45756104
  -OEChem-04262404082D

 57 60  0     0  0  0  0  0  0999 V2000
    3.9851   -3.5942    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602    2.4936    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.6807    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851   -3.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851   -3.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191    0.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -2.5942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    0.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    2.4936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -0.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851    0.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -4.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -5.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -5.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -6.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -6.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -6.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -7.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    3.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    3.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    4.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    4.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    5.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    4.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    5.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    5.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    7.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -0.2842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -0.5116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -1.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4617   -1.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632   -0.5116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -1.9866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -2.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632   -2.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4617   -1.9866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881    0.5958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822   -4.7842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881   -4.7842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822   -6.4042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881   -6.4042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651   -7.5942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -8.2142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051   -7.5942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156    3.9462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    3.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    5.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    4.8933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    6.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731    7.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589    8.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403    7.8464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  6 15  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  8 42  1  0  0  0  0
  9 19  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  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 14  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
 14 40  1  0  0  0  0
 14 41  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 43  1  0  0  0  0
 18 21  2  0  0  0  0
 18 44  1  0  0  0  0
 20 22  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 28 52  1  0  0  0  0
 29 31  2  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45756104

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
721

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgQQQAAADQjF3gSzkZLIEAqsAyVydHDC8LlhCjkJiD04JJiIILKgmRGEIAhokQKIiCcUgIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(4-methylsulfanylphenyl)thiazol-2-yl]-1-(p-tolylsulfonyl)piperidine-4-carboxamide

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[4-(methylthio)phenyl]thiazol-2-yl]-1-tosyl-isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25N3O3S3/c1-16-3-9-20(10-4-16)32(28,29)26-13-11-18(12-14-26)22(27)25-23-24-21(15-31-23)17-5-7-19(30-2)8-6-17/h3-10,15,18H,11-14H2,1-2H3,(H,24,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
PCQLEQIJAWHMPS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
487.10580519

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N3O3S3

> <PUBCHEM_MOLECULAR_WEIGHT>
487.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)NC3=NC(=CS3)C4=CC=C(C=C4)SC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)NC3=NC(=CS3)C4=CC=C(C=C4)SC

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
487.10580519

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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
2  19  8
2  25  8
20  22  8
21  22  8
24  25  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
9  19  8
9  24  8

$$$$