68454317
  -OEChem-04262400532D

 51 50  0     0  0  0  0  0  0999 V2000
    8.9045    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    3.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   10.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4050    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    9.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4050    9.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    4.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    5.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390   10.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9045    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 51  1  0  0  0  0
  2 16  1  0  0  0  0
  2 37  1  0  0  0  0
  3 17  1  0  0  0  0
  3 38  1  0  0  0  0
  4 23  1  0  0  0  0
  4 45  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  2  0  0  0  0
  7 26  2  0  0  0  0
  7 46  1  0  0  0  0
  8 27  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 27  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68454317

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
378

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADASAmAQzBoNAAgCgAiBCJAACAAGgIAAJiAAOCIiIJyKCERKAcAAlwBUImAeA4BQOIAABCAAAAABAAAIQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(diaminomethylene)-1,1-dimethyl-guanidine;5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(<I>E</I>)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;hydrochloride

> <PUBCHEM_IUPAC_NAME>
3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[bis(azanyl)methylidene]-1,1-dimethyl-guanidine;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(diaminomethylene)-1,1-dimethyl-guanidine;5-[(E)-2-(4-hydroxyphenyl)vinyl]resorcinol;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12O3.C4H11N5.ClH/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11;1-9(2)4(7)8-3(5)6;/h1-9,15-17H;1-2H3,(H5,5,6,7,8);1H/b2-1+;;

> <PUBCHEM_IUPAC_INCHIKEY>
GOEWDVGQDOYVKI-SEPHDYHBSA-N

> <PUBCHEM_EXACT_MASS>
393.1567673

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24ClN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
393.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C(=N)N=C(N)N.C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C(=N)N=C(N)N.C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O.Cl

> <PUBCHEM_CACTVS_TPSA>
152

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.1567673

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
10  15  8
11  18  8
11  19  8
14  17  8
15  16  8
16  20  8
17  20  8
18  21  8
19  22  8
21  23  8
22  23  8

$$$$