42989049
  -OEChem-04202400022D

 62 65  0     1  0  0  0  0  0999 V2000
   12.9851    2.0328    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3257   -0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701   -0.3063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094   -1.7833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6555    2.7748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6887    0.9681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.1129    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    2.8660   -4.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3147    1.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6333    2.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3482    3.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3369    1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9739   -0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3037    3.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0186    4.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9517   -0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9684   -0.6994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -1.2317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8819   -3.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -4.4684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4001    1.9908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1585    2.2358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4631   -2.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1463    2.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1422   -0.9927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  2  0  0  0  0
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 10 25  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
42989049

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
903

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB9AAAHgQQQAAADCjB3gQ/wfPJkAKoAzV3VHDCgDAxAiAI2bm4ZJiIYPLAkbGUIAxolyLIyAcYicCOgAAAACACAAAAAAAAQAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(diethylsulfamoyl)phenyl]-2-[4-(1H-indol-3-ylmethyl)-2,5-dioxo-imidazolidin-1-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(diethylsulfamoyl)phenyl]-2-[4-(1H-indol-3-ylmethyl)-2,5-dioxo-1-imidazolidinyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(diethylsulfamoyl)phenyl]-2-[4-(1<I>H</I>-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(diethylsulfamoyl)phenyl]-2-[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(diethylsulfamoyl)phenyl]-2-[4-(1H-indol-3-ylmethyl)-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(diethylsulfamoyl)phenyl]-2-[4-(1H-indol-3-ylmethyl)-2,5-diketo-imidazolidin-1-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H27N5O5S/c1-3-28(4-2)35(33,34)18-9-7-8-17(13-18)26-22(30)15-29-23(31)21(27-24(29)32)12-16-14-25-20-11-6-5-10-19(16)20/h5-11,13-14,21,25H,3-4,12,15H2,1-2H3,(H,26,30)(H,27,32)

> <PUBCHEM_IUPAC_INCHIKEY>
SNTHVTYFNVJKFO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
497.17329015

> <PUBCHEM_MOLECULAR_FORMULA>
C24H27N5O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
497.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)S(=O)(=O)C1=CC=CC(=C1)NC(=O)CN2C(=O)C(NC2=O)CC3=CNC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)S(=O)(=O)C1=CC=CC(=C1)NC(=O)CN2C(=O)C(NC2=O)CC3=CNC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
140

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
497.17329015

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
12  13  3
14  16  8
14  20  8
16  19  8
16  21  8
19  23  8
21  28  8
23  29  8
24  30  8
24  31  8
27  30  8
27  32  8
28  29  8
31  35  8
32  35  8
9  19  8
9  20  8

$$$$