60159856
  -OEChem-05092420292D

 57 61  0     1  0  0  0  0  0999 V2000
   10.7448   -0.0032    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7448   -0.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7448   -0.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7768   -0.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -0.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7448   -1.0032    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.2416   -1.9511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    0.9621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9358   -1.5910    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.2448   -2.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5538   -1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2448   -2.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9847   -1.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7448    0.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6108    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8788    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6108    2.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2905   -1.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8788    2.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7448    2.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    3.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5474   -2.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4108    1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4108    2.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5963   -2.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -1.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -2.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -3.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -2.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8388   -0.9786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6383   -2.6710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3096   -3.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202   -1.8432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8638   -1.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1800   -3.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512   -2.6710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3705   -2.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3418    1.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3418    2.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7448    3.6168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4976    3.6514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6763   -2.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5434   -0.2491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9466    1.1639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9466    2.8297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356   -2.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026    0.2515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -0.4687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -2.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.5527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879   -3.6379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 42  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 25  2  0  0  0  0
 21 46  1  0  0  0  0
 22 26  1  0  0  0  0
 22 47  1  0  0  0  0
 23 27  2  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 53  1  0  0  0  0
 31 33  2  0  0  0  0
 31 54  1  0  0  0  0
 32 34  2  0  0  0  0
 32 55  1  0  0  0  0
 33 34  1  0  0  0  0
 33 56  1  0  0  0  0
 34 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60159856

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
786

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAACx9AAAHgQQQAAADCzB3gQ8x/LIFAKoAzV3VHDCiDAxIiAI2D2+bJgMZvLEsbuWOCjk1BHI6Ae4wYAOAEAAgAACAQAAgAEAAAQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-phenoxyphenyl)-1-(8-quinolylsulfonyl)pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-phenoxyphenyl)-1-(8-quinolinylsulfonyl)-2-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-phenoxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(4-phenoxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-phenoxyphenyl)-1-quinolin-8-ylsulfonyl-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-phenoxyphenyl)-1-(8-quinolylsulfonyl)pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H23N3O4S/c30-26(28-20-13-15-22(16-14-20)33-21-9-2-1-3-10-21)23-11-6-18-29(23)34(31,32)24-12-4-7-19-8-5-17-27-25(19)24/h1-5,7-10,12-17,23H,6,11,18H2,(H,28,30)

> <PUBCHEM_IUPAC_INCHIKEY>
TXMQNIBPOVGEKL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
473.14092740

> <PUBCHEM_MOLECULAR_FORMULA>
C26H23N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
473.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(N(C1)S(=O)(=O)C2=CC=CC3=C2N=CC=C3)C(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(N(C1)S(=O)(=O)C2=CC=CC3=C2N=CC=C3)C(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
97

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
473.14092740

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
14  15  8
14  16  8
15  17  8
16  19  8
17  20  8
17  21  8
18  22  8
18  23  8
19  20  8
21  25  8
22  26  8
23  27  8
24  25  8
26  28  8
27  28  8
29  30  8
29  31  8
30  32  8
31  33  8
32  34  8
33  34  8
8  15  8
8  24  8
9  13  3

$$$$