16196818
  -OEChem-05052412262D

 46 48  0     0  0  0  0  0  0999 V2000
    2.6443    4.1739    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    2.4139    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1739    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3261    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8261    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.1361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -4.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -0.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    2.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965    3.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  2  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 31  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 10 22  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
M  CHG  2   4  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
16196818

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABkAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAAB8AAAHgYQAAAADA7B2iQ+wZPMEAikAjRnRACDgKAxLzlI2Dg4bpgIZuLhk5GUMAhk0AHoyAeQgEAOAAACQAAAAAAAAASAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-1-(5-chloro-2-thienyl)-3-(3,5-dimethylanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-thioxo-prop-1-en-1-olate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-1-(5-chloro-2-thiophenyl)-3-(3,5-dimethylanilino)-2-(3-methyl-1-pyridin-1-iumyl)-3-sulfanylidene-1-propen-1-olate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-1-(5-chlorothiophen-2-yl)-3-(3,5-dimethylanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate

> <PUBCHEM_IUPAC_NAME>
(E)-1-(5-chlorothiophen-2-yl)-3-(3,5-dimethylanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-1-(5-chloranylthiophen-2-yl)-3-[(3,5-dimethylphenyl)amino]-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylidene-prop-1-en-1-olate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-1-(5-chloro-2-thienyl)-3-(3,5-dimethylanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-thioxo-prop-1-en-1-olate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19ClN2OS2/c1-13-5-4-8-24(12-13)19(20(25)17-6-7-18(22)27-17)21(26)23-16-10-14(2)9-15(3)11-16/h4-12H,1-3H3,(H-,23,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
JKURGCXLPXFNFT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.1

> <PUBCHEM_EXACT_MASS>
414.0627333

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19ClN2OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
415.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C[N+](=CC=C1)C(=C(C2=CC=C(S2)Cl)[O-])C(=S)NC3=CC(=CC(=C3)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C[N+](=CC=C1)/C(=C(\C2=CC=C(S2)Cl)/[O-])/C(=S)NC3=CC(=CC(=C3)C)C

> <PUBCHEM_CACTVS_TPSA>
99.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.0627333

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  16  8
14  15  8
15  19  8
17  20  8
19  20  8
2  23  8
2  27  8
23  25  8
25  26  8
26  27  8
5  14  8
5  17  8
8  12  8
8  13  8
9  13  8
9  16  8

$$$$