56642861
  -OEChem-04262408042D

 41 43  0     0  0  0  0  0  0999 V2000
    5.5301   -1.5021    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192    3.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -4.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.4979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.4979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -4.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -2.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -4.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -4.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -4.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -4.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9372    3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6282    4.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282    4.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.8475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -5.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -2.6921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -4.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.9422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.1659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9522   -5.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -4.8121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5722   -3.9652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082   -1.5847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067   -0.8944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991    0.1879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651    1.6879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5269    3.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9926    5.0383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    5.0383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  2  0  0  0  0
  3 20  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 37  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
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 12 26  1  0  0  0  0
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 13 27  1  0  0  0  0
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 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642861

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
460

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAACx/AAAHgQYAAAADAzl3gayxfJqFEioA71z1ASSiCAlKjAamDk2bNgMJvLktZuGOSzk2BHo6YeYgMAOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2,6-dimethyl-4-quinolyl)sulfanyl]-N-[(E)-2-furylmethyleneamino]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2,6-dimethyl-4-quinolinyl)thio]-N-[(E)-2-furanylmethylideneamino]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2,6-dimethylquinolin-4-yl)sulfanyl-<I>N</I>-[(<I>E</I>)-furan-2-ylmethylideneamino]acetamide

> <PUBCHEM_IUPAC_NAME>
2-(2,6-dimethylquinolin-4-yl)sulfanyl-N-[(E)-furan-2-ylmethylideneamino]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2,6-dimethylquinolin-4-yl)sulfanyl-N-[(E)-furan-2-ylmethylideneamino]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2,6-dimethyl-4-quinolyl)thio]-N-[(E)-2-furfurylideneamino]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N3O2S/c1-12-5-6-16-15(8-12)17(9-13(2)20-16)24-11-18(22)21-19-10-14-4-3-7-23-14/h3-10H,11H2,1-2H3,(H,21,22)/b19-10+

> <PUBCHEM_IUPAC_INCHIKEY>
HGUXNVMJWVMTQC-VXLYETTFSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
339.10414797

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
339.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C(N=C2C=C1)C)SCC(=O)NN=CC3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C(N=C2C=C1)C)SCC(=O)N/N=C/C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
92.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.10414797

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
11  15  8
12  15  8
13  14  8
20  22  8
22  23  8
23  24  8
3  20  8
3  24  8
4  14  8
4  8  8
7  10  8
7  8  8
7  9  8
8  12  8
9  13  8

$$$$