4836801
  -OEChem-06191313192D

 53 55  0     1  0  0  0  0  0999 V2000
    3.4030   -5.0218    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1107    4.0714    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5586    6.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -5.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -4.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.5218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.4782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2799    5.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.5218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7744    4.7100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.4782    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3312    3.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3017    5.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7799    4.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -3.6044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -2.9142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -1.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -2.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2296    3.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1191    4.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    3.8705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.8318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.8318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.6418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    1.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -0.3318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -6.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.2118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1388    5.2116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0266    4.1437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  1  0  0  0  0
  2 31  1  0  0  0  0
  3 21  2  0  0  0  0
  4 26  2  0  0  0  0
  5 27  2  0  0  0  0
  8 15  1  0  0  0  0
  8 26  1  0  0  0  0
  8 42  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
  9 45  1  0  0  0  0
 10 27  1  0  0  0  0
 10 31  2  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 31  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 24  1  0  0  0  0
 18 40  1  0  0  0  0
 19 25  2  0  0  0  0
 19 41  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 28  1  0  0  0  0
 23 30  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 28 46  1  0  0  0  0
 29 32  2  0  0  0  0
 29 47  1  0  0  0  0
 30 32  1  0  0  0  0
 30 48  1  0  0  0  0
 32 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4836801

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
849

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgQQQAAADAjF2ASxwYLAAAqoAiVSdHDCEBFlAhAIiJkIZMgIIDLglZGEIQhglgDIyYcdiICOEAAAQAAAAAAgAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[2-(2-amino-4-oxo-thiazol-5-yl)acetyl]amino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[2-(2-amino-4-oxo-5-thiazolyl)-1-oxoethyl]amino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

> <PUBCHEM_IUPAC_NAME>
3-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-(2-azanyl-4-oxidanylidene-1,3-thiazol-5-yl)ethanoylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[2-(2-amino-4-keto-2-thiazolin-5-yl)acetyl]amino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N5O5S2/c21-20-25-19(28)16(31-20)11-17(26)24-14-3-1-2-13(10-14)18(27)23-9-8-12-4-6-15(7-5-12)32(22,29)30/h1-7,10,16H,8-9,11H2,(H,23,27)(H,24,26)(H2,21,25,28)(H2,22,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
ZWHOFZUJPLSLDL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
475.098411

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21N5O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
475.54124

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)NC(=O)CC2C(=O)N=C(S2)N)C(=O)NCCC3=CC=C(C=C3)S(=O)(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)NC(=O)CC2C(=O)N=C(S2)N)C(=O)NCCC3=CC=C(C=C3)S(=O)(=O)N

> <PUBCHEM_CACTVS_TPSA>
208

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
475.098411

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
30

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  18  8
14  19  8
16  17  3
18  24  8
19  25  8
20  24  8
20  25  8
22  28  8
22  29  8
23  28  8
23  30  8
29  32  8
30  32  8

$$$$