Mrv1909 02092002362D          

 30 32  0  0  0  0            999 V2000
   -2.7754    1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    0.9002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623    0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493    0.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493    1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623    2.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394    2.1467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741    1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741    0.9055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    1.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832    2.1442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056    2.1512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805    0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805   -0.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861   -0.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861   -1.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642   -2.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551   -1.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551   -0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800   -0.4898    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301   -2.1440    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983   -0.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2119   -0.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941    0.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936    0.4925    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859   -0.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107    1.2105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2119    0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
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 11 15  1  0  0  0  0
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 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
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 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 16 21  2  0  0  0  0
 20 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 26  2  0  0  0  0
  2 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08094

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(F)C(F)=C1C(=O)C1=CN=C(NC2CCN(CC2)S(C)(=O)=O)N=C1N

> <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>
JRNJNYBQQYBCLE-UHFFFAOYSA-N

> <FORMULA>
C18H21F2N5O4S

> <MOLECULAR_WEIGHT>
441.452

> <EXACT_MASS>
441.128231285

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.49752565443227886

> <JCHEM_AVERAGE_POLARIZABILITY>
42.28895839295639

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2,3-difluoro-6-methoxybenzoyl)-N2-(1-methanesulfonylpiperidin-4-yl)pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
0.9526561023333338

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.611219644625233

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.544806631734868

> <JCHEM_PKA_STRONGEST_BASIC>
6.012419848123267

> <JCHEM_POLAR_SURFACE_AREA>
127.50999999999999

> <JCHEM_REFRACTIVITY>
108.67079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-5H-pyrrole-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08094

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
RO-4584820

$$$$