHT>
411.389

> <EXACT_MASS>
411.163057401

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.50420248254895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.716070418333333

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.7303030292118375

> <JCHEM_POLAR_SURFACE_AREA>
102.52

> <JCHEM_REFRACTIVITY>
113.66159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.08e-01 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

$$$$