PC-Compounds ::= {
{
id {
id cid 9929901
},
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
},
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,
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,
8,
8,
9,
9,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
3,
10,
15,
52,
4,
5,
7,
6,
29,
30,
9,
31,
32,
8,
33,
34,
35,
36,
37,
10,
12,
11,
38,
39,
13,
14,
40,
15,
41,
16,
42,
17,
19,
16,
43,
18,
44,
45,
20,
46,
47,
48,
49,
50,
21,
51,
22,
24,
23,
53,
54,
25,
55,
56,
57,
58,
59,
26,
60,
27,
28,
61,
62,
63,
64,
65,
66
},
order {
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,
double,
single,
double,
single,
double,
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 7,
parity any,
type tetrahedral
},
planar {
left 11,
ltop 9,
lbottom 40,
right 14,
rtop 19,
rbottom 17,
parity opposite,
type planar
},
planar {
left 20,
ltop 18,
lbottom 51,
right 21,
rtop 24,
rbottom 22,
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
},
conformers {
{
x {
{ 60682, 10, -4 },
{ 25381, 10, -4 },
{ 69343, 10, -4 },
{ 69343, 10, -4 },
{ 79343, 10, -4 },
{ 60682, 10, -4 },
{ 74343, 10, -4 },
{ 52022, 10, -4 },
{ 84343, 10, -4 },
{ 52022, 10, -4 },
{ 94343, 10, -4 },
{ 43083, 10, -4 },
{ 43083, 10, -4 },
{ 99343, 10, -4 },
{ 34022, 10, -4 },
{ 34022, 10, -4 },
{ 109343, 10, -4 },
{ 114343, 10, -4 },
{ 94343, 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 },
{ 43154, 10, -4 },
{ 43154, 10, -4 },
{ 28665, 10, -4 },
{ 108266, 10, -4 },
{ 115169, 10, -4 },
{ 115419, 10, -4 },
{ 108517, 10, -4 },
{ 99712, 10, -4 },
{ 91243, 10, -4 },
{ 88973, 10, -4 },
{ 127443, 10, -4 },
{ 2, 10, 0 },
{ 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 {
{ -30981, 10, -4 },
{ -10739, 10, -4 },
{ -25981, 10, -4 },
{ -15981, 10, -4 },
{ -25981, 10, -4 },
{ -10981, 10, -4 },
{ -34641, 10, -4 },
{ -15981, 10, -4 },
{ -1732, 10, -3 },
{ -25981, 10, -4 },
{ -1732, 10, -3 },
{ -10634, 10, -4 },
{ -31327, 10, -4 },
{ -866, 10, -3 },
{ -15773, 10, -4 },
{ -26189, 10, -4 },
{ -866, 10, -3 },
{ 0, 10, 0 },
{ -0, 10, 0 },
{ 0, 10, 0 },
{ 866, 10, -3 },
{ 866, 10, -3 },
{ 1732, 10, -3 },
{ 1732, 10, -3 },
{ 1732, 10, -3 },
{ 25981, 10, -4 },
{ 25981, 10, -4 },
{ 34641, 10, -4 },
{ -17057, 10, -4 },
{ -10155, 10, -4 },
{ -32087, 10, -4 },
{ -28101, 10, -4 },
{ -6231, 10, -4 },
{ -6231, 10, -4 },
{ -37741, 10, -4 },
{ -4001, 10, -3 },
{ -31541, 10, -4 },
{ -11215, 10, -4 },
{ -152, 10, -2 },
{ -2269, 10, -3 },
{ -4435, 10, -4 },
{ -37527, 10, -4 },
{ -2931, 10, -3 },
{ -14766, 10, -4 },
{ -10781, 10, -4 },
{ 6106, 10, -4 },
{ 2121, 10, -4 },
{ 31, 10, -2 },
{ 5369, 10, -4 },
{ -31, 10, -2 },
{ -5369, 10, -4 },
{ -13818, 10, -4 },
{ 2554, 10, -4 },
{ 654, 10, -3 },
{ 23426, 10, -4 },
{ 19441, 10, -4 },
{ 2042, 10, -3 },
{ 2269, 10, -3 },
{ 1422, 10, -3 },
{ 11951, 10, -4 },
{ 19781, 10, -4 },
{ 25981, 10, -4 },
{ 32181, 10, -4 },
{ 37741, 10, -4 },
{ 4001, 10, -3 },
{ 31541, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
8,
8,
10,
12,
13,
15
},
aid2 {
7,
10,
12,
13,
15,
16,
16
}
}
}
}
}
},
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 { 567, 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
000888000608880C262286311A827820A4C01108B807C0C0F00E01000100000800000200020000
100000000000000000'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 "2-methyl-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 "2-methyl-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 "2-methyl-2-[(3E,7E)-4,8,12-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 "2-methyl-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 "2-methyl-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 "2-methyl-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/C26H38O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17
-26(5)18-16-23-19-24(27)14-15-25(23)28-26/h9,11,13-15,19,27H,6-8,10,12,16-18H2
,1-5H3/b21-11+,22-13+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GJJVAFUKOBZPCB-ZGRPYONQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 82, 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 "382.287180451"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H38O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "382.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=CCCC(=CCCC(=CCCC1(CCC2=C(O1)C=CC(=C2)O)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 "CC(=CCC/C(=C/CC/C(=C/CCC1(CCC2=C(O1)C=CC(=C2)O)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 { 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 "382.287180451"
}
},
count {
heavy-atom 28,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}