LIA
  Mrv0541 02241213512D          

 30 32  0  0  0  0            999 V2000
    1.6834    2.4004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    1.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    1.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545    1.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545    2.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    2.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600    1.1629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600    0.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -0.0746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -1.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545   -0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545   -0.0746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545   -2.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -2.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -3.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890   -3.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034   -3.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034   -2.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890   -2.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890   -1.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034   -0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -3.7871    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890   -4.6121    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689   -1.3121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    2.8129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123    3.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104    2.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9854    3.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08094

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(C(=O)C2=CN=C(NC3CCN(CC3)S(C)(=O)=O)N=C2N)C(F)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)

> <INCHI_KEY>
InChIKey=JRNJNYBQQYBCLE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
42.02550923019905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
441.128231285

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21F2N5O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2,3-difluoro-6-methoxyphenyl)carbonyl]-2-N-(1-methanesulfonylpiperidin-4-yl)pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
0.9526561023333338

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MASS>
441.452

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.61121964462471

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.544806629939654

> <JCHEM_PKA_STRONGEST_BASIC>
5.997402656745374

> <JCHEM_POLAR_SURFACE_AREA>
127.50999999999999

> <JCHEM_REFRACTIVITY>
108.67079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2,3-difluoro-6-methoxyphenyl)carbonyl]-2-N-(1-methanesulfonylpiperidin-4-yl)pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08094

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4-AMINO-2-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}PYRIMIDIN-5-YL)(2,3-DIFLUORO-6-METHOXYPHENYL)METHANONE

$$$$