47004589
  -OEChem-05042406162D

 42 46  0     0  0  0  0  0  0999 V2000
    4.7230    1.9166    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    2.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    1.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.1712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.1712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443    3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398    4.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307    4.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321    2.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231    3.8989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9357    4.8421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    5.2284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847    4.5141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840    3.5694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.3612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.5166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.0041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -4.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -5.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -2.8612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  2  0  0  0  0
  7 26  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  2  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47004589

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
539

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oABAAAAAAAAAAAAAGAAAAWAAAAA8WIAAAAAAAACx/gAAHgQYAAAADQjB3gQ90PLIEAiuAzV3dACSgKJ1Ajkd2CE4ZNiIIPLgnZGEIQhwiQLIyYcciMCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H15N5OS/c26-18(23-20-25-24-19(27-20)13-5-6-13)15-11-17(12-7-9-21-10-8-12)22-16-4-2-1-3-14(15)16/h1-4,7-11,13H,5-6H2,(H,23,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
BFOVGHPWYOKVJV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
373.09973129

> <PUBCHEM_MOLECULAR_FORMULA>
C20H15N5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
373.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1C2=NN=C(S2)NC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=NC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1C2=NN=C(S2)NC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=NC=C5

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.09973129

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  11  8
1  12  8
13  15  8
13  17  8
15  16  8
15  19  8
16  21  8
17  18  8
19  22  8
20  24  8
20  25  8
21  23  8
22  23  8
24  26  8
25  27  8
3  11  8
3  4  8
4  12  8
6  16  8
6  18  8
7  26  8
7  27  8

$$$$