25041869
  -OEChem-05072417042D

 53 55  0     0  0  0  0  0  0999 V2000
    5.3147   -0.6488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -2.2420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    0.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147   -1.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8067    1.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8067   -0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7128    0.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7128   -0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253    2.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268    2.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502    0.3763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    0.3763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381    2.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    2.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812    1.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    1.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -0.8388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    2.0058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687    3.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    4.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287    3.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    1.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797    0.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266    0.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996   -1.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -2.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -2.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2485    1.1841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2485   -0.4817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -4.0582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -4.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -2.9204    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 10  1  0  0  0  0
  2 26  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  2  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 21  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  2  0  0  0  0
 19 24  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  1  0  0  0  0
 22 46  1  0  0  0  0
 23 26  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  2  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25041869

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
751

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAACBwAAAHgQQQAAADAzF2ASyAYNAAAqMAqRSQHDDAIAkCBBIiJmIBMgIIDKglTGEIQBggACoiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N2O4S2/c1-3-11-23(12-4-2)18-19(24)16-9-5-6-10-17(16)20(25)21(18)29(26,27)22-14-15-8-7-13-28-15/h5-10,13,22H,3-4,11-12,14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MAVWZWAXCLAEQS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
432.11774960

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
432.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN(CCC)C1=C(C(=O)C2=CC=CC=C2C1=O)S(=O)(=O)NCC3=CC=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN(CCC)C1=C(C(=O)C2=CC=CC=C2C1=O)S(=O)(=O)NCC3=CC=CS3

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.11774960

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
14  18  8
14  19  8
18  22  8
19  24  8
2  26  8
2  29  8
22  25  8
24  25  8
26  27  8
27  28  8
28  29  8

$$$$