1399659
  -OEChem-04242410082D

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    3.7320    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1215    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
1399659

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
956

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAEAAAAAAAAAAAAAAAAAAAAAA8YMECAAAAAACBUAAAHgRQQAABrAzB2AQwAYNAAAKIAqRSQHDCABAkAAQIiBmIBOgIYDKAlTGUIQhggACIi9cZiYCOgAEAAAAQAAAAAgAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(4-benzylpiperazin-1-yl)-1,4-dioxo-2-naphthyl]-4-bromo-benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-bromo-N-[1,4-dioxo-3-[4-(phenylmethyl)-1-piperazinyl]-2-naphthalenyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-bromobenzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-bromobenzenesulfonamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H24BrN3O4S/c28-20-10-12-21(13-11-20)36(34,35)29-24-25(27(33)23-9-5-4-8-22(23)26(24)32)31-16-14-30(15-17-31)18-19-6-2-1-3-7-19/h1-13,29H,14-18H2

> <PUBCHEM_IUPAC_INCHIKEY>
AAFMPHWHUFNPNC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
565.06709

> <PUBCHEM_MOLECULAR_FORMULA>
C27H24BrN3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
566.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CC2=CC=CC=C2)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(=O)C5=CC=C(C=C5)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CC2=CC=CC=C2)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(=O)C5=CC=C(C=C5)Br

> <PUBCHEM_CACTVS_TPSA>
95.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
565.06709

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
18  22  8
18  23  8
19  21  8
19  24  8
21  25  8
22  29  8
23  30  8
24  26  8
25  27  8
26  27  8
28  32  8
28  33  8
29  31  8
30  31  8
32  34  8
33  35  8
34  36  8
35  36  8

$$$$