6860069
  -OEChem-04182404442D

 49 52  0     0  0  0  0  0  0999 V2000
    5.4439   -7.0546    0.0000 F   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
    4.0409   -4.2446    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 27  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  2  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  2  0  0  0  0
  7 29  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6860069

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
527

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB9AAAHwAIAAAADAzhng431pcMFACiAzRjZACSiCsxoqAN2CA+bJiMLuLEsZuGOCjkyBHI6AewwCAOAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20FN5O/c1-16-11-19(12-26-27-14-24-25-15-27)17(2)28(16)21-7-9-22(10-8-21)29-13-18-3-5-20(23)6-4-18/h3-12,14-15H,13H2,1-2H3/b26-12+

> <PUBCHEM_IUPAC_INCHIKEY>
PPEALPPPINMQNJ-RPPGKUMJSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
389.16518844

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20FN5O

> <PUBCHEM_MOLECULAR_WEIGHT>
389.4

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

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

> <PUBCHEM_CACTVS_TPSA>
57.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.16518844

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  12  8
11  15  8
11  16  8
15  19  8
16  20  8
18  19  8
18  20  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
3  8  8
3  9  8
5  28  8
5  29  8
6  28  8
6  7  8
7  29  8
8  10  8
9  12  8

$$$$