PC-Compounds ::= {
{
id {
id cid 10951525
},
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,
85,
86,
87,
88
},
element {
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
21,
22,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
34,
34,
35,
35,
35,
36,
36,
38,
38,
38
},
aid2 {
6,
51,
10,
25,
37,
20,
85,
37,
7,
8,
39,
9,
11,
40,
10,
12,
41,
14,
42,
43,
13,
44,
45,
46,
47,
48,
49,
15,
16,
50,
17,
18,
52,
53,
54,
19,
55,
56,
57,
58,
20,
59,
24,
26,
61,
62,
23,
28,
31,
60,
25,
32,
34,
63,
27,
65,
66,
27,
67,
30,
64,
68,
69,
70,
71,
29,
72,
33,
35,
33,
73,
74,
75,
76,
77,
78,
79,
80,
36,
81,
38,
82,
83,
37,
84,
86,
87,
88
},
order {
single,
single,
double,
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,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 1,
top 8,
bottom 7,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 11,
bottom 9,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 10,
bottom 12,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 10,
top 16,
bottom 15,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 23,
top 31,
bottom 28,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 25,
top 32,
bottom 34,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 30,
bottom 22,
below 64,
parity counterclockwise,
type tetrahedral
},
planar {
left 14,
ltop 9,
lbottom 17,
right 18,
rtop 59,
rbottom 20,
parity opposite,
type planar
},
planar {
left 16,
ltop 13,
lbottom 55,
right 19,
rtop 26,
rbottom 24,
parity opposite,
type planar
},
planar {
left 24,
ltop 19,
lbottom 67,
right 27,
rtop 71,
rbottom 23,
parity opposite,
type planar
},
planar {
left 28,
ltop 21,
lbottom 72,
right 29,
rtop 33,
rbottom 35,
parity same,
type planar
},
planar {
left 30,
ltop 25,
lbottom 73,
right 33,
rtop 80,
rbottom 29,
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,
85,
86,
87,
88
},
conformers {
{
x {
{ 141244, 10, -4 },
{ 123923, 10, -4 },
{ 45981, 10, -4 },
{ 193205, 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 },
{ 184545, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 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 },
{ 68671, 10, -4 },
{ 18853, 10, -3 },
{ 18056, 10, -3 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
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{ 75947, 10, -4 },
{ 89282, 10, -4 },
{ 104142, 10, -4 },
{ 97942, 10, -4 },
{ 91742, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 31951, 10, -4 },
{ 69501, 10, -4 },
{ 63301, 10, -4 },
{ 57101, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 3732, 10, -3 },
{ 198574, 10, -4 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 }
},
y {
{ -2845, 10, -3 },
{ -2845, 10, -3 },
{ 1655, 10, -3 },
{ -1845, 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 },
{ -1345, 10, -3 },
{ 1655, 10, -3 },
{ -1845, 10, -3 },
{ -1845, 10, -3 },
{ 1155, 10, -3 },
{ -345, 10, -3 },
{ -1345, 10, -3 },
{ -1845, 10, -3 },
{ -1345, 10, -3 },
{ 155, 10, -3 },
{ -345, 10, -3 },
{ 1155, 10, -3 },
{ -345, 10, -3 },
{ 2655, 10, -3 },
{ -1845, 10, -3 },
{ 3155, 10, -3 },
{ 2655, 10, -3 },
{ -2845, 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 },
{ -8701, 10, -4 },
{ -8701, 10, -4 },
{ 1035, 10, -3 },
{ 845, 10, -3 },
{ -232, 10, -2 },
{ -232, 10, -2 },
{ -2465, 10, -3 },
{ -345, 10, -3 },
{ 275, 10, -3 },
{ -345, 10, -3 },
{ -725, 10, -3 },
{ -2465, 10, -3 },
{ -155, 10, -3 },
{ -345, 10, -3 },
{ 275, 10, -3 },
{ -345, 10, -3 },
{ 16919, 10, -4 },
{ 845, 10, -3 },
{ 6181, 10, -4 },
{ -35, 10, -3 },
{ 2965, 10, -3 },
{ -12624, 10, -4 },
{ -19527, 10, -4 },
{ 3775, 10, -3 },
{ -1535, 10, -3 },
{ -2845, 10, -3 },
{ -3465, 10, -3 },
{ -2845, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
6,
7,
8,
13,
21,
22,
25
},
aid2 {
1,
11,
12,
15,
31,
32,
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 { 948, 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 5
},
{
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 15
},
{
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 "(2S,3S)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-3-ethyl-14
,19-dihydroxy-5,9,11,13,15,17-hexamethyl-12-oxo-nonadeca-1,3,7,9,17-pentaenyl]
-3-methyl-2,3-dihydropyran-6-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 "(2S,3S)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-3-ethyl-14
,19-dihydroxy-5,9,11,13,15,17-hexamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-
3-methyl-2,3-dihydropyran-6-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3S)-2-[(1E,3Z,5R,7<
I>E,9E,11R,13S,14R,15S,17E)-3-et
hyl-14,19-dihydroxy-5,9,11,13,15,17-hexamethyl-12-oxononadeca-1,3,7,9,17-penta
enyl]-3-methyl-2,3-dihydropyran-6-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3S)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-3-ethyl-14
,19-dihydroxy-5,9,11,13,15,17-hexamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-
3-methyl-2,3-dihydropyran-6-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3S)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-3-ethyl-5,
9,11,13,15,17-hexamethyl-14,19-bis(oxidanyl)-12-oxidanylidene-nonadeca-1,3,7,9
,17-pentaenyl]-3-methyl-2,3-dihydropyran-6-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3S)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-3-ethyl-14
,19-dihydroxy-12-keto-5,9,11,13,15,17-hexamethyl-nonadeca-1,3,7,9,17-pentaenyl
]-3-methyl-2,3-dihydropyran-6-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/C33H50O5/c1-9-29(14-15-30-25(5)13-16-31(35)38-30)
21-23(3)12-10-11-22(2)19-26(6)32(36)28(8)33(37)27(7)20-24(4)17-18-34/h10-11,13
-17,19,21,23,25-28,30,33-34,37H,9,12,18,20H2,1-8H3/b11-10+,15-14+,22-19+,24-17
+,29-21-/t23-,25+,26-,27+,28-,30+,33-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DQNLTTQOCOOLMW-QOHVRPTOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 77, 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 "526.36582469"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C33H50O5"
},
{
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 "CCC(=CC(C)CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CCO)C)O)C)C=CC1C(
C=CC(=O)O1)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC/C(=C/[C@H](C)C/C=C/C(=C/[C@@H](C)C(=O)[C@@H](C)[C@@H]([
C@@H](C)C/C(=C/CO)/C)O)/C)/C=C/[C@H]1[C@H](C=CC(=O)O1)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 { 838, 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 "526.36582469"
}
},
count {
heavy-atom 38,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 5,
bond-chiral-def 5,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}