PC-Compounds ::= {
{
id {
id cid 5282349
},
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,
14,
16,
16,
16,
17,
17,
18,
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,
15,
57,
4,
5,
8,
6,
31,
32,
10,
33,
34,
7,
35,
36,
9,
12,
37,
38,
39,
11,
14,
40,
41,
13,
16,
15,
42,
15,
18,
17,
43,
44,
45,
46,
19,
20,
47,
48,
49,
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,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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 14,
ltop 10,
lbottom 43,
right 17,
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 {
{ 5492, 10, -3 },
{ 2, 10, 0 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 73981, 10, -4 },
{ 5492, 10, -3 },
{ 45981, 10, -4 },
{ 68947, 10, -4 },
{ 45981, 10, -4 },
{ 79014, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 89014, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 94047, 10, -4 },
{ 2, 10, 0 },
{ 104047, 10, -4 },
{ 89081, 10, -4 },
{ 109081, 10, -4 },
{ 119081, 10, -4 },
{ 124114, 10, -4 },
{ 134114, 10, -4 },
{ 139147, 10, -4 },
{ 119147, 10, -4 },
{ 149147, 10, -4 },
{ 15418, 10, -3 },
{ 16418, 10, -3 },
{ 149214, 10, -4 },
{ 70089, 10, -4 },
{ 66071, 10, -4 },
{ 72881, 10, -4 },
{ 79799, 10, -4 },
{ 58856, 10, -4 },
{ 50874, 10, -4 },
{ 63566, 10, -4 },
{ 72027, 10, -4 },
{ 74329, 10, -4 },
{ 80114, 10, -4 },
{ 73196, 10, -4 },
{ 3732, 10, -3 },
{ 92093, 10, -4 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 102947, 10, -4 },
{ 109865, 10, -4 },
{ 94462, 10, -4 },
{ 86002, 10, -4 },
{ 837, 10, -2 },
{ 110181, 10, -4 },
{ 103263, 10, -4 },
{ 2, 10, 0 },
{ 12216, 10, -3 },
{ 133014, 10, -4 },
{ 139932, 10, -4 },
{ 140247, 10, -4 },
{ 133329, 10, -4 },
{ 124529, 10, -4 },
{ 116068, 10, -4 },
{ 113766, 10, -4 },
{ 152226, 10, -4 },
{ 164156, 10, -4 },
{ 17038, 10, -3 },
{ 164204, 10, -4 },
{ 154595, 10, -4 },
{ 146135, 10, -4 },
{ 143833, 10, -4 }
},
y {
{ -27889, 10, -4 },
{ -7543, 10, -4 },
{ -22751, 10, -4 },
{ -12335, 10, -4 },
{ -2279, 10, -3 },
{ -7196, 10, -4 },
{ -12543, 10, -4 },
{ -3143, 10, -3 },
{ -22543, 10, -4 },
{ -14149, 10, -4 },
{ -27543, 10, -4 },
{ -7543, 10, -4 },
{ -22543, 10, -4 },
{ -14187, 10, -4 },
{ -12543, 10, -4 },
{ -37543, 10, -4 },
{ -5546, 10, -4 },
{ -27543, 10, -4 },
{ -5585, 10, -4 },
{ 3133, 10, -4 },
{ 3056, 10, -4 },
{ 3018, 10, -4 },
{ 11659, 10, -4 },
{ 1162, 10, -3 },
{ 20261, 10, -4 },
{ 20338, 10, -4 },
{ 20222, 10, -4 },
{ 28863, 10, -4 },
{ 28825, 10, -4 },
{ 37543, 10, -4 },
{ -13396, 10, -4 },
{ -6498, 10, -4 },
{ -28891, 10, -4 },
{ -24932, 10, -4 },
{ -2406, 10, -4 },
{ -2498, 10, -4 },
{ -3451, 10, -3 },
{ -36812, 10, -4 },
{ -28351, 10, -4 },
{ -8047, 10, -4 },
{ -12006, 10, -4 },
{ -1343, 10, -4 },
{ -19568, 10, -4 },
{ -37543, 10, -4 },
{ -43743, 10, -4 },
{ -37543, 10, -4 },
{ -22173, 10, -4 },
{ -30643, 10, -4 },
{ -32912, 10, -4 },
{ -11686, 10, -4 },
{ -7728, 10, -4 },
{ 6213, 10, -4 },
{ 8515, 10, -4 },
{ 54, 10, -4 },
{ 9158, 10, -4 },
{ 5199, 10, -4 },
{ -1343, 10, -4 },
{ -2364, 10, -4 },
{ 5518, 10, -4 },
{ 9477, 10, -4 },
{ 26362, 10, -4 },
{ 22404, 10, -4 },
{ 23417, 10, -4 },
{ 25719, 10, -4 },
{ 17259, 10, -4 },
{ 14841, 10, -4 },
{ 22625, 10, -4 },
{ 28801, 10, -4 },
{ 35025, 10, -4 },
{ 40622, 10, -4 },
{ 42924, 10, -4 },
{ 34464, 10, -4 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
7,
7,
9,
11,
12,
13
},
aid2 {
8,
9,
12,
11,
13,
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)-2,7,8-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)-2,7,8-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)-2,7,8-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)-2,7,8-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)-2,7,8-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)-2,7,8-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)18-16-25-19-26(29)23(5)24(6)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 "OTXNTMVVOOBZCV-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=C(C=C2CCC(OC2=C1C)(C)CCC=C(C)CCC=C(C)CCC=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=C(C=C2CC[C@@](OC2=C1C)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=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
}
}
}