GS7
  Mrv0541 02241213412D          

 34 37  0  0  0  0            999 V2000
   -0.8528    1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    1.0544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673    1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673    0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519   -0.0256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519    1.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528   -0.1831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761   -0.1831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761   -1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906   -1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051   -1.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -2.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761   -2.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906   -2.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761   -3.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906   -3.8956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051   -4.3081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031   -3.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673    3.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528    3.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528    4.7669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    3.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761    3.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761    4.7669    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    3.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761    2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528    2.2919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 34  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 33  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07845

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(NC2=NC3=C(C=CN3)C(NC3=CC=CC(F)=C3C(N)=O)=N2)C=CC(CS(C)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21FN6O4S/c1-33-17-10-12(11-34(2,31)32)6-7-15(17)27-22-28-20-13(8-9-25-20)21(29-22)26-16-5-3-4-14(23)18(16)19(24)30/h3-10H,11H2,1-2H3,(H2,24,30)(H3,25,26,27,28,29)

> <INCHI_KEY>
VGYXXQRDIVRILX-UHFFFAOYSA-N

> <FORMULA>
C22H21FN6O4S

> <MOLECULAR_WEIGHT>
484.503

> <EXACT_MASS>
484.132902085

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0363531045509539

> <JCHEM_AVERAGE_POLARIZABILITY>
47.965042561397354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-fluoro-6-[(2-{[4-(methanesulfonylmethyl)-2-methoxyphenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.4071703473333326

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.173671357196177

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.558407470502114

> <JCHEM_PKA_STRONGEST_BASIC>
4.604788431493722

> <JCHEM_POLAR_SURFACE_AREA>
152.09

> <JCHEM_REFRACTIVITY>
125.75589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07845

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide

$$$$