166076107
  -OEChem-04242409032D

 41 43  0     0  0  0  0  0  0999 V2000
    3.7320    2.4806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    4.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    5.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5194    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
    2.8660   -5.0194    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
    3.7320   -0.5194    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
    4.5981   -0.0194    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
    2.8660    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    4.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    5.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -5.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -5.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -5.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -5.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    3.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965    5.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  2  0  0  0  0
  8 22  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166076107

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
505

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABwAAAHgQYQAAADCjB2AQ1EYbIEAKqAiFTNHDSABs0gIANyJkIBMiIKDKAlRGEIQhglgCIiYcYiACOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-cyclohexyl-4-(1,2,4-triazol-1-ylsulfonyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-cyclohexyl-4-(1,2,4-triazol-1-ylsulfonyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-cyclohexyl-4-(1,2,4-triazol-1-ylsulfonyl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-cyclohexyl-4-(1,2,4-triazol-1-ylsulfonyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-cyclohexyl-4-(1,2,4-triazol-1-ylsulfonyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-cyclohexyl-4-(1,2,4-triazol-1-ylsulfonyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N4O3S/c20-15(18-13-4-2-1-3-5-13)12-6-8-14(9-7-12)23(21,22)19-11-16-10-17-19/h6-11,13H,1-5H2,(H,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
FEMITSHCKRNJJK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
334.10996162

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)NC(=O)C2=CC=C(C=C2)S(=O)(=O)N3C=NC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)NC(=O)C2=CC=C(C=C2)S(=O)(=O)N3C=NC=N3

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.10996162

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
16  17  8
16  18  8
17  20  8
18  21  8
19  20  8
19  21  8
6  22  8
6  7  8
7  23  8
8  22  8
8  23  8

$$$$
