16078967
  -OEChem-09272320532D

 70 72  0     0  0  0  0  0  0999 V2000
    0.0000    9.9054    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    9.9054    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1350    6.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1350   14.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5939    1.5677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0580   18.7432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2120    1.5677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6761   18.7432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    6.1554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671   14.1554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9030    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3671   19.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3671   19.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    3.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671   17.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5369    3.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7331   16.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2690    3.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0010   16.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    5.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671   15.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7331   15.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2690    4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0010   15.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2690    6.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0010   13.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1350    9.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1350   11.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0010    9.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0010   10.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2690    9.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2690   10.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0010   12.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9678    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9735   19.8232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3023   20.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0043    1.7592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0000    3.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2700   16.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8059    3.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4641   16.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    4.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2700   15.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8059    4.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4040   13.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5380    9.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5380   10.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7320    9.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7320   10.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6720    7.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5981   12.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7320    7.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5380   12.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    9.9054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    9.9054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 70  1  0  0  0  0
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  4 30  2  0  0  0  0
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 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
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 19 25  1  0  0  0  0
 19 51  1  0  0  0  0
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 20 52  1  0  0  0  0
 21 27  2  0  0  0  0
 21 53  1  0  0  0  0
 22 28  2  0  0  0  0
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 23 25  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
16078967

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
856

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAGAAAAAAAAAAAAAAAAAQIAAAAwYMAAAAAAAAABUAAAHgAQAAAADAjBmAQxwILAAACoAidydACCAAEhAgAJiIAoZNgIYKLAmZGUIAhglADIyYcQgAAOSAAAAAAAAACQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-[4-[(E)-3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxo-prop-1-enyl]phenyl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]prop-2-enamide;dihydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-[4-[(E)-3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-propenamide;dihydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-[4-[(<I>E</I>)-3-[4-(4,5-dihydro-1<I>H</I>-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]phenyl]-<I>N</I>-[4-(4,5-dihydro-1<I>H</I>-imidazol-2-yl)phenyl]prop-2-enamide;dihydrochloride

> <PUBCHEM_IUPAC_NAME>
(E)-3-[4-[(E)-3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]prop-2-enamide;dihydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[4-[(E)-3-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]amino]-3-oxidanylidene-prop-1-enyl]phenyl]prop-2-enamide;dihydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-[4-[(E)-3-[4-(2-imidazolin-2-yl)anilino]-3-keto-prop-1-enyl]phenyl]-N-[4-(2-imidazolin-2-yl)phenyl]acrylamide;dihydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H28N6O2.2ClH/c37-27(35-25-11-7-23(8-12-25)29-31-17-18-32-29)15-5-21-1-2-22(4-3-21)6-16-28(38)36-26-13-9-24(10-14-26)30-33-19-20-34-30;;/h1-16H,17-20H2,(H,31,32)(H,33,34)(H,35,37)(H,36,38);2*1H/b15-5+,16-6+;;

> <PUBCHEM_IUPAC_INCHIKEY>
NSFKAZDTKIKLKT-CLEIDKRQSA-N

> <PUBCHEM_EXACT_MASS>
576.1807296

> <PUBCHEM_MOLECULAR_FORMULA>
C30H30Cl2N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
577.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN=C(N1)C2=CC=C(C=C2)NC(=O)C=CC3=CC=C(C=C3)C=CC(=O)NC4=CC=C(C=C4)C5=NCCN5.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1NC(=NC1)C2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)/C=C/C(=O)NC4=CC=C(C=C4)C5=NCCN5.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
576.1807296

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  19  8
17  21  8
18  20  8
18  22  8
19  25  8
20  26  8
21  27  8
22  28  8
23  25  8
23  27  8
24  26  8
24  28  8
31  33  8
31  35  8
32  34  8
32  36  8
33  34  8
35  36  8

$$$$