41011535
  -OEChem-05132406352D

 59 62  0     0  0  0  0  0  0999 V2000
    4.6456   -0.9311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255    4.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    1.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4526    4.1232    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8147    0.6780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -0.2925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404    3.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    3.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481    5.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    2.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301    3.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    5.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    1.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7160   -1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5349   -2.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1172   -2.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5295   -3.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4472    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    2.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711    3.7601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    3.0214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896    3.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9666    5.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4981    5.7193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1197    2.7473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030    1.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    3.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801    3.3405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813    6.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886    5.9551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355    1.2449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6522    2.0376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.7144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -1.9503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0749   -0.8090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1705   -3.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7338   -2.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7816   -3.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.9875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.8344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.0613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  2  0  0  0  0
  4 27  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  3  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 48  1  0  0  0  0
 22 26  2  0  0  0  0
 22 49  1  0  0  0  0
 23 28  1  0  0  0  0
 23 50  1  0  0  0  0
 24 29  2  0  0  0  0
 24 51  1  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
41011535

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
649

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAABQAAAHgQQAAAADAzh2AYzxoPABAioAiVSdACCGAFgIhAJiIAObMgOJiKE+ZuHMCBk1hGY6YeQwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(4-methoxyphenyl)methylene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-phenylimino-thiazolidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(4-methoxyphenyl)methylidene]-3-[3-(4-morpholin-4-iumyl)propyl]-2-phenylimino-4-thiazolidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(4-methoxyphenyl)methylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-phenylimino-1,3-thiazolidin-4-one

> <PUBCHEM_IUPAC_NAME>
5-[(4-methoxyphenyl)methylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-phenylimino-1,3-thiazolidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(4-methoxyphenyl)methylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-phenylimino-1,3-thiazolidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-morpholin-4-ium-4-ylpropyl)-5-p-anisylidene-2-phenylimino-thiazolidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H27N3O3S/c1-29-21-10-8-19(9-11-21)18-22-23(28)27(13-5-12-26-14-16-30-17-15-26)24(31-22)25-20-6-3-2-4-7-20/h2-4,6-11,18H,5,12-17H2,1H3/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
FIOYQXGHBGYYGT-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
438.18513794

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28N3O3S+

> <PUBCHEM_MOLECULAR_WEIGHT>
438.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C=C2C(=O)N(C(=NC3=CC=CC=C3)S2)CCC[NH+]4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C=C2C(=O)N(C(=NC3=CC=CC=C3)S2)CCC[NH+]4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.18513794

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  18  1
19  21  8
19  22  8
20  23  8
20  24  8
21  25  8
22  26  8
23  28  8
24  29  8
25  27  8
26  27  8
28  30  8
29  30  8

$$$$