3722003
  -OEChem-04232414102D

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    8.9282    1.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962   -2.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -2.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5942   -1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8535    0.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
3722003

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
973

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAA8YIEAAAAAAACB0AAAHgQQQAAADAzF2ASwAYNAAAqMAqRWQHBDAZAkChBIiBmIAMgIYDKglTGUIQAggACoiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1,4-dioxo-3-(4-styrylpiperazin-1-yl)-2-naphthyl]thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1,4-dioxo-3-[4-(2-phenylethenyl)-1-piperazinyl]-2-naphthalenyl]-2-thiophenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1,4-dioxo-3-[4-(2-phenylethenyl)piperazin-1-yl]naphthalen-2-yl]thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_NAME>
N-[1,4-dioxo-3-[4-(2-phenylethenyl)piperazin-1-yl]naphthalen-2-yl]thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1,4-bis(oxidanylidene)-3-[4-(2-phenylethenyl)piperazin-1-yl]naphthalen-2-yl]thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1,4-diketo-3-(4-styrylpiperazino)-2-naphthyl]thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H23N3O4S2/c30-25-20-9-4-5-10-21(20)26(31)24(23(25)27-35(32,33)22-11-6-18-34-22)29-16-14-28(15-17-29)13-12-19-7-2-1-3-8-19/h1-13,18,27H,14-17H2

> <PUBCHEM_IUPAC_INCHIKEY>
HZHAXIFSACAPSZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
505.11299857

> <PUBCHEM_MOLECULAR_FORMULA>
C26H23N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
505.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1C=CC2=CC=CC=C2)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(=O)C5=CC=CS5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1C=CC2=CC=CC=C2)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(=O)C5=CC=CS5

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
505.11299857

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  22  1
18  20  8
18  21  8
2  27  8
2  32  8
20  23  8
21  24  8
23  25  8
24  25  8
26  29  8
26  30  8
27  28  8
28  31  8
29  33  8
30  34  8
31  32  8
33  35  8
34  35  8

$$$$