PC-Compounds ::= {
{
id {
id cid 24782163
},
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,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84
},
element {
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
21,
22,
22,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33,
33,
33,
34,
34,
35,
36,
36,
38,
38,
38
},
aid2 {
7,
51,
11,
24,
37,
28,
84,
28,
37,
8,
9,
39,
10,
12,
40,
11,
13,
41,
15,
42,
43,
14,
44,
45,
46,
47,
48,
49,
16,
17,
50,
18,
19,
52,
53,
54,
20,
55,
56,
57,
58,
28,
59,
23,
26,
25,
29,
33,
61,
24,
31,
32,
60,
27,
63,
30,
62,
27,
64,
65,
66,
67,
68,
69,
34,
70,
35,
71,
72,
73,
74,
36,
75,
76,
77,
78,
35,
38,
79,
37,
80,
81,
82,
83
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
double,
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,
double,
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,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 8,
bottom 9,
below 39,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 10,
bottom 12,
below 40,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 11,
bottom 13,
below 41,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 11,
top 16,
bottom 17,
below 50,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 25,
top 29,
bottom 33,
below 61,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 24,
top 31,
bottom 32,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 30,
bottom 22,
below 62,
parity counterclockwise,
type tetrahedral
},
planar {
left 15,
ltop 10,
lbottom 18,
right 19,
rtop 59,
rbottom 28,
parity opposite,
type planar
},
planar {
left 17,
ltop 14,
lbottom 55,
right 20,
rtop 26,
rbottom 23,
parity opposite,
type planar
},
planar {
left 23,
ltop 20,
lbottom 63,
right 27,
rtop 69,
rbottom 25,
parity opposite,
type planar
},
planar {
left 29,
ltop 21,
lbottom 70,
right 34,
rtop 35,
rbottom 38,
parity same,
type planar
},
planar {
left 30,
ltop 24,
lbottom 71,
right 35,
rtop 79,
rbottom 34,
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,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84
},
conformers {
{
x {
{ 141244, 10, -4 },
{ 123923, 10, -4 },
{ 45981, 10, -4 },
{ 193205, 10, -4 },
{ 184545, 10, -4 },
{ 54641, 10, -4 },
{ 141244, 10, -4 },
{ 149904, 10, -4 },
{ 132583, 10, -4 },
{ 158564, 10, -4 },
{ 123923, 10, -4 },
{ 149904, 10, -4 },
{ 132583, 10, -4 },
{ 115263, 10, -4 },
{ 167224, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 167224, 10, -4 },
{ 175885, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 184545, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 135874, 10, -4 },
{ 155273, 10, -4 },
{ 137953, 10, -4 },
{ 154579, 10, -4 },
{ 162549, 10, -4 },
{ 156104, 10, -4 },
{ 149904, 10, -4 },
{ 143704, 10, -4 },
{ 138783, 10, -4 },
{ 132583, 10, -4 },
{ 126383, 10, -4 },
{ 120632, 10, -4 },
{ 146613, 10, -4 },
{ 121463, 10, -4 },
{ 115263, 10, -4 },
{ 109063, 10, -4 },
{ 106603, 10, -4 },
{ 173424, 10, -4 },
{ 167224, 10, -4 },
{ 161024, 10, -4 },
{ 175885, 10, -4 },
{ 2866, 10, -3 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 89282, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 104142, 10, -4 },
{ 97942, 10, -4 },
{ 91742, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 31951, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 23291, 10, -4 },
{ 69501, 10, -4 },
{ 63301, 10, -4 },
{ 57101, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 3422, 10, -3 },
{ 31951, 10, -4 },
{ 4042, 10, -3 },
{ 198574, 10, -4 }
},
y {
{ -2845, 10, -3 },
{ -2845, 10, -3 },
{ 1655, 10, -3 },
{ -1845, 10, -3 },
{ -345, 10, -3 },
{ 3155, 10, -3 },
{ -1845, 10, -3 },
{ -1345, 10, -3 },
{ -1345, 10, -3 },
{ -1845, 10, -3 },
{ -1845, 10, -3 },
{ -345, 10, -3 },
{ -345, 10, -3 },
{ -1345, 10, -3 },
{ -1345, 10, -3 },
{ -345, 10, -3 },
{ -1845, 10, -3 },
{ -345, 10, -3 },
{ -1845, 10, -3 },
{ -1345, 10, -3 },
{ -1345, 10, -3 },
{ 1655, 10, -3 },
{ -1845, 10, -3 },
{ 1155, 10, -3 },
