7X4
  Mrv0541 02241213182D          

 28 31  0  0  0  0            999 V2000
    6.3798    3.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    3.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    4.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    4.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    4.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    4.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    5.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    5.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3097    5.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248    6.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3097    6.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    6.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    7.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5233    6.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5233    5.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2377    5.4960    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    3.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.1040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2790    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259   -0.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7759   -0.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    2.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  2  0  0  0  0
  1 27  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07252

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H14ClN5O4S/c18-12-4-5-13-16(27-9-26-13)15(12)22-14-6-7-20-17(23-14)21-10-2-1-3-11(8-10)28(19,24)25/h1-8H,9H2,(H2,19,24,25)(H2,20,21,22,23)

> <INCHI_KEY>
TZHCXOMEOHEZDX-UHFFFAOYSA-N

> <FORMULA>
C17H14ClN5O4S

> <MOLECULAR_WEIGHT>
419.842

> <EXACT_MASS>
419.045502358

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.014211343819365327

> <JCHEM_AVERAGE_POLARIZABILITY>
38.98464470003306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.036139472333333

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.747083780181715

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.235375152334754

> <JCHEM_PKA_STRONGEST_BASIC>
4.1766861827560335

> <JCHEM_POLAR_SURFACE_AREA>
128.46

> <JCHEM_REFRACTIVITY>
102.6838

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07252

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzenesulfonamide

$$$$