4880560
  -OEChem-05072411342D

 54 57  0     1  0  0  0  0  0999 V2000
    9.1682    0.4806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    1.8873    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1682    0.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    0.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    0.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -3.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682    1.4806    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.5702    1.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    0.4860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022    1.9806    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3022    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215    0.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    1.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -0.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -2.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022    1.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    3.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916    2.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5668    3.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7697    3.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2463    1.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6449    2.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6449    2.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2463    3.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5702    2.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5712   -0.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653   -0.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5712   -2.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653   -2.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682   -3.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049    1.2090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191   -1.3796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558   -0.2383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -2.8596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969   -1.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -2.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -3.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -4.0972    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  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  2 24  1  0  0  0  0
  5 15  2  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  8 41  1  0  0  0  0
  9 19  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  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 42  1  0  0  0  0
 18 21  2  0  0  0  0
 18 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 47  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 48  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4880560

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
700

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgQQQAAADCzF3gazl5LIFAqsAyVydHDC+LlhKjkJiD2+LJiMZrKkuTuUMChs0ROIqCeY2IMOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(benzenesulfonyl)-N-[4-(4-methoxyphenyl)thiazol-2-yl]piperidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-(benzenesulfonyl)-N-[4-(4-methoxyphenyl)-2-thiazolyl]-2-piperidinecarboxamide

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

> <PUBCHEM_IUPAC_NAME>
1-(benzenesulfonyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(phenylsulfonyl)piperidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-besyl-N-[4-(4-methoxyphenyl)thiazol-2-yl]pipecolinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N3O4S2/c1-29-17-12-10-16(11-13-17)19-15-30-22(23-19)24-21(26)20-9-5-6-14-25(20)31(27,28)18-7-3-2-4-8-18/h2-4,7-8,10-13,15,20H,5-6,9,14H2,1H3,(H,23,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
UUTYPVHYRISWDI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
457.11299857

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
457.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3CCCCN3S(=O)(=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3CCCCN3S(=O)(=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.11299857

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
10  15  3
16  17  8
16  18  8
17  20  8
18  21  8
2  19  8
2  24  8
20  22  8
21  22  8
23  24  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
9  19  8
9  23  8

$$$$