11647372
  -OEChem-10051722553D

 51 55  0     0  0  0  0  0  0999 V2000
    0.5233    2.5222   -2.0699 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053    4.1334   -1.3609 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561   -5.6445   -0.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9686    3.2478    0.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560   -2.8628   -0.2564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    1.4547    0.3888 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    0.7467   -0.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169   -0.7181    0.0684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030    1.1399    0.1864 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455   -1.0799   -0.1452 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529    2.1677   -0.3674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -3.4530    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -3.7723   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958    1.0949   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693    2.8940    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -1.4906   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259    0.5855    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869   -4.7739   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054   -5.0766   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2221    1.8431    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7773    3.5465    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764    0.2443    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    0.0821    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.9873   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415    0.9899    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136   -1.1962    0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    2.9822   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2608    0.6173    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328   -1.5503    1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888   -0.6613    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056   -2.8022    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791   -3.6233    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -3.9717    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381   -3.3408   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3083    0.0225   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0721    1.3674   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3993    3.3353   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    3.0951    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811   -5.2735    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -4.6171   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581   -4.9217   -2.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153   -5.8000   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1687    1.6698   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448    1.4997    1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913    3.2137    2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6541    4.6342    1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114   -1.8976    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    3.2857   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    1.3009    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390   -2.5352    1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5034   -0.9650    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 18  1  0  0  0  0
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  9 22  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12904

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$