PC-Compounds ::= {
{
id {
id cid 5282348
},
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
},
element {
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,
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,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
3,
9,
14,
57,
4,
5,
8,
6,
31,
32,
10,
33,
34,
7,
35,
36,
9,
11,
37,
38,
39,
12,
13,
40,
41,
14,
16,
15,
17,
18,
42,
15,
43,
44,
45,
46,
47,
48,
49,
19,
20,
21,
50,
51,
52,
53,
54,
22,
55,
56,
23,
58,
24,
26,
25,
59,
60,
27,
61,
62,
63,
64,
65,
28,
66,
29,
30,
67,
68,
69,
70,
71,
72
},
order {
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,
single,
double,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 1,
top 4,
bottom 5,
below 8,
parity clockwise,
type tetrahedral
},
planar {
left 13,
ltop 10,
lbottom 42,
right 18,
rtop 20,
rbottom 19,
parity opposite,
type planar
},
planar {
left 22,
ltop 21,
lbottom 58,
right 23,
rtop 26,
rbottom 24,
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
},
conformers {
{
x {
{ 60682, 10, -4 },
{ 25381, 10, -4 },
{ 69343, 10, -4 },
{ 69343, 10, -4 },
{ 79343, 10, -4 },
{ 60682, 10, -4 },
{ 52022, 10, -4 },
{ 74343, 10, -4 },
{ 52022, 10, -4 },
{ 84343, 10, -4 },
{ 43083, 10, -4 },
{ 43083, 10, -4 },
{ 94343, 10, -4 },
{ 34022, 10, -4 },
{ 34022, 10, -4 },
{ 43198, 10, -4 },
{ 43198, 10, -4 },
{ 99343, 10, -4 },
{ 109343, 10, -4 },
{ 94343, 10, -4 },
{ 114343, 10, -4 },
{ 124343, 10, -4 },
{ 129343, 10, -4 },
{ 139343, 10, -4 },
{ 144343, 10, -4 },
{ 124343, 10, -4 },
{ 154343, 10, -4 },
{ 159343, 10, -4 },
{ 169343, 10, -4 },
{ 154343, 10, -4 },
{ 75449, 10, -4 },
{ 71463, 10, -4 },
{ 78266, 10, -4 },
{ 85169, 10, -4 },
{ 64668, 10, -4 },
{ 56697, 10, -4 },
{ 68973, 10, -4 },
{ 77443, 10, -4 },
{ 79712, 10, -4 },
{ 85419, 10, -4 },
{ 78517, 10, -4 },
{ 97443, 10, -4 },
{ 28665, 10, -4 },
{ 49398, 10, -4 },
{ 4327, 10, -3 },
{ 36999, 10, -4 },
{ 36999, 10, -4 },
{ 4327, 10, -3 },
{ 49398, 10, -4 },
{ 108266, 10, -4 },
{ 115169, 10, -4 },
{ 99712, 10, -4 },
{ 91243, 10, -4 },
{ 88973, 10, -4 },
{ 115419, 10, -4 },
{ 108517, 10, -4 },
{ 2, 10, 0 },
{ 127443, 10, -4 },
{ 138266, 10, -4 },
{ 145169, 10, -4 },
{ 145419, 10, -4 },
{ 138517, 10, -4 },
{ 129712, 10, -4 },
{ 121243, 10, -4 },
{ 118973, 10, -4 },
{ 157443, 10, -4 },
{ 169343, 10, -4 },
{ 175543, 10, -4 },
{ 169343, 10, -4 },
{ 159712, 10, -4 },
{ 151243, 10, -4 },
{ 148973, 10, -4 }
},
y {
{ -27638, 10, -4 },
{ -7396, 10, -4 },
{ -22638, 10, -4 },
{ -12638, 10, -4 },
{ -22638, 10, -4 },
{ -7638, 10, -4 },
{ -12638, 10, -4 },
{ -31298, 10, -4 },
{ -22638, 10, -4 },
{ -13978, 10, -4 },
{ -7291, 10, -4 },
{ -27984, 10, -4 },
{ -13978, 10, -4 },
{ -1243, 10, -3 },
{ -22846, 10, -4 },
{ 2708, 10, -4 },
{ -37984, 10, -4 },
{ -5317, 10, -4 },
{ -5317, 10, -4 },
{ 3343, 10, -4 },
{ 3343, 10, -4 },
{ 3343, 10, -4 },
{ 12003, 10, -4 },
{ 12003, 10, -4 },
{ 20663, 10, -4 },
{ 20663, 10, -4 },
{ 20663, 10, -4 },
{ 29324, 10, -4 },
{ 29324, 10, -4 },
{ 37984, 10, -4 },
{ -13714, 10, -4 },
{ -6812, 10, -4 },
{ -28744, 10, -4 },
{ -24758, 10, -4 },
{ -2888, 10, -4 },
{ -2888, 10, -4 },
{ -34398, 10, -4 },
{ -36668, 10, -4 },
{ -28198, 10, -4 },
{ -7872, 10, -4 },
{ -11857, 10, -4 },
{ -19347, 10, -4 },
{ -25967, 10, -4 },
{ 2636, 10, -4 },
{ 8908, 10, -4 },
{ 278, 10, -3 },
{ -38056, 10, -4 },
{ -44183, 10, -4 },
{ -37912, 10, -4 },
{ -11423, 10, -4 },
{ -7438, 10, -4 },
{ 6443, 10, -4 },
{ 8712, 10, -4 },
{ 243, 10, -4 },
{ 9449, 10, -4 },
{ 5463, 10, -4 },
{ -10476, 10, -4 },
{ -2027, 10, -4 },
{ 5897, 10, -4 },
{ 9883, 10, -4 },
{ 26769, 10, -4 },
{ 22784, 10, -4 },
{ 23763, 10, -4 },
{ 26033, 10, -4 },
{ 17563, 10, -4 },
{ 15294, 10, -4 },
{ 23124, 10, -4 },
{ 29324, 10, -4 },
{ 35524, 10, -4 },
{ 41084, 10, -4 },
{ 43353, 10, -4 },
{ 34884, 10, -4 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
7,
7,
9,
11,
12,
14
},
aid2 {
8,
9,
11,
12,
14,
15,
15
}
}
}
}
}
},
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 { 625, 10, 0 }
},
{
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 2
},
{
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 1
},
{
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 '00000371F07830000000000000000000000000000000000000003440
00000000000000910000001A00000800000C448098003206800006008002204200000208002020
000088000608880C262286311A827820A4C01108B807C0C0F00EC1000300001800008200060000
300000000000000000'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 "(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,
7,11-trienyl]chroman-6-ol"
},
{
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 "(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,
7,11-trienyl]-3,4-dihydro-2H-1-benzopyran-6-ol"
},
{
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 "(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,1
2-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol"
},
{
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 "(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,
7,11-trienyl]-3,4-dihydrochromen-6-ol"
},
{
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 "(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,
7,11-trienyl]-3,4-dihydrochromen-6-ol"
},
{
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 "(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,
7,11-trienyl]chroman-6-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-
17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16
-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FGYKUFVNYVMTAM-WAZJVIJMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 89, 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 "410.318480578"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H42O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "410.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC(=C(C2=C1OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC(=C(C2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)
C)C)O"
},
{
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 { 295, 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 "410.318480578"
}
},
count {
heavy-atom 30,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}