53534834
  -OEChem-05112406462D

 38 41  0     0  0  0  0  0  0999 V2000
    4.7230    2.4139    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.8261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    2.4139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    3.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321    3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443    4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.3286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.5068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.5161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -3.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -3.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9459    4.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    4.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9427    3.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 24  1  0  0  0  0
  2 16  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  2  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  4 31  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6 21  2  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53534834

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oABAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAACx/gAAHgQYAAAADAjB3gQ/0PLIEAiuAzV3dACSgKJ1Ajkd2CE4ZNiIIPLA3ZGEIQhwiQLIyYcciMCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-pyridyl)quinoline-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-pyridinyl)-4-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(5-methyl-1,3,4-thiadiazol-2-yl)-2-pyridin-3-ylquinoline-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-pyridin-3-ylquinoline-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-pyridin-3-yl-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-pyridyl)cinchoninamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H13N5OS/c1-11-22-23-18(25-11)21-17(24)14-9-16(12-5-4-8-19-10-12)20-15-7-3-2-6-13(14)15/h2-10H,1H3,(H,21,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
RRCJJAXLAUQBDG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
347.08408123

> <PUBCHEM_MOLECULAR_FORMULA>
C18H13N5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
347.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN=C(S1)NC(=O)C2=CC(=NC3=CC=CC=C32)C4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN=C(S1)NC(=O)C2=CC(=NC3=CC=CC=C32)C4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.08408123

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  21  8
1  24  8
10  15  8
11  12  8
13  17  8
14  19  8
14  20  8
15  18  8
17  18  8
19  22  8
22  23  8
3  10  8
3  11  8
5  20  8
5  23  8
6  21  8
6  7  8
7  24  8
8  10  8
8  13  8
8  9  8
9  12  8

$$$$