2733525
  -OEChem-05231320202D

 78 79  0     0  0  0  0  0  0999 V2000
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    3.1350    6.4855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4050    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
2733525

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
690

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAACAAADEThmAYyDoMABgCIAiDSCAICCAAgIAAIiAFOCIgPJjaEMRqDeCCl4BEZqAfL5uAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
citric acid;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethyl-ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethyl-ethanamine;2-oxidanylpropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
citric acid;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H29NO.C6H8O7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,4,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;

> <PUBCHEM_IUPAC_INCHIKEY>
FQZYTYWMLGAPFJ-OQKDUQJOSA-N

> <PUBCHEM_EXACT_MASS>
563.251917

> <PUBCHEM_MOLECULAR_FORMULA>
C32H37NO8

> <PUBCHEM_MOLECULAR_WEIGHT>
563.63808

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
563.251917

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
13  19  8
13  20  8
15  23  8
15  24  8
16  25  8
16  26  8
19  27  8
20  28  8
22  27  8
22  28  8
23  32  8
24  33  8
25  34  8
26  35  8
32  38  8
33  38  8
34  39  8
35  39  8

$$$$