155925911
  -OEChem-04242409032D

 48 51  0     0  0  0  0  0  0999 V2000
    7.1962    2.4806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    2.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052    4.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    5.0194    0.0000 N   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
    4.5981   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5194    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
    6.3301   -3.0194    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
    7.1962   -1.5194    0.0000 C   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
    3.7320   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5194    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
    2.8660   -5.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0194    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
    7.1962    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871    4.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    5.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -3.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -3.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -3.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7975    3.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0606    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 24  1  0  0  0  0
  2 15  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  2  0  0  0  0
  8 27  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  2  0  0  0  0
 17 39  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 40  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 25  1  0  0  0  0
 21 42  1  0  0  0  0
 22 26  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155925911

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
628

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgQIQAAADQDB2AQ1EYcIEAKqAiFTNHDSABs0gIANyBkIBMiIKDKAlRGEIQhghgCIiYcYiMCOkAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-phenyl-1-piperidyl)-[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(4-phenyl-1-piperidinyl)-[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-phenylpiperidin-1-yl)-[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methanone

> <PUBCHEM_IUPAC_NAME>
(4-phenylpiperidin-1-yl)-[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-phenylpiperidin-1-yl)-[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-phenylpiperidino)-[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N4O3S/c25-20(23-12-10-17(11-13-23)16-4-2-1-3-5-16)18-6-8-19(9-7-18)28(26,27)24-15-21-14-22-24/h1-9,14-15,17H,10-13H2

> <PUBCHEM_IUPAC_INCHIKEY>
LLBIFOHOSLRVRY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
396.12561169

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
396.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)S(=O)(=O)N4C=NC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)S(=O)(=O)N4C=NC=N4

> <PUBCHEM_CACTVS_TPSA>
93.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.12561169

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
14  16  8
14  17  8
16  19  8
17  20  8
18  21  8
18  22  8
19  23  8
20  23  8
21  25  8
22  26  8
24  25  8
24  26  8
6  27  8
6  7  8
7  28  8
8  27  8
8  28  8

$$$$
