60388317
  -OEChem-04252403532D

 47 50  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
    4.6660   -3.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    2.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    1.5526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.5352    0.0000 N   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
    4.4443    3.3126    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
    5.8455    4.3307    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
    3.8000   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0352    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
    5.5321    0.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.5352    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
    2.0000   -3.0560    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
    7.2641   -3.0352    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
    8.1301   -4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344    4.1614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    3.6594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    2.8667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648    5.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988    5.5368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    4.6708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103    3.7141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4621    4.3955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7807    4.9473    0.0000 H   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
    6.0690   -0.3452    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
    5.8612   -4.8452    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
    7.2641   -5.6552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -4.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 41  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6 19  2  0  0  0  0
  7 26  1  0  0  0  0
  7 28  2  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 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 38  1  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60388317

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAACx/gAAHgQYAAAADQjB3gQ/0PLIEAiuAzV3dACSgKJ1Ajkd2CE4ZNiIIPLg3ZGEIQhwiQLIyYcciMCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N5OS/c1-13(2)10-19-25-26-21(28-19)24-20(27)16-11-18(14-6-5-9-22-12-14)23-17-8-4-3-7-15(16)17/h3-9,11-13H,10H2,1-2H3,(H,24,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
QCMBANOTOLKURY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
389.13103142

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19N5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
389.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1=NN=C(S1)NC(=O)C2=CC(=NC3=CC=CC=C32)C4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1=NN=C(S1)NC(=O)C2=CC(=NC3=CC=CC=C32)C4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.13103142

> <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  19  8
13  14  8
13  15  8
13  20  8
14  17  8
15  21  8
16  17  8
20  23  8
21  24  8
22  25  8
22  26  8
23  24  8
25  27  8
27  28  8
3  15  8
3  16  8
5  12  8
5  6  8
6  19  8
7  26  8
7  28  8

$$$$