6435081
  -OEChem-05211310042D

 34 36  0     0  0  0  0  0  0999 V2000
    9.3493    3.0170    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    0.0103    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    1.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2215    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    0.9809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -0.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7215    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    0.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    1.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    1.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    2.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725    3.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7670    3.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5066   -1.2347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.4115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3125    1.4974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    2.6386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080    4.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0192    4.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 12  2  0  0  0  0
  3 10  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 21  2  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  2  0  0  0  0
 17 28  1  0  0  0  0
 18 22  1  0  0  0  0
 18 29  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 20 30  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  0  0  0  0
 22 24  2  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
6435081

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
577

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAAgAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgQ0AAAADAiDmAAxwIPQQACNAiVSUwCCAAAhAgkoiACAZMqIYCLAkbGUIAhohQLIyacQgAAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z)-3-(3-iodophenyl)-5-[(2-nitrophenyl)methylene]-2-thioxo-imidazolidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z)-3-(3-iodophenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-4-imidazolidinone

> <PUBCHEM_IUPAC_NAME>
(5Z)-3-(3-iodophenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z)-3-(3-iodanylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-imidazolidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z)-3-(3-iodophenyl)-5-(2-nitrobenzylidene)-2-thioxo-4-imidazolidinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H10IN3O3S/c17-11-5-3-6-12(9-11)19-15(21)13(18-16(19)24)8-10-4-1-2-7-14(10)20(22)23/h1-9H,(H,18,24)/b13-8-

> <PUBCHEM_IUPAC_INCHIKEY>
KEUWRSYUGRVVJE-JYRVWZFOSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
450.94876

> <PUBCHEM_MOLECULAR_FORMULA>
C16H10IN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
451.23837

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C=C2C(=O)N(C(=S)N2)C3=CC(=CC=C3)I)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)/C=C\2/C(=O)N(C(=S)N2)C3=CC(=CC=C3)I)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.94876

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  16  8
11  17  8
14  15  8
14  18  8
15  21  8
16  19  8
17  20  8
18  22  8
19  23  8
20  23  8
21  24  8
22  24  8

$$$$