52893434
  -OEChem-05102420482D

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    2.0000    2.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
52893434

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
737

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAAWAAAAA8eMGDAAAAAACx/gAAHgQYAAAADwjB3gQ90PLIEAiuAzV3dACSgKJ1Ajkd2CE4ZNiIIPLg3ZGEIQhwiQLIyYcciMCPgAAAAAACAAAAAAQAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H25N5OS/c33-24(21-11-23(19-4-3-7-28-15-19)29-22-6-2-1-5-20(21)22)30-26-32-31-25(34-26)27-12-16-8-17(13-27)10-18(9-16)14-27/h1-7,11,15-18H,8-10,12-14H2,(H,30,32,33)

> <PUBCHEM_IUPAC_INCHIKEY>
HVHPQDUAVHMJCN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
467.17798161

> <PUBCHEM_MOLECULAR_FORMULA>
C27H25N5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
467.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2CC3CC1CC(C2)(C3)C4=NN=C(S4)NC(=O)C5=CC(=NC6=CC=CC=C65)C7=CN=CC=C7

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2CC3CC1CC(C2)(C3)C4=NN=C(S4)NC(=O)C5=CC(=NC6=CC=CC=C65)C7=CN=CC=C7

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.17798161

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  18  8
1  19  8
21  22  8
21  23  8
22  24  8
22  26  8
23  25  8
24  27  8
26  29  8
27  30  8
28  31  8
28  32  8
29  30  8
3  18  8
3  4  8
31  33  8
33  34  8
4  19  8
6  24  8
6  25  8
7  32  8
7  34  8

$$$$