53393127
  -OEChem-09272320532D

 43 45  0     1  0  0  0  0  0999 V2000
    5.5891   -1.7071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103   -3.4672    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.3807    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660    1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2071   -1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981   -2.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -2.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7170   -4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    2.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    2.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -0.5942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -0.5942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.5353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.7739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.7136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.0478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7968   -1.5155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    2.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    3.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2625   -3.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841    4.3807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.0007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    4.3807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1506   -4.6329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9692   -4.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2834   -4.1285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  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 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53393127

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
473

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABgAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAACxwAAAHgQAAAAADCjh2AayCYMABAiMAiHSGACDAYAkCBBIiBmIBMgKIDKglTGHIQhkhgC4iYeYyLCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-(5-methylsulfanylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[5-(methylthio)-2-thiophenyl]-oxomethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-(5-methylsulfanylthiophene-2-carbonyl)-3,4-dihydro-1<I>H</I>-isoquinoline-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-(5-methylsulfanylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-(5-methylsulfanylthiophen-2-yl)carbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[5-(methylthio)thiophene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19NO3S2/c1-3-22-18(21)14-10-12-6-4-5-7-13(12)11-19(14)17(20)15-8-9-16(23-2)24-15/h4-9,14H,3,10-11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
UIEBLUZPSFAFOC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
361.08063582

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19NO3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
361.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1CC2=CC=CC=C2CN1C(=O)C3=CC=C(S3)SC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1CC2=CC=CC=C2CN1C(=O)C3=CC=C(S3)SC

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.08063582

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  18  8
1  22  8
10  11  8
10  14  8
11  15  8
14  16  8
15  17  8
16  17  8
18  19  8
19  21  8
21  22  8
7  12  3

$$$$