3816676
  -OEChem-05072412172D

 52 55  0     0  0  0  0  0  0999 V2000
    5.4641   -4.9050    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    0.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    2.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -0.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    1.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  2  0  0  0  0
  5 21  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 42  1  0  0  0  0
 10 17  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 27  1  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 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  2  0  0  0  0
 29 50  1  0  0  0  0
 30 32  2  0  0  0  0
 30 51  1  0  0  0  0
 31 32  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3816676

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
912

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAEAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgRQQAABrQzB2AQwAYNAAAKIAqVSUHBCABAkAAQIiBmIAOgIIDKAlTGEIQAgkACIi9cdiYCOgAEAAAAQAAAAAgAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxo-2-naphthyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxo-2-naphthalenyl]-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-[(4-bromophenyl)sulfonylamino]-1,4-bis(oxidanylidene)naphthalen-2-yl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-(brosylamino)-1,4-diketo-2-naphthyl]isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20BrN3O5S/c23-14-5-7-15(8-6-14)32(30,31)25-18-19(26-11-9-13(10-12-26)22(24)29)21(28)17-4-2-1-3-16(17)20(18)27/h1-8,13,25H,9-12H2,(H2,24,29)

> <PUBCHEM_IUPAC_INCHIKEY>
NCBMMENYJHPYPJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
517.03070

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20BrN3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
518.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C(=O)N)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=C(C=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C(=O)N)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=C(C=C4)Br

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
517.03070

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
20  22  8
20  23  8
22  24  8
23  25  8
24  27  8
25  27  8
26  28  8
26  29  8
28  30  8
29  31  8
30  32  8
31  32  8

$$$$