PC-Compounds ::= {
{
id {
id cid 5281246
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
41,
41,
41
},
aid2 {
2,
9,
4,
5,
10,
4,
6,
11,
12,
8,
7,
42,
43,
7,
44,
45,
46,
47,
9,
48,
13,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
14,
15,
59,
60,
61,
24,
62,
17,
19,
22,
23,
18,
63,
64,
20,
65,
66,
21,
25,
21,
67,
68,
26,
69,
70,
71,
72,
73,
74,
27,
75,
28,
76,
77,
78,
79,
29,
80,
30,
81,
31,
32,
33,
34,
82,
83,
84,
35,
85,
86,
87,
88,
36,
89,
37,
90,
38,
91,
40,
93,
39,
92,
40,
41,
94,
95,
96,
97
},
order {
single,
single,
single,
single,
single,
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,
double,
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,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 2,
above 1,
top 4,
bottom 5,
below 10,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 8,
bottom 13,
below 49,
parity any,
type tetrahedral
},
planar {
left 13,
ltop 9,
lbottom 14,
right 15,
rtop 62,
rbottom 24,
parity opposite,
type planar
},
planar {
left 24,
ltop 15,
lbottom 75,
right 27,
rtop 80,
rbottom 29,
parity opposite,
type planar
},
planar {
left 25,
ltop 19,
lbottom 76,
right 28,
rtop 81,
rbottom 30,
parity opposite,
type planar
},
planar {
left 29,
ltop 27,
lbottom 31,
right 32,
rtop 85,
rbottom 35,
parity opposite,
type planar
},
planar {
left 30,
ltop 28,
lbottom 33,
right 34,
rtop 89,
rbottom 36,
parity opposite,
type planar
},
planar {
left 35,
ltop 32,
lbottom 90,
right 37,
rtop 93,
rbottom 40,
parity opposite,
type planar
},
planar {
left 36,
ltop 34,
lbottom 91,
right 38,
rtop 92,
rbottom 39,
parity opposite,
type planar
},
planar {
left 39,
ltop 38,
lbottom 41,
right 40,
rtop 94,
rbottom 37,
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 {
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 46783, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 62619, 10, -4 },
{ 67619, 10, -4 },
{ 67619, 10, -4 },
{ 187619, 10, -4 },
{ 197619, 10, -4 },
{ 202619, 10, -4 },
{ 182619, 10, -4 },
{ 197619, 10, -4 },
{ 187619, 10, -4 },
{ 187619, 10, -4 },
{ 178959, 10, -4 },
{ 77619, 10, -4 },
{ 172619, 10, -4 },
{ 182619, 10, -4 },
{ 82619, 10, -4 },
{ 167619, 10, -4 },
{ 92619, 10, -4 },
{ 157619, 10, -4 },
{ 97619, 10, -4 },
{ 97619, 10, -4 },
{ 152619, 10, -4 },
{ 152619, 10, -4 },
{ 107619, 10, -4 },
{ 142619, 10, -4 },
{ 112619, 10, -4 },
{ 137619, 10, -4 },
{ 127619, 10, -4 },
{ 122619, 10, -4 },
{ 122619, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 48709, 10, -4 },
{ 55436, 10, -4 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 },
{ 2903, 10, -3 },
{ 2056, 10, -3 },
{ 18291, 10, -4 },
{ 3903, 10, -3 },
{ 3676, 10, -3 },
{ 28291, 10, -4 },
{ 62249, 10, -4 },
{ 70719, 10, -4 },
{ 72988, 10, -4 },
{ 64519, 10, -4 },
{ 196542, 10, -4 },
{ 203445, 10, -4 },
{ 207368, 10, -4 },
{ 207368, 10, -4 },
{ 203445, 10, -4 },
{ 196542, 10, -4 },
{ 181419, 10, -4 },
{ 187619, 10, -4 },
{ 193819, 10, -4 },
{ 175859, 10, -4 },
{ 173589, 10, -4 },
{ 182059, 10, -4 },
{ 80719, 10, -4 },
{ 169519, 10, -4 },
{ 187988, 10, -4 },
{ 179519, 10, -4 },
{ 177249, 10, -4 },
{ 79519, 10, -4 },
{ 170719, 10, -4 },
{ 92249, 10, -4 },
{ 100719, 10, -4 },
{ 102988, 10, -4 },
{ 94519, 10, -4 },
{ 157988, 10, -4 },
{ 149519, 10, -4 },
{ 147249, 10, -4 },
{ 155719, 10, -4 },
{ 110719, 10, -4 },
{ 139519, 10, -4 },
{ 140719, 10, -4 },
{ 109519, 10, -4 },
{ 125719, 10, -4 },
{ 127988, 10, -4 },
{ 119519, 10, -4 },
{ 117249, 10, -4 }
},
y {
{ -43849, 10, -4 },
{ -40801, 10, -4 },
{ -25801, 10, -4 },
{ -30801, 10, -4 },
{ -45801, 10, -4 },
{ -30801, 10, -4 },
{ -40801, 10, -4 },
{ -27754, 10, -4 },
{ -35801, 10, -4 },
{ -50801, 10, -4 },
{ -17141, 10, -4 },
{ -17141, 10, -4 },
{ -35801, 10, -4 },
{ -44462, 10, -4 },
{ -27141, 10, -4 },
{ 2482, 10, -3 },
{ 2482, 10, -3 },
{ 33481, 10, -4 },
{ 33481, 10, -4 },
{ 42141, 10, -4 },
{ 42141, 10, -4 },
{ 1482, 10, -3 },
{ 1982, 10, -3 },
{ -27141, 10, -4 },
{ 33481, 10, -4 },
