7X5
  Mrv0541 02241213182D          

 28 31  0  0  0  0            999 V2000
    6.0128    2.0720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0128    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2983    3.3095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2983    4.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0128    4.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    4.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4417    4.5470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4417    5.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    5.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9426    5.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577    6.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9426    6.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    6.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4417    7.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1562    6.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1562    5.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8707    5.3720    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    3.3095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -0.4030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -0.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4088   -0.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838    0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694    0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694    1.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838    2.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2983    1.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2983    0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  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
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07253

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H15ClN4O4S/c1-28(24,25)12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)27-10-26-14/h2-9H,10H2,1H3,(H2,20,21,22,23)

> <INCHI_KEY>
QTFCKBFCXDAZIU-UHFFFAOYSA-N

> <FORMULA>
C18H15ClN4O4S

> <MOLECULAR_WEIGHT>
418.854

> <EXACT_MASS>
418.050253385

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.01537896671072112

> <JCHEM_AVERAGE_POLARIZABILITY>
39.58914005682469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N4-(5-chloro-2H-1,3-benzodioxol-4-yl)-N2-(3-methanesulfonylphenyl)pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.270417245

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.204760116059726

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.438879464404978

> <JCHEM_PKA_STRONGEST_BASIC>
4.193874249938443

> <JCHEM_POLAR_SURFACE_AREA>
102.44

> <JCHEM_REFRACTIVITY>
104.5295

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07253

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine

$$$$