58975213
  -OEChem-05082421032D

 61 65  0     0  0  0  0  0  0999 V2000
    4.9889    0.4551    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4348   -5.3286    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9394    0.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384    0.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637   -4.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    3.9656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.4056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101   -3.5532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    4.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    5.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    5.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    2.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888   -1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424   -2.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2316   -3.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -4.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993   -4.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1671   -3.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8099   -5.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456   -4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7884   -5.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563   -5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    3.5522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    4.0845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742    5.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385    4.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8250    4.8303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6607    5.6103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112    6.2801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    5.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1366    6.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3790    6.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    2.2104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922   -0.2402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251   -1.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1954   -1.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5284   -2.6517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6242   -3.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9069   -4.5910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5002   -5.1234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9745   -3.3763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3958   -6.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5597   -3.7104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9810   -6.4560    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 20  1  0  0  0  0
  2 35  1  0  0  0  0
  5 28  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
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  7 17  1  0  0  0  0
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  8 55  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
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 11 41  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 46  1  0  0  0  0
 17 19  2  0  0  0  0
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 27 28  1  0  0  0  0
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 29 57  1  0  0  0  0
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 31 33  1  0  0  0  0
 31 58  1  0  0  0  0
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 34 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58975213

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
812

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFgB9AAAHwQQQAAADAjB3gw8wfPIEAKoAzV3VHDCgDA1EiAI2Lk4dNgIYPLA1dGUJQhghgDIyYcYiICOEAAAAAACAAAgAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(4-fluorophenyl)methyl]-4-[3-(1-piperidyl)indol-1-yl]sulfonyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(4-fluorophenyl)methyl]-4-[[3-(1-piperidinyl)-1-indolyl]sulfonyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(4-fluorophenyl)methyl]-4-(3-piperidin-1-ylindol-1-yl)sulfonylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[(4-fluorophenyl)methyl]-4-(3-piperidin-1-ylindol-1-yl)sulfonylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(4-fluorophenyl)methyl]-4-(3-piperidin-1-ylindol-1-yl)sulfonyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-fluorobenzyl)-4-(3-piperidinoindol-1-yl)sulfonyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H26FN3O3S/c28-22-12-8-20(9-13-22)18-29-27(32)21-10-14-23(15-11-21)35(33,34)31-19-26(30-16-4-1-5-17-30)24-6-2-3-7-25(24)31/h2-3,6-15,19H,1,4-5,16-18H2,(H,29,32)

> <PUBCHEM_IUPAC_INCHIKEY>
RXTQWWFLLRSBCM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
491.16789104

> <PUBCHEM_MOLECULAR_FORMULA>
C27H26FN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
491.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)C2=CN(C3=CC=CC=C32)S(=O)(=O)C4=CC=C(C=C4)C(=O)NCC5=CC=C(C=C5)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)C2=CN(C3=CC=CC=C32)S(=O)(=O)C4=CC=C(C=C4)C(=O)NCC5=CC=C(C=C5)F

> <PUBCHEM_CACTVS_TPSA>
79.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
491.16789104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
14  15  8
14  16  8
15  17  8
15  18  8
17  19  8
18  21  8
19  22  8
20  23  8
20  24  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8
30  31  8
30  32  8
31  33  8
32  34  8
33  35  8
34  35  8
7  16  8
7  17  8

$$$$