645845
  -OEChem-05142414112D

 43 44  0     0  0  0  0  0  0999 V2000
    6.3981    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    3.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    2.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    2.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    1.3955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    4.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    4.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    0.9863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    0.9956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  2  0  0  0  0
  4 21  2  0  0  0  0
  5 12  2  0  0  0  0
  5 15  1  0  0  0  0
  6 17  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
645845

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
486

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxgAAAHgQAAAAADByl3gKyiZIIFAi4B6TyTACi0CBhCDAAmDEwRJgIoPbokZGGIAhkoADoyA8QgMAOAAAAAAAAAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
isopropyl 4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-3-oxo-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)thio]-3-oxobutanoic acid propan-2-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
propan-2-yl 4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-3-oxobutanoate

> <PUBCHEM_IUPAC_NAME>
propan-2-yl 4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-3-oxobutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propan-2-yl 4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-3-oxidanylidene-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)thio]-3-keto-butyric acid isopropyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N2O3S/c1-11(2)22-16(21)8-14(20)10-23-17-13(9-18)7-12-5-3-4-6-15(12)19-17/h7,11H,3-6,8,10H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ICEFPOBRJPBXFL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
332.11946368

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
332.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)OC(=O)CC(=O)CSC1=C(C=C2CCCCC2=N1)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)OC(=O)CC(=O)CSC1=C(C=C2CCCCC2=N1)C#N

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.11946368

> <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>
11  12  8
11  13  8
13  14  8
14  15  8
5  12  8
5  15  8

$$$$