53488284
  -OEChem-05112420212D

 57 61  0     1  0  0  0  0  0999 V2000
    4.5981   -1.3512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    3.1433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -2.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -1.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -3.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0249    2.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8512    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    1.7420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    3.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    1.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236    3.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4426    1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303    2.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127    2.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868   -2.7659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868   -1.9365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990    3.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3769    3.7561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0836    0.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9880    3.5867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6947    0.7962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1142    2.5117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9771    3.3777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1111    3.2405    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  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 24  1  0  0  0  0
  2 27  1  0  0  0  0
  5 17  2  0  0  0  0
  6 21  1  0  0  0  0
  6 25  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 24  1  0  0  0  0
 10 44  1  0  0  0  0
 11 24  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  6  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 51  1  0  0  0  0
 30 32  2  0  0  0  0
 30 52  1  0  0  0  0
 31 33  2  0  0  0  0
 31 53  1  0  0  0  0
 32 33  1  0  0  0  0
 32 54  1  0  0  0  0
 34 55  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53488284

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
816

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAWJAAAA8YIAAAAAAAEgB0AAAHgQQQAAADCzF3gezn5LIFAqsAyVydHDC+LlhKjkJiD2+rJidZrKkuTu0MCps0ROOqCeY2IMOIIAABAAAQABBAAAIAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-1-(1,3-benzodioxol-5-ylsulfonyl)-N-[4-(4-methoxyphenyl)thiazol-2-yl]piperidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-1-(1,3-benzodioxol-5-ylsulfonyl)-N-[4-(4-methoxyphenyl)-2-thiazolyl]-2-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-1-(1,3-benzodioxol-5-ylsulfonyl)-<I>N</I>-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2R)-1-(1,3-benzodioxol-5-ylsulfonyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-1-(1,3-benzodioxol-5-ylsulfonyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-1-(1,3-benzodioxol-5-ylsulfonyl)-N-[4-(4-methoxyphenyl)thiazol-2-yl]pipecolinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23N3O6S2/c1-30-16-7-5-15(6-8-16)18-13-33-23(24-18)25-22(27)19-4-2-3-11-26(19)34(28,29)17-9-10-20-21(12-17)32-14-31-20/h5-10,12-13,19H,2-4,11,14H2,1H3,(H,24,25,27)/t19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DBBOQJMMLCGLIJ-LJQANCHMSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
501.10282781

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23N3O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
501.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3CCCCN3S(=O)(=O)C4=CC5=C(C=C4)OCO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)[C@H]3CCCCN3S(=O)(=O)C4=CC5=C(C=C4)OCO5

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
501.10282781

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
11  24  8
11  26  8
12  17  6
18  19  8
18  20  8
19  21  8
2  24  8
2  27  8
20  22  8
21  23  8
22  23  8
26  27  8
28  29  8
28  30  8
29  31  8
30  32  8
31  33  8
32  33  8

$$$$