117817422
  -OEChem-11142215353D

 40 41  0     1  0  0  0  0  0999 V2000
    3.3474   -4.5626    0.1022 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    3.0266   -1.5461 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5453    2.2088   -0.2723 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1727    3.7017    0.5210 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8667    1.8392    1.5559 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1568    0.6337    0.2740 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2439    2.4503   -0.5063 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    1.9872    0.1133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622    1.3905   -0.1095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442    1.7295    0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595   -0.4877   -0.0624 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166   -0.1736    0.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866   -2.7590    0.0391 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281    1.5179    0.1731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8356    0.5768   -0.1738 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2586    2.6231   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318    1.3829    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6471    1.0705    1.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218    0.0701   -1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639    1.1452    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586    0.8515   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -0.9284   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975   -2.3552   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840   -3.2193   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260   -4.5857   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -4.0942    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -5.0398   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    0.6723   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473   -0.2823    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743    2.9823    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337    2.4006   -0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988    1.8859    2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123    0.2369    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879    0.7386    1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017    0.9002   -2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857   -0.5580   -1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337   -0.5311   -1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -2.8810   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4465   -5.2955   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985   -6.1038   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
  9 31  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 21  2  0  0  0  0
 11 22  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  2  0  0  0  0
 13 23  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 38  1  0  0  0  0
 25 27  1  0  0  0  0
 25 39  1  0  0  0  0
 26 27  2  0  0  0  0
 27 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17097

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H](NC1=NC(=NC(N[C@H](C)C(F)(F)F)=N1)C1=CC=CC(Cl)=N1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1

> <INCHI_KEY>
QCZAWDGAVJMPTA-RNFRBKRXSA-N

> <FORMULA>
C14H13ClF6N6

> <MOLECULAR_WEIGHT>
414.74

> <EXACT_MASS>
414.0794411

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.144479221126738

> <JCHEM_AVERAGE_POLARIZABILITY>
33.8922498871956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
5.2457953559999995

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.250298684886294

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.89540885916478

> <JCHEM_PKA_STRONGEST_BASIC>
5.0380451130666195

> <JCHEM_POLAR_SURFACE_AREA>
75.62

> <JCHEM_REFRACTIVITY>
101.28730000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

$$$$