9523873
  -OEChem-04252408052D

 63 66  0     0  0  0  0  0  0999 V2000
    4.6340   -0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6340    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -3.6340    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    6.3660    0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1900   -5.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -3.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9030    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3800   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1405   -1.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8800    5.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 22  1  0  0  0  0
  2 31  1  0  0  0  0
  3 21  2  0  0  0  0
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  4  8  1  0  0  0  0
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  9 40  1  0  0  0  0
 10 41  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 43  1  0  0  0  0
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 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
9523873

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
695

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAAAB0AAAHgAQAAAADAzhmAYyBIPABECIAq1S0ACCCAAkIgAIiIGODMgMZjKEtTuWOSjk1hGIqceYiMCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(Z)-1-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(2-furyl)vinyl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(Z)-1-(2-furanyl)-3-oxo-3-[4-(phenylmethyl)-1-piperazin-4-iumyl]prop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>Z</I>)-3-(4-benzylpiperazin-4-ium-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[(Z)-3-(4-benzylpiperazin-4-ium-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(Z)-1-(furan-2-yl)-3-oxidanylidene-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]prop-1-en-2-yl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(Z)-1-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(2-furyl)vinyl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H29N3O3/c1-20-10-11-23(17-21(20)2)26(31)28-25(18-24-9-6-16-33-24)27(32)30-14-12-29(13-15-30)19-22-7-4-3-5-8-22/h3-11,16-18H,12-15,19H2,1-2H3,(H,28,31)/p+1/b25-18-

> <PUBCHEM_IUPAC_INCHIKEY>
GAXLASJONLSCSC-BWAHOGKJSA-O

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
444.22871683

> <PUBCHEM_MOLECULAR_FORMULA>
C27H30N3O3+

> <PUBCHEM_MOLECULAR_WEIGHT>
444.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)N3CC[NH+](CC3)CC4=CC=CC=C4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C(=O)N/C(=C\C2=CC=CO2)/C(=O)N3CC[NH+](CC3)CC4=CC=CC=C4)C

> <PUBCHEM_CACTVS_TPSA>
67

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.22871683

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
12  14  8
12  15  8
14  17  8
15  18  8
17  20  8
18  20  8
2  22  8
2  31  8
22  24  8
23  25  8
23  26  8
24  30  8
25  27  8
26  29  8
27  28  8
28  29  8
30  31  8

$$$$