4834110
  -OEChem-05102406232D

 51 53  0     1  0  0  0  0  0999 V2000
   10.8134    2.2964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5208    3.3726    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    1.8840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070    1.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9059    2.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.9676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -0.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    0.9335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.1462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    0.7272    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9209    1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    2.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -0.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1671    2.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456    3.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    3.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563    3.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8099    4.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7884    4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5061    1.5994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813    0.2658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9598    0.4720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7931    1.8720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142    1.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    0.6587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7994    2.2294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4027    3.0114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6208    2.6147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -1.9997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -1.4674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -3.3415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -4.7355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0629    4.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3958    4.9908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9810    5.3249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.1515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  7 15  2  0  0  0  0
  8 20  2  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
 10 21  1  0  0  0  0
 10 24  1  0  0  0  0
 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  2  0  0  0  0
 19 21  1  0  0  0  0
 19 25  2  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  2  0  0  0  0
 24 43  1  0  0  0  0
 25 29  1  0  0  0  0
 25 45  1  0  0  0  0
 26 31  1  0  0  0  0
 26 46  1  0  0  0  0
 27 30  2  0  0  0  0
 27 47  1  0  0  0  0
 28 30  1  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4834110

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
747

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABGAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgYQQAAADS7h3iY+yfLJlAKoA7T3THLCgDA1ByAI2bH4ZtgKIPrBl5WHIYhk0AHIyce82OOOgAAAAACCAIAAAAAAAQQBAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(1H-indol-3-yl)-2-oxo-ethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]-3-methyl-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylbutanoic acid [2-(1H-indol-3-yl)-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(1<I>H</I>-indol-3-yl)-2-oxoethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylbutanoate

> <PUBCHEM_IUPAC_NAME>
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(1H-indol-3-yl)-2-oxidanylidene-ethyl] 2-[[2,6-bis(chloranyl)phenyl]sulfonylamino]-3-methyl-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2,6-dichlorophenyl)sulfonylamino]-3-methyl-butyric acid [2-(1H-indol-3-yl)-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20Cl2N2O5S/c1-12(2)19(25-31(28,29)20-15(22)7-5-8-16(20)23)21(27)30-11-18(26)14-10-24-17-9-4-3-6-13(14)17/h3-10,12,19,24-25H,11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RBYIMXNASLXXRG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
482.0469983

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20Cl2N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
483.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)OCC(=O)C1=CNC2=CC=CC=C21)NS(=O)(=O)C3=C(C=CC=C3Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(C(=O)OCC(=O)C1=CNC2=CC=CC=C21)NS(=O)(=O)C3=C(C=CC=C3Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.0469983

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
10  21  8
10  24  8
12  11  3
16  22  8
16  23  8
18  19  8
18  24  8
19  21  8
19  25  8
21  26  8
22  27  8
23  28  8
25  29  8
26  31  8
27  30  8
28  30  8
29  31  8

$$$$