41309059
  -OEChem-04262409392D

 58 61  0     1  0  0  0  0  0999 V2000
   10.5493    0.4357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246   -1.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7555   -0.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3431    1.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    1.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -0.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5708    0.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.3056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2816   -0.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2601   -0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.3551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6353   -0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5278    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1957   -0.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8385    1.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    2.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1742    0.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8170    1.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4848    1.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7553   -1.2549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5129   -1.5026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9039    1.3872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3106    0.8549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2807   -1.3407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8740   -0.8084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4293    1.3014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717    1.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534    0.8166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.7685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.2362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    1.4335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.6064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -3.0004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0030   -0.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    2.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5882   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0096    2.3880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5102    2.8078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1135    3.5898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3316    3.1930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0915    1.1822    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 18  1  0  0  0  0
  2 15  2  0  0  0  0
  5 24  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 14  8  1  1  0  0  0
  8 24  1  0  0  0  0
  8 44  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 46  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 16 17  1  0  0  0  0
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 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
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 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  2  0  0  0  0
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 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 22 47  1  0  0  0  0
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 23 48  1  0  0  0  0
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 25 29  1  0  0  0  0
 25 49  1  0  0  0  0
 26 30  1  0  0  0  0
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 28 52  1  0  0  0  0
 29 30  2  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
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 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
41309059

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
769

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgQQQAAADCjB3gQ+wfPJkAKoAzV3VHDCgDAxAiAI2bm4ZJgIYPLAkbGUIAhglgDIyAcYicCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1R)-2-[4-(benzenesulfonyl)piperazin-1-yl]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2R)-1-[4-(benzenesulfonyl)-1-piperazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>R</I>)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-[4-(phenylsulfonyl)piperazin-1-yl]propan-2-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1R)-2-(4-besylpiperazino)-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N4O4S/c1-17(28)25-22(15-18-16-24-21-10-6-5-9-20(18)21)23(29)26-11-13-27(14-12-26)32(30,31)19-7-3-2-4-8-19/h2-10,16,22,24H,11-15H2,1H3,(H,25,28)/t22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FWBFAMYIOLPQAT-JOCHJYFZSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
454.16747650

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
454.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCN(CC3)S(=O)(=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N3CCN(CC3)S(=O)(=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.16747650

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
17  19  8
17  20  8
18  22  8
18  23  8
19  21  8
19  25  8
21  26  8
22  27  8
23  28  8
25  29  8
26  30  8
27  32  8
28  32  8
29  30  8
14  8  5
9  20  8
9  21  8

$$$$