56642866
  -OEChem-05042406292D

 37 38  0     0  0  0  0  0  0999 V2000
    6.4531    5.6489    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6200    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411    4.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942    9.4700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009    7.6904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    8.8119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115    9.8064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    6.8814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887    9.5745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    5.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    4.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    5.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5942    8.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   10.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198    5.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329   11.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334    4.0162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    5.6604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364    5.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    7.6256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394   11.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618   11.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265   11.3202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   10.1409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531    9.0729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4531    5.6489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  2  0  0  0  0
  7 18  2  0  0  0  0
  8 21  2  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 26  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  2  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642866

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
398

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoQAEAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAAB8AAAHwAYAAAADATBmwwzFIZqFECqArJzJAQSiAskIKAdqAE2CNiMLrKEPRqCOSC0yBMIqYeIyPCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N3-[(E)-[5-(2-fluorophenyl)-2-furyl]methyleneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N3-[(E)-[5-(2-fluorophenyl)-2-furanyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-<I>N</I>-[(<I>E</I>)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
3-N-[(E)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N3-[(E)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-amino-5-methyl-1,2,4-triazol-3-yl)-[(E)-[5-(2-fluorophenyl)-2-furyl]methyleneamino]amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13FN6O.ClH/c1-9-18-20-14(21(9)16)19-17-8-10-6-7-13(22-10)11-4-2-3-5-12(11)15;/h2-8H,16H2,1H3,(H,19,20);1H/b17-8+;

> <PUBCHEM_IUPAC_INCHIKEY>
QGYFOIUDPQBCJJ-XIDBHWPPSA-N

> <PUBCHEM_EXACT_MASS>
336.0901649

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14ClFN6O

> <PUBCHEM_MOLECULAR_WEIGHT>
336.75

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN=C(N1N)NN=CC2=CC=C(O2)C3=CC=CC=C3F.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN=C(N1N)N/N=C/C2=CC=C(O2)C3=CC=CC=C3F.Cl

> <PUBCHEM_CACTVS_TPSA>
94.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.0901649

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10  13  8
11  15  8
11  16  8
12  14  8
13  14  8
15  19  8
16  20  8
19  22  8
20  22  8
3  10  8
3  12  8
4  17  8
4  18  8
6  17  8
6  7  8
7  18  8

$$$$