54679388
  -OEChem-05142409402D

 41 43  0     0  0  0  0  0  0999 V2000
    8.2347    0.7375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.2570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0437   -0.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7128    0.0794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6196    1.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6141    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2128    0.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0208    2.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -0.1525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.8423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.6718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -2.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    0.2474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    0.2567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -2.7707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -2.7615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6628    2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0180    2.0089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5708    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2157    1.8135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5872    2.6248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2730    3.4434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4544    3.1292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  1  0  0  0  0
  2 33  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 32  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  2  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679388

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
587

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsABAAAAAAAAAAAAAAAAAAWAAAAAgQAAAAAAAAACBgAAAHgQYCAAADAyBwgADEALAAgiuAgVwcACQAIJgIBkVCAEwAEiIBAooyAAEUAAUnQKIkQOQwCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-2-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-2-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-2-oxo-<I>N</I>-(5-propyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-1<I>H</I>-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-2-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-2-oxidanylidene-N-(5-propyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-2-keto-N-(5-propyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N4O3S/c1-2-5-10-18-19-15(23-10)17-14(22)11-12(20)8-6-3-4-7-9(8)16-13(11)21/h2-7H2,1H3,(H2,16,20,21)(H,17,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
YHEMAOCAJNDGGV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
334.10996162

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=NN=C(S1)NC(=O)C2=C(C3=C(CCCC3)NC2=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=NN=C(S1)NC(=O)C2=C(C3=C(CCCC3)NC2=O)O

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.10996162

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  21  8
1  22  8
13  14  8
13  15  8
15  16  8
16  17  8
5  14  8
5  17  8
7  21  8
7  8  8
8  22  8

$$$$