155213654
  -OEChem-04242409032D

 36 39  0     0  0  0  0  0  0999 V2000
    7.4323   -0.1661    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9323   -1.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662   -0.6661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527   -0.2594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836   -1.8686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303    0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   -0.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303    1.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    1.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643    1.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9243   -0.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9243    1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4617   -1.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8304    0.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8304    1.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -0.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -1.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   -0.7861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614    1.6439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643    2.4539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9171   -0.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9171    2.4885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9225   -2.0755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3661    0.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3661    1.6668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    0.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -2.2734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    0.6865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -2.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  2  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 23  2  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155213654

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
529

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAADB9AAAHAQIQAAADADBWwQ9kdYIEAKiAjJnZHDSgDsxgqAd2Dg4ZJiIKOLAmZGEIAhgiALIyAcQgIAOkAAAgAAQAAAgAAEAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[1-(2-naphthylsulfonyl)-1,2,4-triazol-3-yl]pyridine

> <PUBCHEM_IUPAC_CAS_NAME>
4-[1-(2-naphthalenylsulfonyl)-1,2,4-triazol-3-yl]pyridine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(1-naphthalen-2-ylsulfonyl-1,2,4-triazol-3-yl)pyridine

> <PUBCHEM_IUPAC_NAME>
4-(1-naphthalen-2-ylsulfonyl-1,2,4-triazol-3-yl)pyridine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(1-naphthalen-2-ylsulfonyl-1,2,4-triazol-3-yl)pyridine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[1-(2-naphthylsulfonyl)-1,2,4-triazol-3-yl]pyridine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H12N4O2S/c22-24(23,16-6-5-13-3-1-2-4-15(13)11-16)21-12-19-17(20-21)14-7-9-18-10-8-14/h1-12H

> <PUBCHEM_IUPAC_INCHIKEY>
ZOEPIMUDPBJJPH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
336.06809681

> <PUBCHEM_MOLECULAR_FORMULA>
C17H12N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
336.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)N3C=NC(=N3)C4=CC=NC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)N3C=NC(=N3)C4=CC=NC=C4

> <PUBCHEM_CACTVS_TPSA>
86.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.06809681

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  13  8
11  15  8
12  13  8
14  18  8
15  19  8
18  19  8
20  21  8
20  22  8
21  23  8
22  24  8
4  16  8
4  5  8
5  17  8
6  16  8
6  17  8
7  23  8
7  24  8
8  10  8
8  12  8
9  10  8
9  11  8
9  14  8

$$$$
