51346989
  -OEChem-05042402292D

 54 57  0     0  0  0  0  0  0999 V2000
   11.5263   -2.9806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0263   -3.8466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0263   -2.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -4.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -4.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211   -3.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391   -3.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -3.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315   -3.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7288   -3.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    5.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    3.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -2.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 32  1  0  0  0  0
  3 34  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 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
 10 33  3  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 37  1  0  0  0  0
 17 20  2  0  0  0  0
 17 38  1  0  0  0  0
 18 27  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 39  1  0  0  0  0
 21 25  1  0  0  0  0
 21 40  1  0  0  0  0
 22 26  2  0  0  0  0
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 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 29  2  0  0  0  0
 25 44  1  0  0  0  0
 26 29  1  0  0  0  0
 26 45  1  0  0  0  0
 27 30  1  0  0  0  0
 27 46  1  0  0  0  0
 28 31  2  0  0  0  0
 28 47  1  0  0  0  0
 30 32  2  0  0  0  0
 30 48  1  0  0  0  0
 31 32  1  0  0  0  0
 31 49  1  0  0  0  0
 34 50  1  0  0  0  0
 34 51  1  0  0  0  0
 34 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51346989

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
792

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHgAYQAAADAzBmAY31oYIFACyBiRDZDCyDAsxooAdyAAObIiMriLEsZuEMChkwBHI6A+Q0PIOqAAAQAAQAABQAACAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20N6O4S/c1-32-21-10-5-18(6-11-21)23-12-20(7-4-19(23)13-24)29(28-15-26-27-16-28)14-17-2-8-22(9-3-17)33-34(25,30)31/h2-12,15-16H,14H2,1H3,(H2,25,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
NGRUXADTVRQEHA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
476.12667431

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20N6O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
476.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=C(C=CC(=C2)N(CC3=CC=C(C=C3)OS(=O)(=O)N)N4C=NN=C4)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=C(C=CC(=C2)N(CC3=CC=C(C=C3)OS(=O)(=O)N)N4C=NN=C4)C#N

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.12667431

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  16  8
13  17  8
14  21  8
14  22  8
15  16  8
15  19  8
17  20  8
18  27  8
18  28  8
19  20  8
21  25  8
22  26  8
25  29  8
26  29  8
27  30  8
28  31  8
30  32  8
31  32  8
7  23  8
7  24  8
8  23  8
8  9  8
9  24  8

$$$$