41011069
  -OEChem-04252403142D

 51 54  0     1  0  0  0  0  0999 V2000
    3.7320   -4.7500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  6  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
41011069

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
827

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAEAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgRQQAABrQzB2AQyAYNAAAKIAqRSQHBCABAkAAQIiBmIAOgIIDKAlTGEIQAggACIi9cZiYCOgAEAAAAQAAAAAgAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-bromo-N-[3-[(3S)-3-methyl-1-piperidyl]-1,4-dioxo-2-naphthyl]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-bromo-N-[3-[(3S)-3-methyl-1-piperidinyl]-1,4-dioxo-2-naphthalenyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-bromo-<I>N</I>-[3-[(3<I>S</I>)-3-methylpiperidin-1-yl]-1,4-dioxonaphthalen-2-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-bromo-N-[3-[(3S)-3-methylpiperidin-1-yl]-1,4-dioxonaphthalen-2-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-bromanyl-N-[3-[(3S)-3-methylpiperidin-1-yl]-1,4-bis(oxidanylidene)naphthalen-2-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-bromo-N-[1,4-diketo-3-[(3S)-3-methylpiperidino]-2-naphthyl]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21BrN2O4S/c1-14-5-4-12-25(13-14)20-19(21(26)17-6-2-3-7-18(17)22(20)27)24-30(28,29)16-10-8-15(23)9-11-16/h2-3,6-11,14,24H,4-5,12-13H2,1H3/t14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FARBCTAYWWFVGC-AWEZNQCLSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
488.04054

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21BrN2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
489.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCN(C1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=C(C=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CCCN(C1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=C(C=C4)Br

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
488.04054

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
18  20  8
18  21  8
20  22  8
21  23  8
22  25  8
23  25  8
24  26  8
24  27  8
26  28  8
27  29  8
28  30  8
29  30  8
9  15  6

$$$$