58154758
  -OEChem-05052418132D

 38 41  0     0  0  0  0  0  0999 V2000
    3.6179   -1.7004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5225   -0.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3992    1.4225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906   -0.1221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8633    1.4225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200   -2.6665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332    1.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332    2.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2652    1.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3992    3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    3.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332    1.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2652    2.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332    2.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1312    1.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1312    0.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9973    1.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   -1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9973   -0.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8633    0.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170   -3.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3992    4.0425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    4.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974    1.5896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    3.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974    3.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    0.1817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5943    0.1125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9973    2.5425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9973   -0.6975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4002    0.1125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197   -3.8274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872   -3.9545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144   -3.0869    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 18  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  2  0  0  0  0
  4 18  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  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  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>
58154758

> <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/0PLIEAiuAzV3dACSgKJ1Ajkd2CE4ZNiIIPrA3ZGEIYhwiQLIyccYiMCOAAACAAACAAAAAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-pyridyl)quinoline-8-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-pyridinyl)-8-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(5-methyl-1,3,4-thiadiazol-2-yl)-2-pyridin-3-ylquinoline-8-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-pyridin-3-ylquinoline-8-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-pyridin-3-yl-quinoline-8-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-pyridyl)quinoline-8-carboxamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
MUHWKQXULVODRA-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=CC3=C2N=C(C=C3)C4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN=C(S1)NC(=O)C2=CC=CC3=C2N=C(C=C3)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  14  8
11  15  8
12  15  8
13  16  8
14  16  8
17  19  8
17  20  8
19  22  8
22  23  8
3  11  8
3  8  8
5  20  8
5  23  8
6  21  8
6  7  8
7  24  8
8  10  8
8  9  8
9  12  8
9  13  8

$$$$