51346982
  -OEChem-04192414422D

 50 53  0     0  0  0  0  0  0999 V2000
   10.6603   -0.0950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.0950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6602   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -3.1338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -3.1338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211   -2.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391   -2.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315   -1.9912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7288   -1.9912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 10  1  0  0  0  0
  3 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  2  0  0  0  0
  9 26  2  0  0  0  0
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 10 50  1  0  0  0  0
 11 32  3  0  0  0  0
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 12 35  1  0  0  0  0
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 13 17  1  0  0  0  0
 14 20  2  0  0  0  0
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 15 36  1  0  0  0  0
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 17 22  2  0  0  0  0
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 23 27  2  0  0  0  0
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 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 28 30  1  0  0  0  0
 28 44  1  0  0  0  0
 29 31  2  0  0  0  0
 29 45  1  0  0  0  0
 30 33  2  0  0  0  0
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 31 33  1  0  0  0  0
 31 47  1  0  0  0  0
 33 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51346982

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
790

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABEAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHgIYQAAADA7BmCQ11oYIEACyBiRDZDCyBAsxp8AdyAAOb4iIriLBk5OEMAhkwBHIyA+Q0MIOqAAAYAAQCABQAADAACAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-chloro-4-[[4-cyano-3-phenyl-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfamic acid [2-chloro-4-[[4-cyano-3-phenyl-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-chloro-4-[[4-cyano-3-phenyl-<I>N</I>-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate

> <PUBCHEM_IUPAC_NAME>
[2-chloro-4-[[4-cyano-3-phenyl-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-chloranyl-4-[[(4-cyano-3-phenyl-phenyl)-(1,2,4-triazol-4-yl)amino]methyl]phenyl] sulfamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfamic acid [2-chloro-4-[[4-cyano-3-phenyl-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17ClN6O3S/c23-21-10-16(6-9-22(21)32-33(25,30)31)13-29(28-14-26-27-15-28)19-8-7-18(12-24)20(11-19)17-4-2-1-3-5-17/h1-11,14-15H,13H2,(H2,25,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
LYLIBHXDMFMNJP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
480.0771373

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17ClN6O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
480.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=C(C=CC(=C2)N(CC3=CC(=C(C=C3)OS(=O)(=O)N)Cl)N4C=NN=C4)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=C(C=CC(=C2)N(CC3=CC(=C(C=C3)OS(=O)(=O)N)Cl)N4C=NN=C4)C#N

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
480.0771373

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
13  17  8
14  20  8
14  21  8
15  16  8
16  18  8
17  22  8
18  22  8
19  28  8
19  29  8
20  23  8
21  24  8
23  27  8
24  27  8
28  30  8
29  31  8
30  33  8
31  33  8
7  25  8
7  26  8
8  25  8
8  9  8
9  26  8

$$$$