23670896
 OpenBabel05082101102D

 45 45  0  0  0  0  0  0  0  0999 V2000
    5.4641   -2.2420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7420    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.2423    2.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -2.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641   -2.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    0.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2420    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.7969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    0.8458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    1.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6491    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    4.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4680    5.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631    3.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0798    3.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5473    4.6751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306    3.8824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9195    2.2414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7823    3.1075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    2.9703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -5.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0344    4.9898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202    5.8084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016    5.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.8620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.7789    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 13  1  0  0  0  0
  1 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  6 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 27  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 13 20  2  0  0  0  0
 15 18  1  0  0  0  0
 15 22  2  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 23  2  0  0  0  0
 18 27  1  0  0  0  0
 19 25  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 26  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  2  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  CHG  2   2   1   7  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
23670896

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
750

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuCBAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgQIQAAADACg2AYzCYMABAKoAiDSOHBSABAkAAAPiBkICMiIJjKANRiIMQAswgEIqYeIyCCOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(1Z)-N-(2-methoxycarbonylphenyl)sulfonyl-4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carboximidate

>  <PUBCHEM_IUPAC_CAS_NAME>
sodium;(1Z)-N-(2-methoxycarbonylphenyl)sulfonyl-4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carboximidate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;(1<I>Z</I>)-<I>N</I>-(2-methoxycarbonylphenyl)sulfonyl-4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carboximidate

>  <PUBCHEM_IUPAC_NAME>
sodium;(1Z)-N-(2-methoxycarbonylphenyl)sulfonyl-4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carboximidate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(1Z)-N-(2-methoxycarbonylphenyl)sulfonyl-4-methyl-5-oxidanylidene-3-propoxy-1,2,4-triazole-1-carboximidate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(1Z)-N-(2-carbomethoxyphenyl)sulfonyl-5-keto-4-methyl-3-propoxy-1,2,4-triazole-1-carboximidate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N4O7S.Na/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3;/h5-8H,4,9H2,1-3H3,(H,17,21);/q;+1/p-1

>  <PUBCHEM_IUPAC_INCHIKEY>
JRQGDDUXDKCWRF-UHFFFAOYSA-M

>  <PUBCHEM_EXACT_MASS>
420.071564

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H17N4NaO7S

>  <PUBCHEM_MOLECULAR_WEIGHT>
420.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCOC1=NN(C(=O)N1C)C(=NS(=O)(=O)C2=CC=CC=C2C(=O)OC)[O-].[Na+]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCOC1=NN(C(=O)N1C)/C(=N/S(=O)(=O)C2=CC=CC=C2C(=O)OC)/[O-].[Na+]

>  <PUBCHEM_CACTVS_TPSA>
149

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.071564

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <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_NONSTANDARDBOND>
2  7  7

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  14  8
10  16  8
11  12  8
11  16  8
12  14  8
15  18  8
15  22  8
18  23  8
22  24  8
23  26  8
24  26  8

$$$$
