4843897
  -OEChem-05181318372D

 46 48  0     0  0  0  0  0  0999 V2000
    5.1350   -5.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  8 30  1  0  0  0  0
  8 46  1  0  0  0  0
  9 30  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 29  3  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 39  1  0  0  0  0
 20 24  2  0  0  0  0
 20 40  1  0  0  0  0
 21 25  2  0  0  0  0
 21 29  1  0  0  0  0
 22 26  1  0  0  0  0
 22 41  1  0  0  0  0
 23 27  2  0  0  0  0
 23 30  1  0  0  0  0
 24 27  1  0  0  0  0
 24 42  1  0  0  0  0
 25 28  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4843897

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
896

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgEAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgRASAABrADB2AQwCYIAAgKYBiDSCHBiABAkAAQIiBkICOgI5jKAFRCQcQAkwAGIm5+IyCCOAAEAgAAEgAAAAgEAAAkAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-bromo-5-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]sulfonyl-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-bromo-5-[[4-(2-cyanophenyl)sulfonyl-1-piperazinyl]sulfonyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-bromo-5-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]sulfonylbenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-bromanyl-5-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]sulfonyl-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-bromo-5-[4-(2-cyanophenyl)sulfonylpiperazino]sulfonyl-benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16BrN3O6S2/c19-16-6-5-14(11-15(16)18(23)24)29(25,26)21-7-9-22(10-8-21)30(27,28)17-4-2-1-3-13(17)12-20/h1-6,11H,7-10H2,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
QLDHNCHEHBDCLG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
512.966389

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16BrN3O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
514.37014

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1S(=O)(=O)C2=CC(=C(C=C2)Br)C(=O)O)S(=O)(=O)C3=CC=CC=C3C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1S(=O)(=O)C2=CC(=C(C=C2)Br)C(=O)O)S(=O)(=O)C3=CC=CC=C3C#N

> <PUBCHEM_CACTVS_TPSA>
153

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
512.966389

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
17  19  8
17  20  8
18  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  27  8
25  28  8
26  28  8

$$$$