56642843
  -OEChem-05112409052D

 44 45  0     0  0  0  0  0  0999 V2000
    7.0708    5.8389    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7210    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400    7.2614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522    8.0704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590    9.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371    9.1919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416   10.1864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644    9.9545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120    4.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    4.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210    5.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    5.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610    4.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811    4.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333    6.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590    8.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281   10.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202   11.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855    6.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694    4.8684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    4.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526    3.6891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895    3.6891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0708    4.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727    4.8684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167    6.2830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    8.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266   11.7002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913   12.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   11.4424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122   10.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.4529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0708    5.8389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 44  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  2  0  0  0  0
  5 23  1  0  0  0  0
  5 38  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  2  0  0  0  0
  8 24  2  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 24 25  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
M  END
> <PUBCHEM_COMPOUND_CID>
56642843

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
440

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gQAEAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAAAB8AAAHQAYAAAADAjBHwwz0JduEACiAzZjZACSgCshAqAduCAwZJiIKOLAmZGEIAhwiALIyAcQAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N3-[(E)-[1-(4-fluorophenyl)-2,5-dimethyl-pyrrol-3-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)-[1-(4-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]methyleneamino]amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18FN7.ClH/c1-10-8-13(9-19-21-16-22-20-12(3)24(16)18)11(2)23(10)15-6-4-14(17)5-7-15;/h4-9H,18H2,1-3H3,(H,21,22);1H/b19-9+;

> <PUBCHEM_IUPAC_INCHIKEY>
FEAFYDLTYCMPOT-MYHMWQFYSA-N

> <PUBCHEM_EXACT_MASS>
363.1374495

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19ClFN7

> <PUBCHEM_MOLECULAR_WEIGHT>
363.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(N1C2=CC=C(C=C2)F)C)C=NNC3=NN=C(N3N)C.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(N1C2=CC=C(C=C2)F)C)/C=N/NC3=NN=C(N3N)C.Cl

> <PUBCHEM_CACTVS_TPSA>
86

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.1374495

> <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>
10  12  8
11  13  8
12  13  8
14  18  8
14  19  8
18  20  8
19  21  8
20  22  8
21  22  8
3  10  8
3  11  8
6  23  8
6  24  8
7  23  8
7  8  8
8  24  8

$$$$