46505422
  -OEChem-04182421162D

 77 80  0     1  0  0  0  0  0999 V2000
   11.1771    0.2891    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6569    0.2891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7305    3.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170   -3.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    4.4716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    2.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0871    3.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9170    1.5491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2627    4.6807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170    0.0103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1482    4.0807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4993    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0816    2.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6804    3.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5048    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9170    1.5491    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.6694    3.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2682    4.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6080    0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260    0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3292    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8505    5.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170   -0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7360    3.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830   -1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510   -1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830   -2.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510   -2.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170   -2.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1537    3.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    4.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    3.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714    4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    2.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    3.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510   -4.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510   -5.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    3.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    4.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3284    1.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0566    1.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9107    2.3621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6389    2.6863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2497    4.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1664    3.6295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6757    2.9541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9476    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1985    2.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1001    3.3212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1834    4.1138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4391    5.3812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7109    5.0570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8152    2.7049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8985    1.9122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3521    5.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2149    5.9913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3489    5.8541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8200   -1.1797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0140   -1.1797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4004    4.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8200   -2.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0140   -2.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8180    5.3516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114    2.5611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2069    5.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    2.3917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3389   -3.9071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404   -4.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310   -5.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510   -6.1097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1710   -5.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    4.0953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    3.7711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    5.5405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    5.6777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    4.8117    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 29  1  0  0  0  0
  4 36  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6 38  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 61  1  0  0  0  0
 12 15  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 17  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 18  1  0  0  0  0
 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 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 21 24  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  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 59  1  0  0  0  0
 26 28  2  0  0  0  0
 26 60  1  0  0  0  0
 27 29  2  0  0  0  0
 27 62  1  0  0  0  0
 28 29  1  0  0  0  0
 28 63  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 64  1  0  0  0  0
 32 34  2  0  0  0  0
 32 65  1  0  0  0  0
 33 35  2  0  0  0  0
 33 66  1  0  0  0  0
 34 35  1  0  0  0  0
 34 67  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 36 68  1  0  0  0  0
 36 69  1  0  0  0  0
 37 70  1  0  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 39 40  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
M  END
> <PUBCHEM_COMPOUND_CID>
46505422

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
882

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAABQAAAHgQQAAAADCzhmAYzzoPABACMAiXSWACCCAAlIggIiAGObMiMZjrE9buWOSjs1RPI6ae92SOeCEAAAAAAAAAQgAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H37N5O5S/c1-4-38-24-12-10-23(11-13-24)34-27(36)25(33(29(34)40)19-18-32-16-14-31(3)15-17-32)20-26(35)30-22-8-6-21(7-9-22)28(37)39-5-2/h6-13,25H,4-5,14-20H2,1-3H3,(H,30,35)

> <PUBCHEM_IUPAC_INCHIKEY>
ATLGHMHIFSYPPX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
567.25154047

> <PUBCHEM_MOLECULAR_FORMULA>
C29H37N5O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
567.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)N2C(=O)C(N(C2=S)CCN3CCN(CC3)C)CC(=O)NC4=CC=C(C=C4)C(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)N2C(=O)C(N(C2=S)CCN3CCN(CC3)C)CC(=O)NC4=CC=C(C=C4)C(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
567.25154047

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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  33  8
32  34  8
33  35  8
34  35  8

$$$$