40854449
  -OEChem-04182423052D

 54 58  0     1  0  0  0  0  0999 V2000
    3.1215    0.0380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6595   -1.4173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0996   -0.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839   -0.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531    3.9506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2865   -2.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2865   -4.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -0.9402    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1650   -2.3878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8286   -3.0264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.6833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0827   -2.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045   -2.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -1.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294    1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595   -2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941    2.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883    2.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452    2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -2.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6376   -1.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6082   -3.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4742   -2.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3403   -3.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6082   -4.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3403   -4.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4742   -4.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8701   -3.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100    4.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049   -1.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911   -3.1390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491   -2.8015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845   -2.3414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397   -2.9580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.7573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -1.4758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9128   -2.9542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966    1.4937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412    0.9103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    3.0783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    2.4949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0984   -1.2103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4742   -1.9997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0713   -4.4297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4742   -5.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3310   -4.0344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3310   -3.2050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248    5.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492    5.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.1589    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 17  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  5 16  2  0  0  0  0
  6 23  1  0  0  0  0
  6 33  1  0  0  0  0
  7 28  1  0  0  0  0
  7 32  1  0  0  0  0
  8 30  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 41  1  0  0  0  0
 11 20  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  6  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  2  0  0  0  0
 19 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 30 31  1  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40854449

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
800

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAWLEgAAwYAAAAAAAAEgB0AAAHgQQQAAADCzF3gezn5LIFAqsAyVydHDC+LlhKjkJiD2+rJidZrKkuTu0MCps0ROOqCe40bMOIIABAAAAQABBAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-1-(4-methoxyphenyl)sulfonyl-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-N-[4-(1,3-benzodioxol-5-yl)-2-thiazolyl]-1-(4-methoxyphenyl)sulfonyl-2-pyrrolidinecarboxamide

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)sulfonyl-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-1-(4-methoxyphenyl)sulfonyl-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21N3O6S2/c1-29-15-5-7-16(8-6-15)33(27,28)25-10-2-3-18(25)21(26)24-22-23-17(12-32-22)14-4-9-19-20(11-14)31-13-30-19/h4-9,11-12,18H,2-3,10,13H2,1H3,(H,23,24,26)/t18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YMPSYSVKJKPJOD-SFHVURJKSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
487.08717775

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21N3O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
487.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N2CCCC2C(=O)NC3=NC(=CS3)C4=CC5=C(C=C4)OCO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@H]2C(=O)NC3=NC(=CS3)C4=CC5=C(C=C4)OCO5

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
487.08717775

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  20  8
11  24  8
12  16  6
17  18  8
17  19  8
18  21  8
19  22  8
2  20  8
2  25  8
21  23  8
22  23  8
24  25  8
26  27  8
26  29  8
27  28  8
28  30  8
29  31  8
30  31  8

$$$$