{ 50801, 10, -4 },
{ -18481, 10, -4 },
{ 2482, 10, -3 },
{ -18481, 10, -4 },
{ 2482, 10, -3 },
{ -27141, 10, -4 },
{ -9821, 10, -4 },
{ 33481, 10, -4 },
{ 1616, 10, -3 },
{ -9821, 10, -4 },
{ 1616, 10, -3 },
{ -116, 10, -3 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ -116, 10, -3 },
{ 1616, 10, -3 },
{ -50551, 10, -4 },
{ -50551, 10, -4 },
{ -24975, 10, -4 },
{ -31878, 10, -4 },
{ -39725, 10, -4 },
{ -46627, 10, -4 },
{ -21861, 10, -4 },
{ -41324, 10, -4 },
{ -50801, 10, -4 },
{ -57001, 10, -4 },
{ -50801, 10, -4 },
{ -14041, 10, -4 },
{ -11772, 10, -4 },
{ -20241, 10, -4 },
{ -20241, 10, -4 },
{ -11772, 10, -4 },
{ -14041, 10, -4 },
{ -47562, 10, -4 },
{ -49831, 10, -4 },
{ -41362, 10, -4 },
{ -21772, 10, -4 },
{ 18715, 10, -4 },
{ 227, 10, -2 },
{ 29496, 10, -4 },
{ 37466, 10, -4 },
{ 44262, 10, -4 },
{ 48247, 10, -4 },
{ 1482, 10, -3 },
{ 8621, 10, -4 },
{ 1482, 10, -3 },
{ 2519, 10, -3 },
{ 1672, 10, -3 },
{ 14451, 10, -4 },
{ -3251, 10, -3 },
{ 3885, 10, -3 },
{ 53901, 10, -4 },
{ 56171, 10, -4 },
{ 47701, 10, -4 },
{ -13111, 10, -4 },
{ 19451, 10, -4 },
{ -30241, 10, -4 },
{ -3251, 10, -3 },
{ -24041, 10, -4 },
{ -4451, 10, -4 },
{ 36581, 10, -4 },
{ 3885, 10, -3 },
{ 30381, 10, -4 },
{ 10791, 10, -4 },
{ -1519, 10, -3 },
{ 2153, 10, -3 },
{ 2131, 10, -4 },
{ 4209, 10, -4 },
{ -653, 10, -3 },
{ 1926, 10, -3 },
{ 2153, 10, -3 },
{ 1306, 10, -3 }
},
style {
annotation {
wavy,
wavy
},
aid1 {
2,
9
},
aid2 {
10,
13
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 126, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 9
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371F07C20000000000000000000000000000001000000003040
00000000000040000000001A00000000000E54A080020200000004008002204200000000002000
0008080000000808040200210002100004800008A00380C0D00F00000000000000000000060000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4,4,7a-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E)-1,5,10,14
-tetramethyl-16-(2,6,6-trimethylcyclohexen-1-yl)hexadeca-1,3,5,7,9,11,13,15-oc
taenyl]-2,5,6,7-tetrahydrobenzofuran"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-
trimethyl-17-(2,6,6-trimethyl-1-cyclohexenyl)heptadeca-2,4,6,8,10,12,14,16-oct
aen-2-yl]-2,5,6,7-tetrahydrobenzofuran"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4,4,7a-trimethyl-2-[(2E,4E,6E,
8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2
,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6
,7-tetrahydro-1-benzofuran"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-
trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-oct
aen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-
trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-oct
aen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4,4,7a-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E)-1,5,10,14
-tetramethyl-16-(2,6,6-trimethylcyclohexen-1-yl)hexadeca-1,3,5,7,9,11,13,15-oc
taenyl]-2,5,6,7-tetrahydrobenzofuran"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-2
6-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)4
1-36/h11-14,17-22,24-25,29,36H,15-16,23,26-28H2,1-10H3/b12-11+,19-13+,21-14+,2
5-24+,30-17+,31-18+,32-20+,34-22+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GFPJSSAOISEBQL-FZKBJVJCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 125, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "552.433116406"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C40H56O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "552.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C2C=C3C(
CCCC3(O2)C)(C)C)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\
C)/C2C=C3C(CCCC3(O2)C)(C)C)/C)/C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 92, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "552.433116406"
}
},
count {
heavy-atom 41,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 8,
bond-chiral-def 8,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}