3135829
  -OEChem-06191309002D

 58 62  0     0  0  0  0  0  0999 V2000
    4.5744    0.8401    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988    2.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -6.0078    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7962   -6.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -0.9200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    3.4762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -0.9200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622    0.0311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -5.5078    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6622   -1.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6622   -2.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9811    1.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123    4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946    3.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3934    2.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   -3.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -3.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190    5.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3824    2.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    4.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014    4.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   -4.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -4.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -4.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -0.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -2.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313    6.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3769    2.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300    4.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1959    4.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7837    3.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    5.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4951    1.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118    2.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -2.6978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -2.6978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    0.0466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -2.6220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2356    5.2636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1302    2.2053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    3.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369    4.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -4.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -4.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -0.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -3.1226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -2.0386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    6.5742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7413    2.3746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134    4.9249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4480    5.1652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    3.8546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    6.4048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 17  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
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 15 24  1  0  0  0  0
 16 23  2  0  0  0  0
 16 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 40  1  0  0  0  0
 19 27  2  0  0  0  0
 19 41  1  0  0  0  0
 20 29  1  0  0  0  0
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 21 30  2  0  0  0  0
 21 43  1  0  0  0  0
 22 32  1  0  0  0  0
 22 44  1  0  0  0  0
 23 33  1  0  0  0  0
 23 45  1  0  0  0  0
 24 34  2  0  0  0  0
 24 46  1  0  0  0  0
 25 35  2  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 29 31  2  0  0  0  0
 29 50  1  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 37  2  0  0  0  0
 32 53  1  0  0  0  0
 33 36  2  0  0  0  0
 33 54  1  0  0  0  0
 34 37  1  0  0  0  0
 34 55  1  0  0  0  0
 35 36  1  0  0  0  0
 35 56  1  0  0  0  0
 36 57  1  0  0  0  0
 37 58  1  0  0  0  0
M  CHG  2   3  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
3135829

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
723

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAAAB1AAAHgQMAAAADAiF2wCx0IccUAirAidydwCS0CthArA9iCAgZJqIKOLAmZGEIAhgjALIyCcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]-N,N-diphenylacetamide

> <PUBCHEM_IUPAC_NAME>
2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]-N,N-diphenyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H21N5O3S/c34-26(31(22-10-4-1-5-11-22)23-12-6-2-7-13-23)20-37-28-30-29-27(32(28)24-14-8-3-9-15-24)21-16-18-25(19-17-21)33(35)36/h1-19H,20H2

> <PUBCHEM_IUPAC_INCHIKEY>
BXLUPPVLWYHKEK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
507.136511

> <PUBCHEM_MOLECULAR_FORMULA>
C28H21N5O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
507.56304

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=C(C=C5)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=C(C=C5)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
507.136511

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
11  20  8
11  21  8
13  18  8
13  19  8
15  22  8
15  24  8
16  23  8
16  25  8
18  26  8
19  27  8
20  29  8
21  30  8
22  32  8
23  33  8
24  34  8
25  35  8
26  28  8
27  28  8
29  31  8
30  31  8
32  37  8
33  36  8
34  37  8
35  36  8
5  10  8
5  12  8
7  10  8
7  8  8
8  12  8

$$$$