25350873
  -OEChem-04262412022D

 60 64  0     1  0  0  0  0  0999 V2000
   12.9851    2.1411    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2431    2.8115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772    0.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892   -1.5848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3257   -0.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6555    2.8831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701   -0.1980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094   -1.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.7708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6887    1.0764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6499    2.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4493    3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0582    3.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3162    4.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.0046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9889   -1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3147    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5763   -1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3369    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0405    0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6221    0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6665    0.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0183    0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9517   -0.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9739   -0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5199    2.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2392    2.5842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1981    4.4284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8593    3.6710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5946    3.3788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4235    4.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7777    4.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9526    4.8623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059   -1.6032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -0.5912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -1.1235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6436   -2.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1463    2.1987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2738    1.1184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2283    0.3176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4631   -3.7761    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
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 16 17  1  6  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
25350873

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
931

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWLFgAAwYAAAAAAAAFgB9AAAHgQQQAAADCjB3gQ9wfPJkAKoAzV3VHDCgDAxAiAI2bm4ZJiIYPLAkbGUIAxolyLIyAcYicCOgAAAACACAAAAAAAAQAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25N5O5S/c30-22(26-17-6-5-7-18(13-17)35(33,34)28-10-3-4-11-28)15-29-23(31)21(27-24(29)32)12-16-14-25-20-9-2-1-8-19(16)20/h1-2,5-9,13-14,21,25H,3-4,10-12,15H2,(H,26,30)(H,27,32)/t21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CVAGZPSWDFHIPH-OAQYLSRUSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
495.15764009

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25N5O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
495.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)CN3C(=O)C(NC3=O)CC4=CNC5=CC=CC=C54

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)CN3C(=O)[C@H](NC3=O)CC4=CNC5=CC=CC=C54

> <PUBCHEM_CACTVS_TPSA>
140

> <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>
10  26  8
10  27  8
16  17  6
18  23  8
18  25  8
19  21  8
19  27  8
21  26  8
21  31  8
23  28  8
25  30  8
26  33  8
28  32  8
30  32  8
31  34  8
33  35  8
34  35  8

$$$$