46505409
  -OEChem-04172423272D

 74 77  0     1  0  0  0  0  0999 V2000
    9.5948    0.5391    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746    0.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1482    3.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687   -4.2397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7007   -4.2397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5048    3.3126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3347    1.7991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6804    4.9307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8347    0.2603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    4.3307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9170    2.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4993    3.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0981    4.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9225    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3347    1.7991    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.0871    4.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6858    5.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7469    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2682    5.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8347   -0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1537    3.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687   -1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7007   -1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687   -2.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7007   -2.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8347   -2.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714    4.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    3.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    5.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8347   -3.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    3.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    4.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    4.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687   -5.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   -5.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6162    2.3516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8567    5.6312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2329    2.9549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3162    2.1622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7697    5.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6326    6.2413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7666    6.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4318   -0.9297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2377   -0.9297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8180    4.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4318   -2.5497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5290    2.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9179    2.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    5.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1807   -5.8223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4984    4.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 19  2  0  0  0  0
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  9 22  1  0  0  0  0
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 10 23  1  0  0  0  0
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 13 45  1  0  0  0  0
 14 18  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
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 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
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 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
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 23 26  1  0  0  0  0
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 35 36  1  0  0  0  0
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 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
 38 69  1  0  0  0  0
 38 70  1  0  0  0  0
 38 71  1  0  0  0  0
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 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46505409

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
866

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAABQAAAHgQQAAAADCzhmAYzzoPABACMAiXSWACCCAAlIggIiAGObMiMZjrE9buWMShs1RPI6ae92SOeCEAAAAAAAAAQgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-[4-[2-(4-methoxyanilino)-2-oxo-ethyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-thioxo-imidazolidin-1-yl]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[2-(4-methyl-1-piperazinyl)ethyl]-5-oxo-2-sulfanylidene-1-imidazolidinyl]benzoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-[4-[2-[(4-methoxyphenyl)amino]-2-oxidanylidene-ethyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxidanylidene-2-sulfanylidene-imidazolidin-1-yl]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[5-keto-4-[2-keto-2-(p-anisidino)ethyl]-3-[2-(4-methylpiperazino)ethyl]-2-thioxo-imidazolidin-1-yl]benzoic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H35N5O5S/c1-4-38-27(36)20-5-9-22(10-6-20)33-26(35)24(19-25(34)29-21-7-11-23(37-3)12-8-21)32(28(33)39)18-17-31-15-13-30(2)14-16-31/h5-12,24H,4,13-19H2,1-3H3,(H,29,34)

> <PUBCHEM_IUPAC_INCHIKEY>
QAUPKFUPKHEVIJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
553.23589041

> <PUBCHEM_MOLECULAR_FORMULA>
C28H35N5O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
553.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CC=C(C=C1)N2C(=O)C(N(C2=S)CCN3CCN(CC3)C)CC(=O)NC4=CC=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CC=C(C=C1)N2C(=O)C(N(C2=S)CCN3CCN(CC3)C)CC(=O)NC4=CC=C(C=C4)OC

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
553.23589041

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
16  21  3
23  25  8
23  26  8
25  27  8
26  28  8
27  29  8
28  29  8
30  31  8
30  32  8
31  34  8
32  35  8
34  36  8
35  36  8

$$$$