56642894
  -OEChem-04252411262D

 40 41  0     0  0  0  0  0  0999 V2000
    6.9102    5.1644    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0149    4.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075    8.7974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924    7.6759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8869    7.5714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    9.4555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3165   10.1986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    8.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058    5.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058    5.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856    8.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936    6.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   10.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    4.7062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414    6.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102    6.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    7.1743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   10.8288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    9.7550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747    8.3198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    7.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102    5.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 25  1  0  0  0  0
  3 39  1  0  0  0  0
  4 25  2  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 33  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 23  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 25  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 22 24  1  0  0  0  0
 23 32  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642894

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAEAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAAB8AAAHgAYCAAADATBmwQzHIZqFkCqArLzLAQSiAskIKAdqAE2CNiMLrKEPRqCeSC0yBMIuYeI7vzuAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[5-[(Z)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazono]methyl]-2-furyl]benzoic acid;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
3-[5-[(Z)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-furanyl]benzoic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[5-[(<I>Z</I>)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME>
3-[5-[(Z)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[5-[(Z)-[(4-azanyl-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[5-[(Z)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazono]methyl]-2-furyl]benzoic acid;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14N6O3.ClH/c1-9-18-20-15(21(9)16)19-17-8-12-5-6-13(24-12)10-3-2-4-11(7-10)14(22)23;/h2-8H,16H2,1H3,(H,19,20)(H,22,23);1H/b17-8-;

> <PUBCHEM_IUPAC_INCHIKEY>
FKNRSCQQAQKSCH-LIUCOPNQSA-N

> <PUBCHEM_EXACT_MASS>
362.0894161

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15ClN6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
362.77

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN=C(N1N)NN=CC2=CC=C(O2)C3=CC(=CC=C3)C(=O)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN=C(N1N)N/N=C\C2=CC=C(O2)C3=CC(=CC=C3)C(=O)O.Cl

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.0894161

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
11  13  8
11  16  8
12  14  8
13  17  8
14  18  8
15  18  8
16  19  8
17  20  8
19  20  8
2  12  8
2  15  8
5  21  8
5  22  8
8  21  8
8  9  8
9  22  8

$$$$