51180508
  -OEChem-05052420282D

 38 40  0     0  0  0  0  0  0999 V2000
    3.6180   -0.8199    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -1.7710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.7679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4350    2.2332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901   -3.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -2.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778   -4.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955   -3.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    3.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    2.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    4.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    3.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4350    4.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    3.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    2.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067   -3.4287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108   -2.9267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275   -2.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763   -4.6670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4423   -4.8041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -3.9381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -2.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789   -3.6629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604   -4.2147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    2.4579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    1.0779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    4.0779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4278    4.9225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8768    4.1008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8768    2.4350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 15  2  0  0  0  0
  6 13  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51180508

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
392

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAACx/AAAHgQYAAAADQjB3gQ/0PLIEAiuAzV3dACSgKJ1Ajkd2CE4ZNiIIPrg3ZGEIYhwiQLIyccYiMCOAAACAAACAAAAAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(5-isobutyl-1,3,4-thiadiazol-2-yl)quinoline-8-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-8-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]quinoline-8-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]quinoline-8-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]quinoline-8-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(5-isobutyl-1,3,4-thiadiazol-2-yl)quinoline-8-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16N4OS/c1-10(2)9-13-19-20-16(22-13)18-15(21)12-7-3-5-11-6-4-8-17-14(11)12/h3-8,10H,9H2,1-2H3,(H,18,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
IIJCSFUZQNHEDY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
312.10448232

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
312.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1=NN=C(S1)NC(=O)C2=CC=CC3=C2N=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1=NN=C(S1)NC(=O)C2=CC=CC3=C2N=CC=C3

> <PUBCHEM_CACTVS_TPSA>
96

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.10448232

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  15  8
12  13  8
12  17  8
13  14  8
14  18  8
14  20  8
17  19  8
18  19  8
20  21  8
21  22  8
3  11  8
3  5  8
5  15  8
6  13  8
6  22  8

$$$$