4852619
  -OEChem-05231311032D

 55 57  0     0  0  0  0  0  0999 V2000
    9.7942   -1.2327    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    0.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6547   -2.2601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2675   -2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8946   -2.2745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5263    2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3685    0.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5921    1.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7443    1.3272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010    0.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1951   -1.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6900    0.8042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3100   -0.2696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 21  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
4852619

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
534

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgQQAAAADAzF3gayx/LIFAioAyVyVACC2CBhKjAImLg+7JgNJuLksZuEMCpk1hHq6Aew0NIOqAADAAACQABQAAYAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(3,4-dimethoxyphenyl)methyl]-2-[(4,6,8-trimethyl-2-quinolyl)sulfanyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(3,4-dimethoxyphenyl)methyl]-2-[(4,6,8-trimethyl-2-quinolinyl)thio]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[(3,4-dimethoxyphenyl)methyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(3,4-dimethoxyphenyl)methyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(4,6,8-trimethyl-2-quinolyl)thio]-N-veratryl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N2O3S/c1-14-8-16(3)23-18(9-14)15(2)10-22(25-23)29-13-21(26)24-12-17-6-7-19(27-4)20(11-17)28-5/h6-11H,12-13H2,1-5H3,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
BKTGPOXTEVYYQA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
410.166414

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
410.52914

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C2C(=C1)C(=CC(=N2)SCC(=O)NCC3=CC(=C(C=C3)OC)OC)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C2C(=C1)C(=CC(=N2)SCC(=O)NCC3=CC(=C(C=C3)OC)OC)C)C

> <PUBCHEM_CACTVS_TPSA>
85.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.166414

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  12  8
12  13  8
14  15  8
20  22  8
20  24  8
22  25  8
24  27  8
25  26  8
26  27  8
5  15  8
5  8  8
7  10  8
7  11  8
7  8  8
8  9  8
9  13  8

$$$$