PC-Compounds ::= {
{
id {
id cid 16061289
},
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,
89,
90,
91,
92,
93,
94,
95,
96,
97
},
element {
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
40,
41,
41,
42,
43,
43,
43
},
aid2 {
5,
54,
11,
19,
74,
5,
6,
8,
9,
7,
44,
10,
12,
11,
45,
46,
47,
48,
49,
50,
51,
52,
11,
13,
14,
53,
55,
56,
57,
15,
58,
16,
17,
59,
60,
61,
18,
62,
21,
63,
20,
22,
23,
24,
64,
65,
25,
66,
67,
68,
69,
70,
71,
72,
26,
73,
27,
29,
28,
75,
76,
77,
78,
30,
31,
32,
79,
80,
81,
82,
33,
83,
34,
84,
35,
85,
37,
86,
36,
87,
39,
40,
38,
88,
41,
43,
42,
89,
90,
91,
92,
42,
93,
94,
95,
96,
97
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 1,
top 4,
bottom 7,
below 44,
parity clockwise,
type tetrahedral
},
planar {
left 12,
ltop 6,
lbottom 53,
right 14,
rtop 58,
rbottom 15,
parity opposite,
type planar
},
planar {
left 15,
ltop 14,
lbottom 16,
right 17,
rtop 62,
rbottom 18,
parity opposite,
type planar
},
planar {
left 18,
ltop 17,
lbottom 63,
right 21,
rtop 66,
rbottom 25,
parity opposite,
type planar
},
planar {
left 24,
ltop 20,
lbottom 73,
right 26,
rtop 75,
rbottom 28,
parity opposite,
type planar
},
planar {
left 25,
ltop 21,
lbottom 27,
right 29,
rtop 79,
rbottom 32,
parity opposite,
type planar
},
planar {
left 28,
ltop 26,
lbottom 30,
right 31,
rtop 83,
rbottom 33,
parity opposite,
type planar
},
planar {
left 32,
ltop 29,
lbottom 84,
right 34,
rtop 86,
rbottom 37,
parity opposite,
type planar
},
planar {
left 33,
ltop 31,
lbottom 85,
right 35,
rtop 87,
rbottom 36,
parity opposite,
type planar
},
planar {
left 36,
ltop 35,
lbottom 40,
right 39,
rtop 89,
rbottom 42,
parity opposite,
type planar
},
planar {
left 37,
ltop 34,
lbottom 88,
right 38,
rtop 43,
rbottom 41,
parity opposite,
type planar
},
planar {
left 41,
ltop 38,
lbottom 93,
right 42,
rtop 94,
rbottom 39,
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,
89,
90,
91,
92,
93,
94,
95,
96,
97
},
conformers {
{
x {
{ 2134, 10, -3 },
{ 55981, 10, -4 },
{ 151244, 10, -4 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 3866, 10, -3 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 55981, 10, -4 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 55981, 10, -4 },
{ 55981, 10, -4 },
{ 142583, 10, -4 },
{ 133923, 10, -4 },
{ 64641, 10, -4 },
{ 137583, 10, -4 },
{ 147583, 10, -4 },
{ 133923, 10, -4 },
{ 64641, 10, -4 },
{ 125263, 10, -4 },
{ 55981, 10, -4 },
{ 125263, 10, -4 },
{ 73301, 10, -4 },
{ 133923, 10, -4 },
{ 116603, 10, -4 },
{ 73301, 10, -4 },
{ 116603, 10, -4 },
{ 81962, 10, -4 },
{ 107942, 10, -4 },
{ 107942, 10, -4 },
{ 81962, 10, -4 },
{ 90622, 10, -4 },
{ 99282, 10, -4 },
{ 116603, 10, -4 },
{ 90622, 10, -4 },
{ 99282, 10, -4 },
{ 99282, 10, -4 },
{ 3, 10, 0 },
{ 34675, 10, -4 },
{ 42646, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 30369, 10, -4 },
{ 219, 10, -2 },
{ 19631, 10, -4 },
{ 33291, 10, -4 },
{ 2134, 10, -3 },
{ 59081, 10, -4 },
{ 6135, 10, -3 },
{ 52881, 10, -4 },
{ 5269, 10, -3 },
{ 4176, 10, -3 },
{ 33291, 10, -4 },
{ 3556, 10, -3 },
{ 6135, 10, -3 },
{ 50611, 10, -4 },
{ 131803, 10, -4 },
{ 127817, 10, -4 },
{ 7001, 10, -3 },
{ 142953, 10, -4 },
{ 134483, 10, -4 },
{ 132214, 10, -4 },
{ 142214, 10, -4 },
{ 150683, 10, -4 },
{ 152953, 10, -4 },
{ 139292, 10, -4 },
{ 151244, 10, -4 },
{ 119893, 10, -4 },
{ 59081, 10, -4 },
{ 50611, 10, -4 },
{ 52881, 10, -4 },
{ 78671, 10, -4 },
{ 130823, 10, -4 },
{ 139292, 10, -4 },
{ 137023, 10, -4 },
{ 111233, 10, -4 },
{ 67932, 10, -4 },
{ 121972, 10, -4 },
{ 87331, 10, -4 },
{ 102573, 10, -4 },
{ 76592, 10, -4 },
{ 93913, 10, -4 },
{ 113503, 10, -4 },
{ 121972, 10, -4 },
{ 119703, 10, -4 },
{ 85252, 10, -4 },
{ 104651, 10, -4 },
{ 96182, 10, -4 },
{ 104651, 10, -4 },
{ 102382, 10, -4 }
},
y {
{ -1025, 10, -2 },
{ -1025, 10, -2 },
{ 1025, 10, -2 },
{ -875, 10, -2 },
{ -975, 10, -2 },
{ -825, 10, -2 },
{ -1025, 10, -2 },
{ -875, 10, -2 },
{ -7884, 10, -3 },
{ -875, 10, -2 },
{ -975, 10, -2 },
{ -725, 10, -2 },
{ -825, 10, -2 },
{ -675, 10, -2 },
{ -575, 10, -2 },
{ -525, 10, -2 },
{ -525, 10, -2 },
{ -425, 10, -2 },
{ 975, 10, -2 },
{ 925, 10, -2 },
{ -375, 10, -2 },
{ 10616, 10, -3 },
{ 8884, 10, -3 },
{ 825, 10, -2 },
{ -275, 10, -2 },
{ 775, 10, -2 },
{ -225, 10, -2 },
{ 675, 10, -2 },
