55684804
  -OEChem-05132403262D

 63 66  0     0  0  0  0  0  0999 V2000
    4.5981   -4.9555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    1.1323    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -4.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -4.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    5.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    1.1323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    2.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818    2.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830    3.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008    4.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940    3.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    4.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    6.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    7.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    7.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.3478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -4.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -4.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.3478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -6.5381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -5.8478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -7.7655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -8.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -7.7655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3285    2.5849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296    2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3997    3.8707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    3.5320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474    5.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337    5.8863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504    6.6789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179    7.3887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    6.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050    7.7033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908    8.5219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722    8.2077    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 18  1  0  0  0  0
  2 25  1  0  0  0  0
  5 15  2  0  0  0  0
  6 29  1  0  0  0  0
  6 32  1  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 18  1  0  0  0  0
  8 46  1  0  0  0  0
  9 18  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 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 48  1  0  0  0  0
 21 23  2  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
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 24 26  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 53  1  0  0  0  0
 28 31  2  0  0  0  0
 28 54  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 33 34  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55684804

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
738

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgQQQAAADQzl3gazl5LIFAqsAyVydHDC+KlhKjkJiDU+LJiMJrKkuRuGOCjs0ROIqCeU0IMOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-(phenylmethyl)sulfonyl-N-[4-(4-propoxyphenyl)-2-thiazolyl]-4-piperidinecarboxamide

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-benzylsulfonyl-N-[4-(4-propoxyphenyl)thiazol-2-yl]isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H29N3O4S2/c1-2-16-32-22-10-8-20(9-11-22)23-17-33-25(26-23)27-24(29)21-12-14-28(15-13-21)34(30,31)18-19-6-4-3-5-7-19/h3-11,17,21H,2,12-16,18H2,1H3,(H,26,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
ODXXZVYIUUQAEJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
499.15994876

> <PUBCHEM_MOLECULAR_FORMULA>
C25H29N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
499.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCOC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3CCN(CC3)S(=O)(=O)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCOC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3CCN(CC3)S(=O)(=O)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
499.15994876

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
17  19  8
17  20  8
19  21  8
2  18  8
2  25  8
20  22  8
21  23  8
22  23  8
24  25  8
26  27  8
26  28  8
27  30  8
28  31  8
29  30  8
29  31  8
9  18  8
9  24  8

$$$$