40943177
  -OEChem-05072415382D

 60 64  0     1  0  0  0  0  0999 V2000
   11.7000    2.6134    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4419    1.9430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9580    3.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3257   -1.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772    0.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892   -2.2737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0295    1.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6887    0.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701   -0.8869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094   -2.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.4597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0518    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3369    0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3813    1.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6665    0.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.6935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0183   -0.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0405   -0.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3758   -0.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5763   -1.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3704    3.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0630    4.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3482    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7334    5.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0186    3.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7112    4.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2850    2.6555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5265    2.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7178    0.4306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8848    1.2100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0005    1.8283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8334    1.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4332   -0.3966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1917   -0.1516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059   -2.2921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2738    0.4296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5153    0.1846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -1.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -1.8123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6436   -2.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -5.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4568    4.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5387    2.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5429    5.6390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6248    3.7578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1269    5.2994    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  7  1  0  0  0  0
  1 23  1  0  0  0  0
  4 17  2  0  0  0  0
  5 20  2  0  0  0  0
  6 22  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  0  0  0  0
  9 22  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 10 49  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 51  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  1  1  0  0  0
 16 20  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  1  0  0  0  0
 24 29  2  0  0  0  0
 25 50  1  0  0  0  0
 26 30  2  0  0  0  0
 27 32  1  0  0  0  0
 27 52  1  0  0  0  0
 28 33  2  0  0  0  0
 28 53  1  0  0  0  0
 29 31  1  0  0  0  0
 29 54  1  0  0  0  0
 30 34  1  0  0  0  0
 30 55  1  0  0  0  0
 31 34  2  0  0  0  0
 31 56  1  0  0  0  0
 32 35  2  0  0  0  0
 32 57  1  0  0  0  0
 33 35  1  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
 35 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40943177

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
923

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAFgB9AAAHgQQQAAADCjB3gQ9wfPJkAKoAzV3VHDCgDAxAiAI2bm4ZJiIYPLAkbGUIAholyLIyAcYicCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxo-ethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(5S)-3-[2-[4-(benzenesulfonyl)-1-piperazinyl]-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>S</I>)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(1<I>H</I>-indol-3-ylmethyl)imidazolidine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
(5S)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5S)-5-(1H-indol-3-ylmethyl)-3-[2-oxidanylidene-2-[4-(phenylsulfonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S)-3-[2-(4-besylpiperazino)-2-keto-ethyl]-5-(1H-indol-3-ylmethyl)hydantoin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25N5O5S/c30-22(27-10-12-28(13-11-27)35(33,34)18-6-2-1-3-7-18)16-29-23(31)21(26-24(29)32)14-17-15-25-20-9-5-4-8-19(17)20/h1-9,15,21,25H,10-14,16H2,(H,26,32)/t21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DEIAIICLLXLSGA-NRFANRHFSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
495.15764009

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25N5O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
495.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1C(=O)CN2C(=O)C(NC2=O)CC3=CNC4=CC=CC=C43)S(=O)(=O)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1C(=O)CN2C(=O)[C@@H](NC2=O)CC3=CNC4=CC=CC=C43)S(=O)(=O)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
131

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
495.15764009

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  25  8
11  26  8
16  19  5
21  24  8
21  25  8
23  27  8
23  28  8
24  26  8
24  29  8
26  30  8
27  32  8
28  33  8
29  31  8
30  34  8
31  34  8
32  35  8
33  35  8

$$$$