PC-Compounds ::= {
{
id {
id cid 70690264
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
element {
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29
},
aid2 {
14,
16,
19,
57,
20,
30,
62,
7,
8,
31,
32,
9,
10,
33,
34,
11,
35,
36,
12,
37,
38,
13,
39,
40,
14,
41,
42,
15,
43,
44,
13,
45,
46,
47,
48,
49,
50,
51,
17,
18,
19,
20,
21,
52,
22,
23,
22,
53,
54,
24,
55,
25,
56,
26,
27,
28,
58,
29,
59,
30,
60,
30,
61
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 12,
ltop 8,
lbottom 45,
right 13,
rtop 9,
rbottom 46,
parity same,
type planar
},
planar {
left 23,
ltop 20,
lbottom 55,
right 24,
rtop 56,
rbottom 25,
parity opposite,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 123923, 10, -4 },
{ 97942, 10, -4 },
{ 149904, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 115263, 10, -4 },
{ 115263, 10, -4 },
{ 123923, 10, -4 },
{ 123923, 10, -4 },
{ 132583, 10, -4 },
{ 132583, 10, -4 },
{ 141244, 10, -4 },
{ 141244, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 31951, 10, -4 },
{ 45981, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 92573, 10, -4 },
{ 106603, 10, -4 },
{ 120632, 10, -4 },
{ 120632, 10, -4 },
{ 109893, 10, -4 },
{ 129292, 10, -4 },
{ 118554, 10, -4 },
{ 132583, 10, -4 },
{ 132583, 10, -4 },
{ 146613, 10, -4 },
{ 149904, 10, -4 }
},
y {
{ -156, 10, -2 },
{ -156, 10, -2 },
{ -6, 10, -2 },
{ 294, 10, -2 },
{ -6, 10, -2 },
{ -206, 10, -2 },
{ 94, 10, -2 },
{ -56, 10, -2 },
{ -156, 10, -2 },
{ -156, 10, -2 },
{ 144, 10, -2 },
{ -156, 10, -2 },
{ -206, 10, -2 },
{ -206, 10, -2 },
{ 244, 10, -2 },
{ -206, 10, -2 },
{ -156, 10, -2 },
{ -306, 10, -2 },
{ -206, 10, -2 },
{ -56, 10, -2 },
{ -356, 10, -2 },
{ -306, 10, -2 },
{ -6, 10, -2 },
{ 94, 10, -2 },
{ 144, 10, -2 },
{ 244, 10, -2 },
{ 94, 10, -2 },
{ 294, 10, -2 },
{ 144, 10, -2 },
{ 244, 10, -2 },
{ 477, 10, -4 },
{ -6426, 10, -4 },
{ -25349, 10, -4 },
{ -25349, 10, -4 },
{ 8323, 10, -4 },
{ 15226, 10, -4 },
{ -6677, 10, -4 },
{ 226, 10, -4 },
{ -1085, 10, -3 },
{ -1085, 10, -3 },
{ -1085, 10, -3 },
{ -1085, 10, -3 },
{ 15477, 10, -4 },
{ 8574, 10, -4 },
{ -187, 10, -2 },
{ -268, 10, -2 },
{ -25349, 10, -4 },
{ -25349, 10, -4 },
{ 244, 10, -2 },
{ 306, 10, -2 },
{ 244, 10, -2 },
{ -337, 10, -2 },
{ -418, 10, -2 },
{ -337, 10, -2 },
{ -37, 10, -2 },
{ 125, 10, -2 },
{ -187, 10, -2 },
{ 275, 10, -2 },
{ 32, 10, -2 },
{ 356, 10, -2 },
{ 113, 10, -2 },
{ 356, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
16,
17,
18,
19,
21,
25,
25,
26,
27,
28,
29
},
aid2 {
17,
18,
19,
21,
22,
22,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 519, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 13
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07838000000000000000000000000000000000000003060
00000000000000014000001A00000800000C04A098023206800006008802A05200000208002420
000888010608C80C273686351A827960A5E01508B98788E8AC8E20000008000800004000001000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-6-[(Z)-undec-5-enoxy]
phenyl]prop-2-en-1-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-6-[(Z)-undec-5-enoxy]
phenyl]-2-propen-1-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-6-[(Z)-
undec-5-enoxy]phenyl]prop-2-en-1-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-6-[(Z)-undec-5-enoxy]
phenyl]prop-2-en-1-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-3-(4-hydroxyphenyl)-1-[2-oxidanyl-6-[(Z)-undec-5-enoxy
]phenyl]prop-2-en-1-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-6-[(Z)-undec-5-enoxy]
phenyl]prop-2-en-1-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C26H32O4/c1-2-3-4-5-6-7-8-9-10-20-30-25-13-11-12-
23(28)26(25)24(29)19-16-21-14-17-22(27)18-15-21/h6-7,11-19,27-28H,2-5,8-10,20H
2,1H3/b7-6-,19-16+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "INBVINLYHDNZNT-ZTNUAMBUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 76, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "408.23005950"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H32O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "408.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC=CCCCCOC1=CC=CC(=C1C(=O)C=CC2=CC=C(C=C2)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCC/C=C\CCCCOC1=CC=CC(=C1C(=O)/C=C/C2=CC=C(C=C2)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 668, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "408.23005950"
}
},
count {
heavy-atom 30,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}