46505641
  -OEChem-04182419152D

 75 78  0     1  0  0  0  0  0999 V2000
    8.0413    1.3991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    2.8308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1737    6.0238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445   -1.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    0.7604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    2.3696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1951   -0.5228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080    5.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9714    4.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
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 10 61  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
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 19 56  1  0  0  0  0
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 22 58  1  0  0  0  0
 23 25  2  0  0  0  0
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 36 68  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
 38 39  1  0  0  0  0
 38 71  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
46505641

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
864

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAABQAAAHgQQAAAADSzhmAYzzoPABACMAiXSWACCCAAlIggIiAGObMiMZjrE9buWMShs1RPI6ae92SOeCEAAAAAAAAAQgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-[[2-[1-(4-methoxyphenyl)-3-[2-(4-methyl-1-piperidyl)ethyl]-5-oxo-2-thioxo-imidazolidin-4-yl]acetyl]amino]benzoate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-[[2-[1-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-[[2-[1-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[2-[5-keto-1-(4-methoxyphenyl)-3-[2-(4-methylpiperidino)ethyl]-2-thioxo-imidazolidin-4-yl]acetyl]amino]benzoic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H36N4O5S/c1-4-38-28(36)21-5-7-22(8-6-21)30-26(34)19-25-27(35)33(23-9-11-24(37-3)12-10-23)29(39)32(25)18-17-31-15-13-20(2)14-16-31/h5-12,20,25H,4,13-19H2,1-3H3,(H,30,34)

> <PUBCHEM_IUPAC_INCHIKEY>
IQYWFUHXKBTQGC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
552.24064144

> <PUBCHEM_MOLECULAR_FORMULA>
C29H36N4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
552.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CC=C(C=C1)NC(=O)CC2C(=O)N(C(=S)N2CCN3CCC(CC3)C)C4=CC=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CC=C(C=C1)NC(=O)CC2C(=O)N(C(=S)N2CCN3CCC(CC3)C)C4=CC=C(C=C4)OC

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
552.24064144

> <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>
19  22  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  33  8
32  34  8
33  35  8
34  35  8

$$$$