9960704
  -OEChem-04182400252D

 73 74  0     0  0  0  0  0  0999 V2000
    5.4984    1.2361    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2151   11.7721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0016    0.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4260    8.6843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921   10.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3601    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6942    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5600    7.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3431   14.4457    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9418   13.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5049    1.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532    1.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179    2.9344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511    0.6691    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.0241   10.1843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8331   11.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9363   13.5322    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7617    0.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8107    0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1926    0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416    0.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5016    1.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5016    1.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474    0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    1.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4559    0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2970    2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590    1.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    8.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921    8.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748    3.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241    8.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    9.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921    7.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241    7.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    6.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241   11.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5600    8.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5241   12.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5241   12.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    8.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4706    0.0195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2503    0.1852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7530    0.1852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5326    0.0195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8661    2.3286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1372    2.3286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588    0.5453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8384    0.3796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2928    1.9779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132    2.1436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2643    0.3374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0456    0.7355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6475    1.5167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9034    2.3431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1680    2.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6905    2.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243    0.6807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076    3.1260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982    2.0621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9896    4.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    4.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599    3.1428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5610    8.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7551    6.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5610    6.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    6.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5610    9.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8885   13.2248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040    9.2213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1570    8.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840    8.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 24  1  0  0  0  0
  2 38  1  0  0  0  0
  2 40  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 31  1  0  0  0  0
  4 39  1  0  0  0  0
  5 34  2  0  0  0  0
  6 14  1  0  0  0  0
  7 14  2  0  0  0  0
  8 39  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 25  1  0  0  0  0
 12 28  1  0  0  0  0
 12 59  1  0  0  0  0
 13 28  1  0  0  0  0
 13 32  1  0  0  0  0
 13 60  1  0  0  0  0
 14 29  1  0  0  0  0
 15 34  1  0  0  0  0
 15 38  1  0  0  0  0
 15 69  1  0  0  0  0
 16 38  2  0  0  0  0
 16 41  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  2  0  0  0  0
 29 61  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 36  1  0  0  0  0
 33 65  1  0  0  0  0
 35 37  1  0  0  0  0
 35 66  1  0  0  0  0
 36 37  2  0  0  0  0
 36 67  1  0  0  0  0
 37 68  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  2  0  0  0  0
 41 70  1  0  0  0  0
 42 71  1  0  0  0  0
 42 72  1  0  0  0  0
 42 73  1  0  0  0  0
M  CHG  4   6  -1   9  -1  14   1  17   1
M  END
> <PUBCHEM_COMPOUND_CID>
9960704

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
774

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vABgAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAAB8AAAHgQUAAAADATF2gS/n5PYVEitArH3fwCC+Kl1OjlpyI2OPMqOZjakvTuXO2ju8ZM4qaeY2SKOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-N1'-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethyl]-N1-methyl-2-nitro-ethene-1,1-diamine;[2-[(5-nitrothiazol-2-yl)carbamoyl]phenyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [2-[[(5-nitro-2-thiazolyl)amino]-oxomethyl]phenyl] ester;(Z)-N1'-[2-[[5-[(dimethylamino)methyl]-2-furanyl]methylthio]ethyl]-N1-methyl-2-nitroethene-1,1-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-1-<I>N</I>&apos;-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-<I>N</I>-methyl-2-nitroethene-1,1-diamine;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate

> <PUBCHEM_IUPAC_NAME>
(Z)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-N1'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N1-methyl-2-nitro-ethene-1,1-diamine;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [2-[(5-nitrothiazol-2-yl)carbamoyl]phenyl] ester;dimethyl-[[5-[[2-[[(Z)-1-(methylamino)-2-nitro-vinyl]amino]ethylthio]methyl]-2-furyl]methyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22N4O3S.C12H9N3O5S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h4-5,9,14-15H,6-8,10H2,1-3H3;2-6H,1H3,(H,13,14,17)/b13-9-;

> <PUBCHEM_IUPAC_INCHIKEY>
CKRCOGKOMBYBEY-CHHCPSLASA-N

> <PUBCHEM_EXACT_MASS>
621.16755332

> <PUBCHEM_MOLECULAR_FORMULA>
C25H31N7O8S2

> <PUBCHEM_MOLECULAR_WEIGHT>
621.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-].CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-].CN/C(=C/[N+](=O)[O-])/NCCSCC1=CC=C(O1)CN(C)C

> <PUBCHEM_CACTVS_TPSA>
254

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
621.16755332

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  38  8
16  41  8
19  22  8
2  38  8
2  40  8
20  23  8
22  23  8
3  19  8
3  20  8
30  31  8
30  33  8
31  35  8
33  36  8
35  37  8
36  37  8
40  41  8

$$$$