46505471
  -OEChem-04252410512D

 80 83  0     1  0  0  0  0  0999 V2000
   11.1771    0.5391    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6569    0.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7305    3.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510   -4.2397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    3.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830   -4.2397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0871    3.3126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9170    1.7991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2627    4.9307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170    0.2603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1482    4.3307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4993    2.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0816    3.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6804    4.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5048    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9170    1.7991    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.6694    4.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2682    5.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6080    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3292    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8505    5.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170   -0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7360    3.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510   -1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830   -1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510   -2.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830   -2.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170   -2.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1537    4.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    3.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    5.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170   -3.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    3.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714    4.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    4.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510   -5.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    4.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    4.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6850   -5.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3284    1.9076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0566    2.2318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9107    2.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6389    2.9363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2497    4.6722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1664    3.8795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6757    3.2041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9476    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1985    2.3516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1001    3.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1834    4.3638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4391    5.6312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7109    5.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8152    2.9549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8985    2.1622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3521    5.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2149    6.2413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3489    6.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0140   -0.9297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8200   -0.9297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4004    4.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0140   -2.5497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8200   -2.5497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114    2.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8180    5.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    2.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2069    5.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7630   -5.8223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1616   -5.1320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    4.9934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114    5.3176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    4.3453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    4.0211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3750   -5.2028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1480   -6.0497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9950   -6.2766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    5.7905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    5.9277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    5.0617    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
  3 24  2  0  0  0  0
  4 33  1  0  0  0  0
  4 37  1  0  0  0  0
  5 36  1  0  0  0  0
  5 38  1  0  0  0  0
  6 33  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 30  1  0  0  0  0
 11 62  1  0  0  0  0
 12 15  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 17  1  0  0  0  0
 13 44  1  0  0  0  0
 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 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  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
 21 24  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 60  1  0  0  0  0
 26 28  2  0  0  0  0
 26 61  1  0  0  0  0
 27 29  2  0  0  0  0
 27 63  1  0  0  0  0
 28 29  1  0  0  0  0
 28 64  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 65  1  0  0  0  0
 32 35  2  0  0  0  0
 32 66  1  0  0  0  0
 34 36  2  0  0  0  0
 34 67  1  0  0  0  0
 35 36  1  0  0  0  0
 35 68  1  0  0  0  0
 37 40  1  0  0  0  0
 37 69  1  0  0  0  0
 37 70  1  0  0  0  0
 38 39  1  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
 39 41  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
 41 78  1  0  0  0  0
 41 79  1  0  0  0  0
 41 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46505471

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
898

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAABQAAAHgQQAAAADCzhmAYzzoPABACMAiXSWACCCAAlIggIiAGObMiMZjrE9buWOSjs1RPI6ae92SOeCEAAAAAAAAAQgAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H39N5O5S/c1-4-20-40-25-12-8-23(9-13-25)31-27(36)21-26-28(37)35(24-10-6-22(7-11-24)29(38)39-5-2)30(41)34(26)19-18-33-16-14-32(3)15-17-33/h6-13,26H,4-5,14-21H2,1-3H3,(H,31,36)

> <PUBCHEM_IUPAC_INCHIKEY>
HYXDYYCBDLQFHY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
581.26719054

> <PUBCHEM_MOLECULAR_FORMULA>
C30H39N5O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
581.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCOC1=CC=C(C=C1)NC(=O)CC2C(=O)N(C(=S)N2CCN3CCN(CC3)C)C4=CC=C(C=C4)C(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCOC1=CC=C(C=C1)NC(=O)CC2C(=O)N(C(=S)N2CCN3CCN(CC3)C)C4=CC=C(C=C4)C(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
581.26719054

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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

$$$$