12005295
  -OEChem-04262422572D

 48 51  0     1  0  0  0  0  0999 V2000
    7.1636    5.0821    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    1.2800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8714    0.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704    1.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    0.3295    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783   -4.1316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2316    2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -5.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208    3.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8744    3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8529    4.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742   -0.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385   -1.3152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112    0.7429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    0.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8250   -0.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6607    0.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -1.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.9468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -3.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996   -5.2747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815   -5.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783   -4.8895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.1368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6242    1.9753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    2.8470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1274    3.5151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4603    4.3868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  2  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12005295

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
666

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAEAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFgB9AAAHARAQAABrAjBXgQywfMMEAKgAyRiRHDCgDAhAiQI2Dg4ZLgIIOLAkZGEIAhggADIyhcQgMAOgAEAAAACAAAAAgAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,2-dimethyl-indole

> <PUBCHEM_IUPAC_CAS_NAME>
3-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,2-dimethylindole

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2<I>H</I>-pyridin-4-yl]-1,2-dimethylindole

> <PUBCHEM_IUPAC_NAME>
3-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,2-dimethylindole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,2-dimethyl-indole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1-brosyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dimethyl-indole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21BrN2O2S/c1-15-21(19-5-3-4-6-20(19)23(15)2)16-11-13-24(14-12-16)27(25,26)18-9-7-17(22)8-10-18/h3-11H,12-14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZGGJNHAEEIWHKY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
444.05071

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21BrN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
445.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=CC=CC=C2N1C)C3=CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=CC=CC=C2N1C)C3=CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)Br

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.05071

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  13  8
10  14  8
14  15  8
14  17  8
15  19  8
17  21  8
18  23  8
18  24  8
19  22  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8
6  13  8
6  15  8

$$$$