6439232
  -OEChem-10101305032D

 83 86  0     0  0  0  0  0  0999 V2000
    8.0622    6.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622    9.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
6439232

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
856

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAABUAAAHgAQAAAADBThmAYyDoPABACIAiFSGACCCAAgIAAIiIAOiMgdZiKEsRq2MiIm1hGOqYeQwPAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[(1E,3E)-5-[2-(4-benzhydryloxy-1-piperidyl)ethylamino]-5-oxo-penta-1,3-dienyl]-2-methoxy-phenyl] ethyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [4-[(1E,3E)-5-[2-[4-(diphenylmethyl)oxy-1-piperidinyl]ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] ethyl ester

> <PUBCHEM_IUPAC_NAME>
[4-[(1E,3E)-5-[2-(4-benzhydryloxypiperidin-1-yl)ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] ethyl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[(1E,3E)-5-[2-[4-(diphenylmethyl)oxypiperidin-1-yl]ethylamino]-5-oxidanylidene-penta-1,3-dienyl]-2-methoxy-phenyl] ethyl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [4-[(1E,3E)-5-[2-(4-benzhydryloxypiperidino)ethylamino]-5-keto-penta-1,3-dienyl]-2-methoxy-phenyl] ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H40N2O6/c1-3-41-35(39)43-31-19-18-27(26-32(31)40-2)12-10-11-17-33(38)36-22-25-37-23-20-30(21-24-37)42-34(28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-19,26,30,34H,3,20-25H2,1-2H3,(H,36,38)/b12-10+,17-11+

> <PUBCHEM_IUPAC_INCHIKEY>
LUOUCHOLMUUZBO-SVSXJNCISA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
584.288637

> <PUBCHEM_MOLECULAR_FORMULA>
C35H40N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
584.7019

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)OC1=C(C=C(C=C1)C=CC=CC(=O)NCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)OC1=C(C=C(C=C1)/C=C/C=C/C(=O)NCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)OC

> <PUBCHEM_CACTVS_TPSA>
86.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
584.288637

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  19  8
17  21  8
18  20  8
18  22  8
19  24  8
20  25  8
21  26  8
22  27  8
24  28  8
25  29  8
26  28  8
27  29  8
34  35  8
34  36  8
35  37  8
36  38  8
37  39  8
38  39  8

$$$$