5288708
  -OEChem-11191918093D

 38 40  0     0  0  0  0  0  0999 V2000
   -5.5801   -0.2949    0.3956 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    2.7821   -0.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7483   -1.5395    1.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2591    0.9076    0.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4867    1.6088   -0.2402 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    0.9326    0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0078   -0.5671   -1.2366 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7172   -0.5392    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765    0.3682   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    0.2656   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973    1.7639   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755    0.0658    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772    0.0774    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461    0.6428    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8378   -1.9069    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316   -0.2523   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510    1.3831    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9380   -0.9636    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891    1.6711    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762   -0.6758    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1258   -2.4528    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2617   -1.6334    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3545   -1.6435   -1.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555    2.3609   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -0.9644    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707   -2.5484    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    0.3797   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539    1.9131   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633    2.1998    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468   -1.9970    0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7728    2.7022   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -1.5186    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534   -3.5254    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -2.0836    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3514    0.2270   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4311   -1.2755   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0264   -1.9679   -2.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1423   -2.5086   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7 23  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 26  1  0  0  0  0
 16 22  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08122

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]\C(NC1=CC=C(C=C1)S(=O)(=O)NC)=C1\C(=O)NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N3O3S/c1-17-23(21,22)12-8-6-11(7-9-12)18-10-14-13-4-2-3-5-15(13)19-16(14)20/h2-10,17-18H,1H3,(H,19,20)/b14-10-

> <INCHI_KEY>
IKASAFLVQIJQOK-UVTDQMKNSA-N

> <FORMULA>
C16H15N3O3S

> <MOLECULAR_WEIGHT>
329.374

> <EXACT_MASS>
329.083412051

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
34.21863627728699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-4-({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}amino)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.335687431666666

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.331345399381732

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.637907681985128

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3171062210681055

> <JCHEM_POLAR_SURFACE_AREA>
87.3

> <JCHEM_REFRACTIVITY>
90.98560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2lambda5-triaz-1-en-2-yn-1-ide hydrate diiron

> <JCHEM_VEBER_RULE>
0

$$$$