132327106
  -OEChem-06192423312D

 33 34  0     0  0  0  0  0  0999 V2000
    2.8660    0.2549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747   -1.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.2203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067   -1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951   -2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517    2.7686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534    2.7594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750    1.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732    2.3594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732    0.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750    0.8402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.0649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7472   -0.9859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6546   -2.5934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7284   -2.6058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132327106

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
438

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgQAAAAADAjB2ASywYMAAAqIAiVSUHDCAAAhChAIiBgIZMgIICLgkZGEIAxghgDIyIcQgIAOEAAAACACAAAgAAAAQAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(7-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(7-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(7-methylsulfonyl-3,4-dihydro-2<I>H</I>-quinolin-1-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
1-(7-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(7-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(7-mesyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H15NO3S/c1-3-13(15)14-8-4-5-10-6-7-11(9-12(10)14)18(2,16)17/h3,6-7,9H,1,4-5,8H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FGYHRRDGOBEQOQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
265.07726451

> <PUBCHEM_MOLECULAR_FORMULA>
C13H15NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
265.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)C1=CC2=C(CCCN2C(=O)C=C)C=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)C1=CC2=C(CCCN2C(=O)C=C)C=C1

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
265.07726451

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
10  11  8
11  12  8
12  14  8
13  14  8
8  10  8
8  13  8

$$$$
