Mrv0541 05041413532D          

 30 34  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    4.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    5.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    4.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    3.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    5.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300    6.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470    5.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    3.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    4.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    4.9858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    4.1027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    6.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    4.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  3  2  0  0  0  0
 14  4  2  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 20 15  1  0  0  0  0
 21 15  1  0  0  0  0
 22 13  1  0  0  0  0
 22 16  2  0  0  0  0
 23 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 17  1  0  0  0  0
 24 19  2  0  0  0  0
 25 18  2  0  0  0  0
 25 19  1  0  0  0  0
 26  5  1  0  0  0  0
 26  6  1  0  0  0  0
 26 17  1  0  0  0  0
 27  7  1  0  0  0  0
 27  8  1  0  0  0  0
 27 18  1  0  0  0  0
 28 14  1  0  0  0  0
 28 16  1  0  0  0  0
 28 19  1  0  0  0  0
 29  9  1  0  0  0  0
 29 10  1  0  0  0  0
 30 11  1  0  0  0  0
 30 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12904

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)C1=NC2=CC=CC=C2N1C1=NC(=NC(=N1)N1CCOCC1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2

> <INCHI_KEY>
HGVNLRPZOWWDKD-UHFFFAOYSA-N

> <FORMULA>
C19H21F2N7O2

> <MOLECULAR_WEIGHT>
417.4125

> <EXACT_MASS>
417.172479361

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.06851333209817854

> <JCHEM_AVERAGE_POLARIZABILITY>
40.782575967183305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]-2-(difluoromethyl)-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
3.3768082899999996

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.879032006046694

> <JCHEM_POLAR_SURFACE_AREA>
81.43

> <JCHEM_REFRACTIVITY>
117.84940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12904

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ZSTK-474

$$$$