U55
  Mrv0541 02231216512D          

 18 19  0  0  0  0            999 V2000
    2.1371    1.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    0.2601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371   -0.9774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -0.9774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208   -0.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064    0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353    0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498    0.6726    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642    1.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    1.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623   -0.0419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03307

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=NC(NC2=CC=C(C=C2)S(N)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N5O2S/c11-9-5-10(14-6-13-9)15-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H2,12,16,17)(H3,11,13,14,15)

> <INCHI_KEY>
FVFVVRPJERUECT-UHFFFAOYSA-N

> <FORMULA>
C10H11N5O2S

> <MOLECULAR_WEIGHT>
265.292

> <EXACT_MASS>
265.063345311

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6351756875847057

> <JCHEM_AVERAGE_POLARIZABILITY>
25.772826210344096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(6-aminopyrimidin-4-yl)amino]benzene-1-sulfonamide

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
0.4556811070000002

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.632894523830434

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.751262913086656

> <JCHEM_PKA_STRONGEST_BASIC>
6.371662089764354

> <JCHEM_POLAR_SURFACE_AREA>
123.99

> <JCHEM_REFRACTIVITY>
68.69380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03307

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03161

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(6-Amino-4-Pyrimidinyl)Amino]Benzenesulfonamide

$$$$