10779
  -OEChem-11232513102D

 63 62  0     0  0  0  0  0  0999 V2000
    7.9409    7.2360    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    3.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    6.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    2.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    7.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    3.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409    8.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4409    6.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409    4.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4409    2.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    7.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    7.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    3.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2055    8.2110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4084    8.2110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2055    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4084    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2745    6.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0715    6.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2745    2.9201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0715    2.9201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    9.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    7.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.2051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0759    7.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0759    3.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 32  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  2  0  0  0  0
  2 11  2  0  0  0  0
  2 33  1  0  0  0  0
  3 18  1  0  0  0  0
  3 53  1  0  0  0  0
  4 60  1  0  0  0  0
  5 61  1  0  0  0  0
  6 34  1  0  0  0  0
  6 62  1  0  0  0  0
  7 35  1  0  0  0  0
  7 63  1  0  0  0  0
 12 30  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 31  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 30  2  0  0  0  0
 14 58  1  0  0  0  0
 15 31  2  0  0  0  0
 15 59  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  3  0  0  0
 19 36  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 30  1  0  0  0  0
 21 24  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 28  1  0  0  0  0
 25 41  1  0  0  0  0
 26 29  2  0  0  0  0
 26 42  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 31  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 32 34  1  0  0  0  0
 32 45  1  0  0  0  0
 32 46  1  0  0  0  0
 33 35  1  0  0  0  0
 33 47  1  0  0  0  0
 33 48  1  0  0  0  0
 34 49  1  0  0  0  0
 34 50  1  0  0  0  0
 35 51  1  0  0  0  0
 35 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10779

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vABgAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQCAAADASl2AKxBoBAAoKgAiJiIHDCAACgIAAIiAAmDJgINqKCkROAcABkwBEImAewwDAOQAABAAAIAACAAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(4-carbamimidoylphenyl)vinyl]-3-hydroxy-benzamidine;bis(2-hydroxyethanesulfonic acid)

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(4-carbamimidoylphenyl)ethenyl]-3-hydroxybenzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-(4-carbamimidoylphenyl)ethenyl]-3-hydroxybenzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)

> <PUBCHEM_IUPAC_NAME>
4-[2-(4-carbamimidoylphenyl)ethenyl]-3-hydroxybenzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-(4-carbamimidoylphenyl)ethenyl]-3-oxidanyl-benzenecarboximidamide;bis(2-oxidanylethanesulfonic acid)

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-(4-amidinophenyl)vinyl]-3-hydroxy-benzamidine;bis(2-hydroxyethanesulfonic acid)

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16N4O.2C2H6O4S/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21;2*3-1-2-7(4,5)6/h1-9,21H,(H3,17,18)(H3,19,20);2*3H,1-2H2,(H,4,5,6)

> <PUBCHEM_IUPAC_INCHIKEY>
XVTQTNAKZYLTNZ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
532.12977083

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28N4O9S2

> <PUBCHEM_MOLECULAR_WEIGHT>
532.6

> <PUBCHEM_SMILES>
C1=CC(=CC=C1C=CC2=C(C=C(C=C2)C(=N)N)O)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O

> <PUBCHEM_CONNECTIVITY_SMILES>
C1=CC(=CC=C1C=CC2=C(C=C(C=C2)C(=N)N)O)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
286

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
532.12977083

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  18  8
16  21  8
17  25  8
17  26  8
18  23  8
19  22  1
20  23  8
20  24  8
21  24  8
25  28  8
26  29  8
27  28  8
27  29  8

$$$$