{ -225, 10, -2 },
{ 625, 10, -2 },
{ 625, 10, -2 },
{ -125, 10, -2 },
{ 525, 10, -2 },
{ -75, 10, -2 },
{ 475, 10, -2 },
{ 375, 10, -2 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ 175, 10, -2 },
{ 225, 10, -2 },
{ 25, 10, -2 },
{ -1037, 10, -2 },
{ -107249, 10, -4 },
{ -107249, 10, -4 },
{ -813, 10, -2 },
{ -875, 10, -2 },
{ -937, 10, -2 },
{ -7574, 10, -3 },
{ -7347, 10, -3 },
{ -8194, 10, -3 },
{ -694, 10, -2 },
{ -1087, 10, -2 },
{ -87869, 10, -4 },
{ -794, 10, -2 },
{ -77131, 10, -4 },
{ -706, 10, -2 },
{ -47131, 10, -4 },
{ -494, 10, -2 },
{ -57869, 10, -4 },
{ -556, 10, -2 },
{ -394, 10, -2 },
{ 98326, 10, -4 },
{ 91423, 10, -4 },
{ -406, 10, -2 },
{ 10926, 10, -3 },
{ 11153, 10, -3 },
{ 10306, 10, -3 },
{ 8574, 10, -3 },
{ 8347, 10, -3 },
{ 9194, 10, -3 },
{ 794, 10, -2 },
{ 1087, 10, -2 },
{ 806, 10, -2 },
{ -17131, 10, -4 },
{ -194, 10, -2 },
{ -27869, 10, -4 },
{ -256, 10, -2 },
{ 57131, 10, -4 },
{ 594, 10, -2 },
{ 67869, 10, -4 },
{ 656, 10, -2 },
{ -94, 10, -2 },
{ 494, 10, -2 },
{ -106, 10, -2 },
{ 506, 10, -2 },
{ 56, 10, -2 },
{ 356, 10, -2 },
{ 27131, 10, -4 },
{ 294, 10, -2 },
{ 37869, 10, -4 },
{ 206, 10, -2 },
{ 194, 10, -2 },
{ -2869, 10, -4 },
{ -6, 10, -2 },
{ 7869, 10, -4 }
},
style {
annotation {
wedge-up
},
aid1 {
5
},
aid2 {
1
}
}
}
}
}
},
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 { 134, 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 3
},
{
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 '00000371F07C30000000000000000000000000000000000000002000
00000000000000000000001A00000800000E54A080020200000002008802A05200000000002000
0008080100004808101600010000400004E0000881038888C00F00000000000000000000000000
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 "(5R)-5-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)
-24-hydroxy-3,7,12,16,20,24-hexamethyl-pentacosa-1,3,5,7,9,11,13,15,17,19,21-u
ndecaenyl]-2,4,4-trimethyl-cyclohex-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 "(5R)-5-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)
-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-un
decaenyl]-2,4,4-trimethyl-1-cyclohex-2-enone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5R)-5-hydroxy-3-[(1E,3E,5E,7<
I>E,9E,11E,13E,15E,17E,19E,21
E)-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19
,21-undecaenyl]-2,4,4-trimethylcyclohex-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 "(5R)-5-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)
-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-un
decaenyl]-2,4,4-trimethylcyclohex-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 "(5R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16
,20,24-hexamethyl-24-oxidanyl-pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl
]-2,4,4-trimethyl-5-oxidanyl-cyclohex-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 "(5R)-5-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)
-24-hydroxy-3,7,12,16,20,24-hexamethyl-pentacosa-1,3,5,7,9,11,13,15,17,19,21-u
ndecaenyl]-2,4,4-trimethyl-cyclohex-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/C40H54O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-
28-39(7,8)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)37(41)29-38(42)40(36
,9)10/h11-27,38,42-43H,28-29H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-2
6+,30-17+,31-18+,32-21+,33-23+,34-24+/t38-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GJFBHWJTMDTLNX-UWCSZFODSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 111, 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 "582.40729558"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C40H54O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "582.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=C(C(C(CC1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=C
C=C(C)C=CCC(C)(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 "CC1=C(C([C@@H](CC1=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/CC(C)(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 { 575, 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 "582.40729558"
}
},
count {
heavy-atom 43,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 11,
bond-chiral-def 11,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}