55810221
  -OEChem-04172423572D

 48 52  0     0  0  0  0  0  0999 V2000
    4.7230    1.5526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4498    3.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981   -3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9061   -3.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -5.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -5.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321    2.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443    3.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    4.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2632    5.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2687    4.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620    4.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.8806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.1898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -4.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -3.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -5.6552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862   -5.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -5.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062   -4.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676    4.2910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154    5.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043    5.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454    3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 26  1  0  0  0  0
  2 16  2  0  0  0  0
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  4 41  1  0  0  0  0
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  6 26  2  0  0  0  0
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 27 28  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
55810221

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
613

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAACx/gAAHgQYAAAADAjB3gQ/0PLIEAiuAzV3dACSgKJ1Ajkd2CE4ZNiIYPLgnZGUIQhwiQLIyYcciMCOwAAAAAACAACAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(p-tolyl)-N-[5-(2-pyridyl)-1,3,4-thiadiazol-2-yl]quinoline-4-carboxamide

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(p-tolyl)-N-[5-(2-pyridyl)-1,3,4-thiadiazol-2-yl]cinchoninamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H17N5OS/c1-15-9-11-16(12-10-15)21-14-18(17-6-2-3-7-19(17)26-21)22(30)27-24-29-28-23(31-24)20-8-4-5-13-25-20/h2-14H,1H3,(H,27,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
JREMZVDCDXCZPV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
423.11538136

> <PUBCHEM_MOLECULAR_FORMULA>
C24H17N5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
423.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC4=NN=C(S4)C5=CC=CC=N5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC4=NN=C(S4)C5=CC=CC=N5

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.11538136

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  25  8
1  26  8
10  12  8
11  15  8
13  17  8
13  18  8
14  19  8
15  21  8
17  22  8
18  23  8
19  21  8
20  22  8
20  23  8
27  28  8
28  29  8
29  30  8
3  10  8
3  11  8
30  31  8
5  25  8
5  6  8
6  26  8
7  27  8
7  31  8
8  11  8
8  14  8
8  9  8
9  12  8

$$$$