132207249
  -OEChem-09212116523D

 51 54  0     0  0  0  0  0  0999 V2000
   -5.9810   -1.6032    1.3290 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2467    0.3287    0.3670 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -4.0383    0.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074   -0.6774   -0.6751 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -2.1136    0.0327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134    0.9271   -0.3797 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561    0.2000   -0.0214 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    2.4606   -0.0838 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036    2.7608    0.1277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451    0.3230   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1344   -0.2749   -1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541    0.8809    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9352   -1.2676   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695   -0.1088    1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3454   -0.6643    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778   -0.3699   -0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046   -1.4229   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221   -1.0746   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249   -1.8844    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7445   -3.0703   -1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3143   -3.2214    1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871   -4.3441   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993    1.1369   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034    3.5536   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    4.0964    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    4.6447   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0694    4.8230    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581    1.1455   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944   -0.7690   -2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8019    0.5401   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650    1.7787    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820    1.2041    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8321   -1.5669   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584   -2.1840   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305   -0.9328    1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5361    0.3932    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002   -1.6191   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243   -2.4546   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -1.3173    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611   -1.3064    1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   -3.3316   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015   -2.6110   -1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2554   -3.0585    1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362   -3.7561    1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038   -4.8860    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424   -5.0119   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630    3.4896   -0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335    5.6843   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105    4.5591    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7919    4.5799   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    5.9066    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16733

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NN(C=C1)C1=NC(NC2CCC(F)(F)CC2)=CC(=N1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24F2N6O/c1-13-4-7-26(24-13)17-22-15(21-14-2-5-18(19,20)6-3-14)12-16(23-17)25-8-10-27-11-9-25/h4,7,12,14H,2-3,5-6,8-11H2,1H3,(H,21,22,23)

> <INCHI_KEY>
OVLIDRAJVMUEMC-UHFFFAOYSA-N

> <FORMULA>
C18H24F2N6O

> <MOLECULAR_WEIGHT>
378.428

> <EXACT_MASS>
378.197965743

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00520756218107768

> <JCHEM_AVERAGE_POLARIZABILITY>
39.17818101867024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4,4-difluorocyclohexyl)-2-(3-methyl-1H-pyrazol-1-yl)-6-(morpholin-4-yl)pyrimidin-4-amine

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.783073476666667

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.7245699001021753

> <JCHEM_POLAR_SURFACE_AREA>
68.1

> <JCHEM_REFRACTIVITY>
101.55539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-(morpholin-4-yl)pyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

$$$$