51084367
  -OEChem-06192423222D

 40 42  0     1  0  0  0  0  0999 V2000
    3.4782   -0.6672    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4429   -1.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6728   -1.2074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.3273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6728    0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.8273    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0468    0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -0.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5788    0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5788   -0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    1.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0664    1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2682    1.3318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.4473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1897    0.2420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7879    0.9318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098   -0.9827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6656   -1.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8008    1.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.4473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5608    1.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    0.0557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677    1.8411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323    2.3186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    1.5833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -1.4415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
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 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51084367

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
442

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAACxwAAAHgQQAAAADCjF2ASywYLAAAiMAiVSUACDAIAlChBIiJkIZMgIIDLglZGEIQhglgDoyQcYicCeCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methyl-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-2-thiophenecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methyl-<I>N</I>-[1-(2-oxo-3,4-dihydro-1<I>H</I>-quinolin-6-yl)ethyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
3-methyl-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-N-[1-(2-oxidanylidene-3,4-dihydro-1H-quinolin-6-yl)ethyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(2-keto-3,4-dihydro-1H-quinolin-6-yl)ethyl]-3-methyl-thiophene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N2O2S/c1-10-7-8-22-16(10)17(21)18-11(2)12-3-5-14-13(9-12)4-6-15(20)19-14/h3,5,7-9,11H,4,6H2,1-2H3,(H,18,21)(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
CHEOYYPWQCEDHC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
314.10889899

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
314.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC=C1)C(=O)NC(C)C2=CC3=C(C=C2)NC(=O)CC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC=C1)C(=O)NC(C)C2=CC3=C(C=C2)NC(=O)CC3

> <PUBCHEM_CACTVS_TPSA>
86.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.10889899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  18  8
1  22  8
10  14  8
13  14  8
18  19  8
19  20  8
20  22  8
6  10  8
6  11  8
8  16  3
9  11  8
9  13  8

$$$$
