3608293
  -OEChem-05231320432D

 40 43  0     0  0  0  0  0  0999 V2000
    3.4782    3.6433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    2.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808    1.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808    2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    0.8388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675   -0.0058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675    3.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -0.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5165    0.8159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5165    2.4817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    1.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457   -3.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266   -1.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797   -1.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066   -2.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    4.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -4.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517   -3.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 20 24  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3608293

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
474

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IABAAAAAAAAAAAAAAAAAASAAAAA8WIAAAAAAAACx/gAAHgQQAAAADAjF3gS/8fLIEAisAzd3dACDgKk1CjBJ2Dk4ZNiIIPLgnZGEIQhohQLoyacciMCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-methyl-2-pyridyl)-2-(2-thienyl)quinoline-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-methyl-2-pyridinyl)-2-thiophen-2-yl-4-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME>
N-(3-methylpyridin-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-methylpyridin-2-yl)-2-thiophen-2-yl-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-methyl-2-pyridyl)-2-(2-thienyl)cinchoninamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H15N3OS/c1-13-6-4-10-21-19(13)23-20(24)15-12-17(18-9-5-11-25-18)22-16-8-3-2-7-14(15)16/h2-12H,1H3,(H,21,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
MECNIHZNFBFIBU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
345.093583

> <PUBCHEM_MOLECULAR_FORMULA>
C20H15N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
345.4176

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N=CC=C1)NC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N=CC=C1)NC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.093583

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  14  8
1  23  8
11  15  8
13  17  8
14  19  8
15  17  8
16  18  8
18  20  8
19  22  8
20  24  8
22  23  8
24  25  8
3  8  8
3  9  8
5  16  8
5  25  8
6  11  8
6  7  8
6  8  8
7  10  8
8  13  8
9  10  8

$$$$