56642927
  -OEChem-04252417202D

 48 49  0     0  0  0  0  0  0999 V2000
    6.6995    5.8801    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    5.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    8.2983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809    9.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658   10.2288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876   10.8869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568   11.6301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    9.5597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1588    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8497    6.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497    6.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    5.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098    5.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    7.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876   10.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703   11.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363   11.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142    7.0774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981    5.9054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812    4.7260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182    4.7260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995    5.1241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014    5.9054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7527    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    7.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7527    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643    9.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463   11.1864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9733   12.0333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263   12.2603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7527    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7986    9.7513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    8.9532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    5.8801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 48  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  2  0  0  0  0
  5 23  1  0  0  0  0
  5 39  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 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 24 25  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642927

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
454

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAEAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAAAB8AAAHgAYAAAADAzBnwYz1pduFACiAzZjZACSiCshIqAduCA2bJiMLuLEuZuEMCh0yBPI6AewQAAOAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N3-[(E)-[1-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21N7O.ClH/c1-11-9-14(10-19-21-17-22-20-13(3)24(17)18)12(2)23(11)15-5-7-16(25-4)8-6-15;/h5-10H,18H2,1-4H3,(H,21,22);1H/b19-10+;

> <PUBCHEM_IUPAC_INCHIKEY>
HLEXGRQCMRJUOH-ZIOFAICLSA-N

> <PUBCHEM_EXACT_MASS>
375.1574360

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22ClN7O

> <PUBCHEM_MOLECULAR_WEIGHT>
375.9

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

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

> <PUBCHEM_CACTVS_TPSA>
95.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.1574360

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  14  8
12  14  8
13  17  8
13  18  8
17  20  8
18  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

$$$$