56932093
  -OEChem-04252412002D

 39 41  0     0  0  0  0  0  0999 V2000
    3.0000   -1.4806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -3.0684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920   -0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -3.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -0.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848   -1.1352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    2.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    2.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120    3.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9338   -0.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9338    1.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -2.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -4.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    2.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644   -4.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709    4.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    4.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  2  0  0  0  0
 18 23  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56932093

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
709

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABgAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAACBwAAAHgQQQAAADAzF2ASwAYLAAAqMAqRSQHDDAZAkCBBIiJmIAMgIIDKglTGEIQAgkACoiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14N2O4S2/c1-2-9-18-14-15(19-25(22,23)13-8-5-10-24-13)17(21)12-7-4-3-6-11(12)16(14)20/h2-8,10,18-19H,1,9H2

> <PUBCHEM_IUPAC_INCHIKEY>
CARYQVUASOIQOL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
374.03949928

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
374.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCNC1=C(C(=O)C2=CC=CC=C2C1=O)NS(=O)(=O)C3=CC=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCNC1=C(C(=O)C2=CC=CC=C2C1=O)NS(=O)(=O)C3=CC=CS3

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.03949928

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
11  12  8
11  15  8
12  16  8
15  19  8
16  20  8
17  21  8
19  20  8
2  17  8
2  24  8
21  22  8
22  24  8

$$$$