25040288
  -OEChem-05102420522D

 45 48  0     0  0  0  0  0  0999 V2000
    5.3147   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -2.9945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2102    2.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4012    1.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    3.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8067    2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8067   -0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7128    1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7128    0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -1.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8302    2.9945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2750    3.6111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    1.2288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7112    1.0563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236    3.7921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    3.4546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305    2.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172    1.8757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    2.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996   -0.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2485    1.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2485    0.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -0.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -2.2716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -3.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3 15  2  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25040288

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
750

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAWJAAAAwQAAAAAAAAACBwAAAHgQQQAAADAzF2ASwAYNAAAqMAqRSQHDDAIAkCBBIiJmIBMgIIDKglTGEIQBggACoiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4-dioxo-3-pyrrolidin-1-yl-N-(2-thienylmethyl)naphthalene-2-sulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
1,4-dioxo-3-(1-pyrrolidinyl)-N-(thiophen-2-ylmethyl)-2-naphthalenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,4-dioxo-3-pyrrolidin-1-yl-<I>N</I>-(thiophen-2-ylmethyl)naphthalene-2-sulfonamide

> <PUBCHEM_IUPAC_NAME>
1,4-dioxo-3-pyrrolidin-1-yl-N-(thiophen-2-ylmethyl)naphthalene-2-sulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4-bis(oxidanylidene)-3-pyrrolidin-1-yl-N-(thiophen-2-ylmethyl)naphthalene-2-sulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4-diketo-3-pyrrolidino-N-(2-thenyl)naphthalene-2-sulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18N2O4S2/c22-17-14-7-1-2-8-15(14)18(23)19(16(17)21-9-3-4-10-21)27(24,25)20-12-13-6-5-11-26-13/h1-2,5-8,11,20H,3-4,9-10,12H2

> <PUBCHEM_IUPAC_INCHIKEY>
KLFAVRZTDUDKPE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
402.07079941

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)C2=C(C(=O)C3=CC=CC=C3C2=O)S(=O)(=O)NCC4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)C2=C(C(=O)C3=CC=CC=C3C2=O)S(=O)(=O)NCC4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.07079941

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
16  18  8
16  19  8
18  20  8
19  22  8
2  24  8
2  27  8
20  23  8
22  23  8
24  25  8
25  26  8
26  27  8

$$$$