52898622
  -OEChem-04252413092D

 45 49  0     0  0  0  0  0  0999 V2000
    4.7230    1.8418    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    2.7928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    1.8418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.2460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.2460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443    3.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007    4.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566    3.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    4.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    3.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131    4.4926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6977    5.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442    3.8553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596    3.1459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    5.3584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006    4.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.4360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.5914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.9006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.4131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.1260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -4.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -2.9360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -5.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 36  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  2  0  0  0  0
  7 27  2  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52898622

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
553

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAABgAWAAAAA8WIAAAAAAAACx/gAAHgQYAAAADQjB3gQ90PLIEAiuAzV3dACSgKJ1Ajkd2CE4ZNiIIPLgnZGEIQhwiQLIyYcciMCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17N5OS/c27-19(24-21-26-25-20(28-21)14-4-3-5-14)16-12-18(13-8-10-22-11-9-13)23-17-7-2-1-6-15(16)17/h1-2,6-12,14H,3-5H2,(H,24,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
DKAFJBLSFHJZGR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
387.11538136

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17N5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
387.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(C1)C2=NN=C(S2)NC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=NC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(C1)C2=NN=C(S2)NC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=NC=C5

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.11538136

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  12  8
1  13  8
14  16  8
14  18  8
16  17  8
16  20  8
17  22  8
18  19  8
20  23  8
21  25  8
21  26  8
22  24  8
23  24  8
25  27  8
26  28  8
3  12  8
3  4  8
4  13  8
6  17  8
6  19  8
7  27  8
7  28  8

$$$$