56851709
  -OEChem-04262411462D

 53 55  0     0  0  0  0  0  0999 V2000
    2.0000   -2.7622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.1768    3.7677    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -1.6690    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -1.0304    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2813    2.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1713    3.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1823    3.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6698    0.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    0.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4723    2.1854    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4833    1.9764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    1.8718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -0.0598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8845    2.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0656    1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710    1.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3859    1.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0723    4.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026   -0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4418    3.2662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7136    3.5904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0223    0.6534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6672    1.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9333    3.5084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2884    3.0399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5138    0.8955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2419    0.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1337    1.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    1.5265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6380    2.3451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1243    2.3734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6889    4.8270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0075    5.3788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4557    4.6974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307    1.4722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859    1.0037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 22  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 25  2  0  0  0  0
  7 12  1  0  0  0  0
 10 21  2  0  0  0  0
 11 24  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 45  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  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  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 52  1  0  0  0  0
 33 53  1  0  0  0  0
M  CHG  1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
56851709

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
937

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABmAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABAAAAHgYcAAAADALB2CSyAINyAAqMAiFSEHCCAABgBRg6qkCIAsgIYCKBEjCQIAAglgCIiYcAgAAOAAAQIACBAAQAACBAAQIACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-methyl-4-[[2-[(5Z)-4-oxo-2-thioxo-5-[(2,3,6-trichlorophenyl)methylene]thiazolidin-3-yl]acetyl]amino]piperazin-1-ium-1-yl] methanesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
methanesulfonic acid [1-methyl-4-[[1-oxo-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-3-thiazolidinyl]ethyl]amino]-1-piperazin-1-iumyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[1-methyl-4-[[2-[(5<I>Z</I>)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]piperazin-1-ium-1-yl] methanesulfonate

> <PUBCHEM_IUPAC_NAME>
[1-methyl-4-[[2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]piperazin-1-ium-1-yl] methanesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1-methyl-4-[2-[(5Z)-4-oxidanylidene-2-sulfanylidene-5-[[2,3,6-tris(chloranyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]ethanoylamino]piperazin-1-ium-1-yl] methanesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
methanesulfonic acid [4-[[2-[(5Z)-4-keto-2-thioxo-5-(2,3,6-trichlorobenzylidene)thiazolidin-3-yl]acetyl]amino]-1-methyl-piperazin-1-ium-1-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19Cl3N4O5S3/c1-25(30-33(2,28)29)7-5-23(6-8-25)22-15(26)10-24-17(27)14(32-18(24)31)9-11-12(19)3-4-13(20)16(11)21/h3-4,9H,5-8,10H2,1-2H3/p+1/b14-9-

> <PUBCHEM_IUPAC_INCHIKEY>
OLBPVYTZLAHKEC-ZROIWOOFSA-O

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
572.966141

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20Cl3N4O5S3+

> <PUBCHEM_MOLECULAR_WEIGHT>
574.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+]1(CCN(CC1)NC(=O)CN2C(=O)C(=CC3=C(C=CC(=C3Cl)Cl)Cl)SC2=S)OS(=O)(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+]1(CCN(CC1)NC(=O)CN2C(=O)/C(=C/C3=C(C=CC(=C3Cl)Cl)Cl)/SC2=S)OS(=O)(=O)C

> <PUBCHEM_CACTVS_TPSA>
162

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
572.966141

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  29  8
28  30  8
29  31  8
30  32  8
31  33  8
32  33  8

$$$$