76045826
  -OEChem-05072401492D

 53 56  0     1  0  0  0  0  0999 V2000
    8.3548    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771    1.9067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3548    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3548    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    1.5000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.7567    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    0.5055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4888    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -2.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8782    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7533    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9562    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4328    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8314    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8314    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4328    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9518   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7577   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9518   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7577   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7348   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9748   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914    1.2284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -0.2189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -1.3602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -1.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -2.8401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -3.0095    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 15  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 40  1  0  0  0  0
  8 18  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  2  0  0  0  0
 17 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76045826

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
682

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgQQQAAADCjF3gSzkZLIEAqsAyVydHDC8LlhCjkJiD24JJiIYLKgmTGUIAhokQKIiCcYiIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-phenylthiazol-2-yl)-1-(p-tolylsulfonyl)piperidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-methylphenyl)sulfonyl-N-(4-phenyl-2-thiazolyl)-2-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-methylphenyl)sulfonyl-<I>N</I>-(4-phenyl-1,3-thiazol-2-yl)piperidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(4-methylphenyl)sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)piperidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-methylphenyl)sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)piperidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-phenylthiazol-2-yl)-1-tosyl-pipecolinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N3O3S2/c1-16-10-12-18(13-11-16)30(27,28)25-14-6-5-9-20(25)21(26)24-22-23-19(15-29-22)17-7-3-2-4-8-17/h2-4,7-8,10-13,15,20H,5-6,9,14H2,1H3,(H,23,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
FRSADCNODXSJOA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
441.11808395

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
441.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2C(=O)NC3=NC(=CS3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2C(=O)NC3=NC(=CS3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.11808395

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
15  16  8
15  17  8
16  19  8
17  20  8
19  21  8
2  18  8
2  24  8
20  21  8
23  24  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
8  18  8
8  23  8
9  14  3

$$$$