44263518
  -OEChem-04192402192D

 54 57  0     1  0  0  0  0  0999 V2000
    2.0000   -0.6550    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1550    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8450    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    1.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    2.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 25  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 51  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  1  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  1  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 40  1  0  0  0  0
 19 26  2  0  0  0  0
 19 41  1  0  0  0  0
 21 27  1  0  0  0  0
 21 42  1  0  0  0  0
 22 28  2  0  0  0  0
 22 43  1  0  0  0  0
 23 30  1  0  0  0  0
 23 44  1  0  0  0  0
 24 31  2  0  0  0  0
 24 45  1  0  0  0  0
 25 29  2  0  0  0  0
 26 29  1  0  0  0  0
 26 46  1  0  0  0  0
 27 32  2  0  0  0  0
 27 47  1  0  0  0  0
 28 32  1  0  0  0  0
 28 48  1  0  0  0  0
 30 33  2  0  0  0  0
 30 49  1  0  0  0  0
 31 33  1  0  0  0  0
 31 50  1  0  0  0  0
 33 34  1  0  0  0  0
 34 52  1  0  0  0  0
 34 53  1  0  0  0  0
 34 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44263518

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
863

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABGEAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAAABUAAAHgZASAABrCrB2CQyCYIAAgKIAiDSCHDCABAgBQQIilkIBugIJDqBkxGEcAhmgACIm5eYyKCOFgAAIAAAAAQsAABAAAAACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,6S)-6-(4-bromophenyl)-2-(3,4-dichlorophenyl)-1-(p-tolylsulfonyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,6S)-6-(4-bromophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,6<I>S</I>)-6-(4-bromophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2<I>H</I>-pyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,6S)-6-(4-bromophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,6S)-6-(4-bromophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,6S)-6-(4-bromophenyl)-2-(3,4-dichlorophenyl)-1-tosyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H20BrCl2NO4S/c1-15-2-9-19(10-3-15)34(32,33)29-23(17-6-12-21(27)22(28)14-17)13-11-20(25(30)31)24(29)16-4-7-18(26)8-5-16/h2-12,14,23-24H,13H2,1H3,(H,30,31)/t23-,24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LNAQJWDVDQVPBT-ZEQRLZLVSA-N

> <PUBCHEM_XLOGP3_AA>
6.5

> <PUBCHEM_EXACT_MASS>
578.96735

> <PUBCHEM_MOLECULAR_FORMULA>
C25H20BrCl2NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
581.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2C(CC=C(C2C3=CC=C(C=C3)Br)C(=O)O)C4=CC(=C(C=C4)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2[C@@H](CC=C([C@@H]2C3=CC=C(C=C3)Br)C(=O)O)C4=CC(=C(C=C4)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
578.96735

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  15  5
11  16  5
15  18  8
15  19  8
16  21  8
16  22  8
17  23  8
17  24  8
18  25  8
19  26  8
21  27  8
22  28  8
23  30  8
24  31  8
25  29  8
26  29  8
27  32  8
28  32  8
30  33  8
31  33  8

$$$$