7498662
  -OEChem-04192409022D

 47 50  0     0  0  0  0  0  0999 V2000
    9.8978   -2.9105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0728   -1.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -0.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    1.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446   -1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8047   -1.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7229   -1.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3834   -2.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8734   -3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4730    1.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0712    1.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3497    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5515    2.1342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0712   -0.4748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4730    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.1803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8588   -0.9138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0007   -2.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1191   -3.6990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    2.5928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.4397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.6667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 34  1  0  0  0  0
 12 15  2  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 26  1  0  0  0  0
 23 41  1  0  0  0  0
 24 27  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  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
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7498662

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
554

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAACx0AAAHgQQAAAADAjF2ASywYPAAAiMAiVSUACDAIAlChBIiBkIZMgIIDLglZGEIQhglgDoyYcYiICOgACAQAASAAAAAQCAACQAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-N-(1-thiophen-2-ylcarbonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-N-[1-(2-thenoyl)-3,4-dihydro-2H-quinolin-6-yl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20N2O2S/c1-15-6-2-3-8-18(15)21(25)23-17-10-11-19-16(14-17)7-4-12-24(19)22(26)20-9-5-13-27-20/h2-3,5-6,8-11,13-14H,4,7,12H2,1H3,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
HJUMABIFSOEWOS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
376.12454906

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
376.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C(=O)NC2=CC3=C(C=C2)N(CCC3)C(=O)C4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C(=O)NC2=CC3=C(C=C2)N(CCC3)C(=O)C4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
77.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.12454906

> <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>
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  16  8
1  22  8
10  12  8
11  13  8
12  15  8
13  15  8
16  18  8
18  21  8
19  20  8
19  23  8
20  24  8
21  22  8
23  26  8
24  27  8
26  27  8
9  10  8
9  11  8

$$$$