PC-Compounds ::= {
{
id {
id cid 92729
},
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
},
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,
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,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
3,
16,
26,
78,
4,
5,
12,
6,
31,
32,
10,
33,
34,
8,
35,
36,
8,
9,
18,
37,
38,
39,
11,
40,
41,
15,
42,
43,
13,
44,
45,
46,
47,
48,
14,
49,
50,
17,
21,
51,
16,
22,
20,
19,
52,
53,
54,
55,
56,
23,
57,
58,
24,
27,
59,
60,
61,
26,
62,
25,
63,
64,
26,
28,
29,
30,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
single
}
},
stereo {
tetrahedral {
center 3,
above 1,
top 5,
bottom 4,
below 12,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 8,
top 9,
bottom 18,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 17,
bottom 21,
below 51,
parity clockwise,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 5492, 10, -3 },
{ 2, 10, 0 },
{ 63981, 10, -4 },
{ 73981, 10, -4 },
{ 63981, 10, -4 },
{ 79014, 10, -4 },
{ 94047, 10, -4 },
{ 89014, 10, -4 },
{ 104047, 10, -4 },
{ 5492, 10, -3 },
{ 109081, 10, -4 },
{ 68947, 10, -4 },
{ 119081, 10, -4 },
{ 124114, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 134114, 10, -4 },
{ 89081, 10, -4 },
{ 139147, 10, -4 },
{ 3732, 10, -3 },
{ 119147, 10, -4 },
{ 3732, 10, -3 },
{ 149147, 10, -4 },
{ 2866, 10, -3 },
{ 15418, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 16418, 10, -3 },
{ 149214, 10, -4 },
{ 72881, 10, -4 },
{ 79799, 10, -4 },
{ 70089, 10, -4 },
{ 66071, 10, -4 },
{ 80114, 10, -4 },
{ 73196, 10, -4 },
{ 97168, 10, -4 },
{ 87914, 10, -4 },
{ 94832, 10, -4 },
{ 102947, 10, -4 },
{ 109865, 10, -4 },
{ 58856, 10, -4 },
{ 50874, 10, -4 },
{ 110181, 10, -4 },
{ 103263, 10, -4 },
{ 63566, 10, -4 },
{ 72027, 10, -4 },
{ 74329, 10, -4 },
{ 11798, 10, -3 },
{ 124898, 10, -4 },
{ 127235, 10, -4 },
{ 133014, 10, -4 },
{ 139932, 10, -4 },
{ 94462, 10, -4 },
{ 86002, 10, -4 },
{ 837, 10, -2 },
{ 140247, 10, -4 },
{ 133329, 10, -4 },
{ 124529, 10, -4 },
{ 116068, 10, -4 },
{ 113766, 10, -4 },
{ 3732, 10, -3 },
{ 148047, 10, -4 },
{ 154965, 10, -4 },
{ 15726, 10, -3 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 164156, 10, -4 },
{ 17038, 10, -3 },
{ 164204, 10, -4 },
{ 154595, 10, -4 },
{ 146135, 10, -4 },
{ 143833, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -27889, 10, -4 },
{ -7543, 10, -4 },
{ -22751, 10, -4 },
{ -2279, 10, -3 },
{ -12335, 10, -4 },
{ -14149, 10, -4 },
{ -5546, 10, -4 },
{ -14187, 10, -4 },
{ -5585, 10, -4 },
{ -7196, 10, -4 },
{ 3056, 10, -4 },
{ -3143, 10, -3 },
{ 3018, 10, -4 },
{ 11659, 10, -4 },
{ -12543, 10, -4 },
{ -22543, 10, -4 },
{ 1162, 10, -3 },
{ 3133, 10, -4 },
{ 20261, 10, -4 },
{ -27543, 10, -4 },
{ 20338, 10, -4 },
{ -7543, 10, -4 },
{ 20222, 10, -4 },
{ -22543, 10, -4 },
{ 28863, 10, -4 },
{ -12543, 10, -4 },
{ -37543, 10, -4 },
{ -27543, 10, -4 },
{ 28825, 10, -4 },
{ 37543, 10, -4 },
{ -28891, 10, -4 },
{ -24932, 10, -4 },
{ -13396, 10, -4 },
{ -6498, 10, -4 },
{ -8047, 10, -4 },
{ -12006, 10, -4 },
{ -189, 10, -4 },
{ -20289, 10, -4 },
{ -1633, 10, -3 },
{ -11686, 10, -4 },
{ -7728, 10, -4 },
{ -2406, 10, -4 },
{ -2498, 10, -4 },
{ 9158, 10, -4 },
{ 5199, 10, -4 },
{ -3451, 10, -3 },
{ -36812, 10, -4 },
{ -28351, 10, -4 },
{ -3084, 10, -4 },
{ 875, 10, -4 },
{ 17016, 10, -4 },
{ 5518, 10, -4 },
{ 9477, 10, -4 },
{ 6213, 10, -4 },
{ 8515, 10, -4 },
{ 54, 10, -4 },
{ 26362, 10, -4 },
{ 22404, 10, -4 },
{ 23417, 10, -4 },
{ 25719, 10, -4 },
{ 17259, 10, -4 },
{ -1343, 10, -4 },
{ 14121, 10, -4 },
{ 18079, 10, -4 },
{ 23482, 10, -4 },
{ -37543, 10, -4 },
{ -43743, 10, -4 },
{ -37543, 10, -4 },
{ -22173, 10, -4 },
{ -30643, 10, -4 },
{ -32912, 10, -4 },
{ 22625, 10, -4 },
{ 28801, 10, -4 },
{ 35025, 10, -4 },
{ 40622, 10, -4 },
{ 42924, 10, -4 },
{ 34464, 10, -4 },
{ -1343, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
7,
14,
15,
15,
16,
20,
22,
24
},
aid2 {
12,
18,
21,
16,
22,
20,
24,
26,
26
}
}
}
}
}
},
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 { 475, 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 12
},
{
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
00000000000000910000001A00000800000D448098003206800006008002204200000208002020
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-[(4R,8R)-4,8,12-trimethyltridecyl]c
hroman-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-[(4R,8R)-4,8,12-trimethyltridecyl]-
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-[(4R,8R)-4,8,1
2-trimethyltridecyl]-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-[(4R,8R)-4,8,12-trimethyltridecyl]-
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-[(4R,8R)-4,8,12-trimethyltridecyl]-
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-[(4R,8R)-4,8,12-trimethyltridecyl]c
hroman-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/C28H48O2/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/h19-22,29H,8-18H2,1-7H3/t21-,2
2-,28-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QUEDXNHFTDJVIY-DQCZWYHMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 103, 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 "416.365430770"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H48O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "416.7"
},
{
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)CCCC(C)CCCC(C)CCCC(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)CCC[C@H](C)CCC[C@H](C)CCCC(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 "416.365430770"
}
},
count {
heavy-atom 30,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}