5326
  -OEChem-10061700083D

 31 32  0     0  0  0  0  0  0999 V2000
    1.4467   -2.1155   -0.1092 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -2.8113    0.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390   -2.5307   -1.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069    1.1518   -0.4920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151   -2.1725    0.8478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829   -1.5570   -0.6697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -0.3195    1.3709 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    3.6791   -0.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388   -0.4142   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658    0.1161    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240    0.4151   -1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635    2.3048   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9780    1.4757    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    1.7744   -1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -1.2971    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879    0.3298   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956   -0.7172   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    0.4822    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284    2.2059    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718   -0.5088    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    0.0246   -1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734   -2.2237    1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221    1.8775    1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286    2.4102   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1966   -0.9194   -1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662    1.2595    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779    4.0650    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    4.2807   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7566    1.8074    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2681    2.7629   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925    2.9051    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  2  0  0  0  0
  7 15  2  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06821

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GPTONYMQFTZPKC-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COC1=CN=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)

> <INCHI_KEY>
GPTONYMQFTZPKC-UHFFFAOYSA-N

> <FORMULA>
C11H12N4O3S

> <MOLECULAR_WEIGHT>
280.3

> <EXACT_MASS>
280.063011436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.238214075487782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(5-methoxypyrimidin-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.22958954233333378

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.056920961685731

> <JCHEM_PKA_STRONGEST_BASIC>
1.977163645647217

> <JCHEM_POLAR_SURFACE_AREA>
107.2

> <JCHEM_REFRACTIVITY>
70.66409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kiron

> <JCHEM_VEBER_RULE>
0

$$$$