67208487
  -OEChem-03312316013D

 37 39  0     1  0  0  0  0  0999 V2000
   -2.7681   -2.6638   -0.8595 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029   -2.0812    0.6668 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4789   -1.4280   -1.3828 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6399    0.8384    0.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    0.7336   -0.2542 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.0181    0.9464   -0.4462 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2091   -1.1797    0.6696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901    1.9071    0.5775 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887   -2.4697    1.1420 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    2.0059   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523   -0.5231   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    1.8279   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381   -0.3422    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6785    0.7732   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841    0.7244   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673   -1.2981    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -0.4166   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540    1.8501    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -0.3968   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100   -0.0495    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856    0.7791    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237   -1.6133   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1632    2.0759    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155    2.4194    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302    2.7364   -0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603   -1.1899   -0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880   -1.0001    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3841    2.7802   -1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    1.5243   -2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627   -1.3230   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    2.7757    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7855    0.0710    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554   -2.8445    0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313   -3.1343    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7505    2.3322    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9809    2.8784    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2458    1.9626    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  2  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8 18  2  0  0  0  0
  8 21  1  0  0  0  0
  9 16  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 32  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03655

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=NC=C(C=C1C(F)(F)F)N1CCC2=NC=NC(N)=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14F3N5O/c1-23-13-10(14(15,16)17)4-8(5-19-13)22-3-2-11-9(6-22)12(18)21-7-20-11/h4-5,7H,2-3,6H2,1H3,(H2,18,20,21)

> <INCHI_KEY>
CXWIPLRSXWINQI-UHFFFAOYSA-N

> <FORMULA>
C14H14F3N5O

> <MOLECULAR_WEIGHT>
325.295

> <EXACT_MASS>
325.11504458

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.27524693830530883

> <JCHEM_AVERAGE_POLARIZABILITY>
29.678279499137354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-amine

> <JCHEM_LOGP>
1.814458255

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.583236244496895

> <JCHEM_POLAR_SURFACE_AREA>
77.16000000000001

> <JCHEM_REFRACTIVITY>
80.10270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$