{ -1845, 10, -3 },
{ -345, 10, -3 },
{ -1345, 10, -3 },
{ -1345, 10, -3 },
{ -1845, 10, -3 },
{ 155, 10, -3 },
{ 1155, 10, -3 },
{ 2655, 10, -3 },
{ -345, 10, -3 },
{ -1345, 10, -3 },
{ -345, 10, -3 },
{ 3155, 10, -3 },
{ 2655, 10, -3 },
{ -1845, 10, -3 },
{ -2155, 10, -3 },
{ -1035, 10, -3 },
{ -1035, 10, -3 },
{ -232, 10, -2 },
{ -232, 10, -2 },
{ -345, 10, -3 },
{ 275, 10, -3 },
{ -345, 10, -3 },
{ -345, 10, -3 },
{ 275, 10, -3 },
{ -345, 10, -3 },
{ -1035, 10, -3 },
{ -3155, 10, -3 },
{ -345, 10, -3 },
{ 275, 10, -3 },
{ -345, 10, -3 },
{ -2465, 10, -3 },
{ -345, 10, -3 },
{ 275, 10, -3 },
{ -345, 10, -3 },
{ -2465, 10, -3 },
{ 1035, 10, -3 },
{ -1035, 10, -3 },
{ 845, 10, -3 },
{ -2465, 10, -3 },
{ -232, 10, -2 },
{ -232, 10, -2 },
{ -345, 10, -3 },
{ 275, 10, -3 },
{ -345, 10, -3 },
{ -725, 10, -3 },
{ -2465, 10, -3 },
{ -155, 10, -3 },
{ 16919, 10, -4 },
{ 845, 10, -3 },
{ 6181, 10, -4 },
{ 2965, 10, -3 },
{ -345, 10, -3 },
{ 275, 10, -3 },
{ -345, 10, -3 },
{ -35, 10, -3 },
{ 3775, 10, -3 },
{ -13081, 10, -4 },
{ -2155, 10, -3 },
{ -23819, 10, -4 },
{ -1535, 10, -3 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wedge-up,
wedge-up
},
aid1 {
7,
8,
9,
14,
21,
22,
24
},
aid2 {
1,
12,
13,
16,
33,
31,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 101, 10, 1 }
},
{
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 6
},
{
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 14
},
{
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 '00000371F07C38000000000000000000000000000000000000002000
00000000000000000000001A00000800000D14A080020208000006008802A0D208000000002000
0008080100004808141600210002500004E00008B1838888C08E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethy
l-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxo-nonadeca-2,10,12,16,
18-pentaenoic acid"
},
{
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 "(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethy
l-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,1
8-pentaenoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,10E,12E,16Z,18E)-6-
hydroxy-3,5,7,9,11,15,17-heptamethyl-19-[(2S,3S)-3-methyl-6-oxo-
2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethy
l-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,1
8-pentaenoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,10E,12E,16Z,18E)-3,5,7,9,11,15,17-heptamethyl-19-[(2S,
3S)-3-methyl-6-oxidanylidene-2,3-dihydropyran-2-yl]-6-oxidanyl-8-oxidanylidene
-nonadeca-2,10,12,16,18-pentaenoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,10E,12E,16Z,18E)-6-hydroxy-8-keto-19-[(2S,3S)-6-keto-3
-methyl-2,3-dihydropyran-2-yl]-3,5,7,9,11,15,17-heptamethyl-nonadeca-2,10,12,1
6,18-pentaenoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C32H46O6/c1-20(16-22(3)12-14-28-24(5)13-15-30(35)
38-28)10-9-11-21(2)17-25(6)31(36)27(8)32(37)26(7)18-23(4)19-29(33)34/h9,11-17,
19-20,24-28,32,37H,10,18H2,1-8H3,(H,33,34)/b11-9+,14-12+,21-17+,22-16-,23-19+/
t20?,24-,25?,26?,27?,28-,32?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "QECBVZBMGUAZDL-VXSHSDIZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 74, 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 "526.32943918"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C32H46O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "526.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1C=CC(=O)OC1C=CC(=CC(C)CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CC
(=O)O)C)O)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@H]1C=CC(=O)O[C@H]1/C=C/C(=C\C(C)C/C=C/C(=C/C(C)C(=O)C(
C)C(C(C)C/C(=C/C(=O)O)/C)O)/C)/C"
},
{
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 { 101, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "526.32943918"
}
},
count {
heavy-atom 38,
atom-chiral 7,
atom-chiral-def 2,
atom-chiral-undef 5,
bond-chiral 5,
bond-chiral-def 5,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}