6860029
  -OEChem-04182403242D

 49 52  0     0  0  0  0  0  0999 V2000
    3.7118   -4.0546    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4439   -7.0546    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -2.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778    1.4454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    4.7068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    5.5158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    7.0546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    2.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869    2.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    2.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778    0.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778    2.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178    1.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3379    1.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439   -0.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118   -0.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    3.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -1.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439   -1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118   -1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439   -3.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439   -4.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -4.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3099   -4.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -5.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3099   -5.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439   -6.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    6.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    5.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4423    3.4858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262    2.3138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    1.5326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1463    1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276    1.5326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5295    2.3138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808    0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749    0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735    3.7284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808   -1.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749   -1.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545   -3.1623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559   -2.4720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8468   -4.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0409   -5.8646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8468   -5.8646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    6.6584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    5.0142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 28  1  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  2  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  2  0  0  0  0
  8 30  2  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6860029

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAGAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB9AAAHgIIAAAADA7hniY31pcMFACiAzRjZACSiCsxp6AN2CA+bpiMLuLFs5uGOCjkyBHI6AewwCAOBEAAAACBAAAIgAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-1-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethyl-pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-1-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethyl-3-pyrrolyl]-N-(1,2,4-triazol-4-yl)methanimine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-1-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-<I>N</I>-(1,2,4-triazol-4-yl)methanimine

> <PUBCHEM_IUPAC_NAME>
(E)-1-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-1-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethyl-pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-[1-[4-(2,4-dichlorobenzyl)oxyphenyl]-2,5-dimethyl-pyrrol-3-yl]methylene-(1,2,4-triazol-4-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19Cl2N5O/c1-15-9-18(11-27-28-13-25-26-14-28)16(2)29(15)20-5-7-21(8-6-20)30-12-17-3-4-19(23)10-22(17)24/h3-11,13-14H,12H2,1-2H3/b27-11+

> <PUBCHEM_IUPAC_INCHIKEY>
YYOIKJDQMGWVTK-LUOAPIJWSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
439.0966656

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19Cl2N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
440.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(N1C2=CC=C(C=C2)OCC3=C(C=C(C=C3)Cl)Cl)C)C=NN4C=NN=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(N1C2=CC=C(C=C2)OCC3=C(C=C(C=C3)Cl)Cl)C)/C=N/N4C=NN=C4

> <PUBCHEM_CACTVS_TPSA>
57.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.0966656

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  13  8
12  16  8
12  17  8
16  20  8
17  21  8
19  20  8
19  21  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
4  10  8
4  9  8
6  29  8
6  30  8
7  29  8
7  8  8
8  30  8
9  11  8

$$$$