7X6
  Mrv0541 02241213182D          

 29 32  0  0  0  0            999 V2000
    5.8100    2.3118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    3.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955    3.5493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955    4.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    4.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5245    4.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390    4.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390    5.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5245    6.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7399    5.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2549    6.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7399    7.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5245    6.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390    7.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534    6.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534    6.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6679    5.6118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5245    3.5493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -0.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955   -0.5757    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830   -1.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080    0.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811   -0.1632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811    0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666    1.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666    1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811    2.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955    1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955    1.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07254

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)NC1=CC(NC2=NC(NC3=C(Cl)C=CC4=C3OCO4)=CC=N2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16ClN5O4S/c1-29(25,26)24-12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)28-10-27-14/h2-9,24H,10H2,1H3,(H2,20,21,22,23)

> <INCHI_KEY>
KQGTYXRWSIBDOZ-UHFFFAOYSA-N

> <FORMULA>
C18H16ClN5O4S

> <MOLECULAR_WEIGHT>
433.869

> <EXACT_MASS>
433.061152422

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.02492711942752155

> <JCHEM_AVERAGE_POLARIZABILITY>
40.8892634537345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-({4-[(5-chloro-2H-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)phenyl]methanesulfonamide

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
2.803247885

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.981358931175448

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.904503515005752

> <JCHEM_PKA_STRONGEST_BASIC>
4.429490069119934

> <JCHEM_POLAR_SURFACE_AREA>
114.47

> <JCHEM_REFRACTIVITY>
107.20909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07254

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[3-[[4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL]AMINO]PHENYL]METHANESULFONAMIDE

$$$$