PC-Compounds ::= {
{
id {
id cid 73213689
},
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
},
element {
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
27,
28,
29,
29,
31,
31,
31
},
aid2 {
12,
20,
22,
59,
27,
28,
30,
31,
7,
9,
13,
32,
11,
17,
18,
10,
12,
16,
19,
10,
33,
34,
35,
36,
14,
37,
38,
21,
39,
15,
23,
15,
40,
41,
42,
43,
20,
22,
44,
45,
46,
47,
48,
49,
50,
51,
52,
24,
53,
54,
55,
26,
56,
57,
25,
27,
26,
28,
58,
29,
30,
30,
60,
61,
62,
63
},
order {
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 9,
bottom 13,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 10,
top 12,
bottom 16,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 8,
bottom 21,
below 39,
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
},
conformers {
{
x {
{ 52401, 10, -4 },
{ 70524, 10, -4 },
{ 61646, 10, -4 },
{ 96886, 10, -4 },
{ 97044, 10, -4 },
{ 37229, 10, -4 },
{ 281, 10, -2 },
{ 52401, 10, -4 },
{ 45329, 10, -4 },
{ 44301, 10, -4 },
{ 2, 10, 0 },
{ 46565, 10, -4 },
{ 38257, 10, -4 },
{ 21028, 10, -4 },
{ 30156, 10, -4 },
{ 61864, 10, -4 },
{ 22236, 10, -4 },
{ 32184, 10, -4 },
{ 55475, 10, -4 },
{ 61864, 10, -4 },
{ 36565, 10, -4 },
{ 70524, 10, -4 },
{ 47385, 10, -4 },
{ 70524, 10, -4 },
{ 79184, 10, -4 },
{ 79184, 10, -4 },
{ 70363, 10, -4 },
{ 88284, 10, -4 },
{ 79344, 10, -4 },
{ 88364, 10, -4 },
{ 97082, 10, -4 },
{ 36591, 10, -4 },
{ 48037, 10, -4 },
{ 51292, 10, -4 },
{ 41593, 10, -4 },
{ 38338, 10, -4 },
{ 17292, 10, -4 },
{ 14037, 10, -4 },
{ 43748, 10, -4 },
{ 14844, 10, -4 },
{ 19518, 10, -4 },
{ 26681, 10, -4 },
{ 34609, 10, -4 },
{ 27259, 10, -4 },
{ 18601, 10, -4 },
{ 17214, 10, -4 },
{ 37843, 10, -4 },
{ 34715, 10, -4 },
{ 26524, 10, -4 },
{ 49575, 10, -4 },
{ 57381, 10, -4 },
{ 61375, 10, -4 },
{ 36565, 10, -4 },
{ 30365, 10, -4 },
{ 36565, 10, -4 },
{ 48023, 10, -4 },
{ 52407, 10, -4 },
{ 84553, 10, -4 },
{ 75893, 10, -4 },
{ 7932, 10, -3 },
{ 103282, 10, -4 },
{ 97106, 10, -4 },
{ 90882, 10, -4 }
},
y {
{ 13088, 10, -4 },
{ -14959, 10, -4 },
{ 30356, 10, -4 },
{ 1001, 10, -3 },
{ 30492, 10, -4 },
{ -24681, 10, -4 },
{ -20598, 10, -4 },
{ -3006, 10, -4 },
{ -18817, 10, -4 },
{ -887, 10, -3 },
{ -26462, 10, -4 },
{ 5041, 10, -4 },
{ -34628, 10, -4 },
{ -36409, 10, -4 },
{ -40492, 10, -4 },
{ 41, 10, -4 },
{ -12498, 10, -4 },
{ -1147, 10, -3 },
{ -12522, 10, -4 },
{ 10041, 10, -4 },
{ 5041, 10, -4 },
{ -4959, 10, -4 },
{ -38711, 10, -4 },
{ 15041, 10, -4 },
{ 10041, 10, -4 },
{ 41, 10, -4 },
{ 25456, 10, -4 },
{ 15109, 10, -4 },
{ 30734, 10, -4 },
{ 25525, 10, -4 },
{ 40492, 10, -4 },
{ -18514, 10, -4 },
{ -24394, 10, -4 },
{ -17119, 10, -4 },
{ -3293, 10, -4 },
{ -10569, 10, -4 },
{ -20884, 10, -4 },
{ -2816, 10, -3 },
{ 10564, 10, -4 },
{ -35966, 10, -4 },
{ -42422, 10, -4 },
{ -45626, 10, -4 },
{ -44806, 10, -4 },
{ -8862, 10, -4 },
{ -7475, 10, -4 },
{ -16133, 10, -4 },
{ -14001, 10, -4 },
{ -581, 10, -3 },
{ -8938, 10, -4 },
{ -14428, 10, -4 },
{ -18422, 10, -4 },
{ -10617, 10, -4 },
{ 11241, 10, -4 },
{ 5041, 10, -4 },
{ -1159, 10, -4 },
{ -44878, 10, -4 },
{ -35076, 10, -4 },
{ -3059, 10, -4 },
{ -18059, 10, -4 },
{ 36934, 10, -4 },
{ 40468, 10, -4 },
{ 46692, 10, -4 },
{ 40516, 10, -4 }
},
style {
annotation {
wavy,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
8,
12,
16,
16,
20,
22,
24,
25
},
aid2 {
9,
19,
21,
20,
22,
24,
26,
25,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 811, 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 "2021.05.07"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 4
},
{
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 "2021.05.07"
},
value binary '00000371F07838000000000000000000000000000001200000003060
80000000000048810000001A00000800000F14A098023206800006008802A05200020208002420
000088014608C80C273686351E827960A5E01508B987CBECFCCFE000030800180000C000061000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3R)-3-[2-(2,2-dimethyl-6-methylene-cyclohexyl)ethyl]-4
-hydroxy-7-methoxy-2,3-dimethyl-2H-benzo[g]benzofuran-6,9-dione"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3R)-3-[2-(2,2-dimethyl-6-methylenecyclohexyl)ethyl]-4-
hydroxy-7-methoxy-2,3-dimethyl-2H-benzo[g]benzofuran-6,9-dione"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3R)-3-[2-(2,2-dimethyl-6-methylidenecycl
ohexyl)ethyl]-4-hydroxy-7-methoxy-2,3-dimethyl-2H-benzo[g][1]benzofuran
-6,9-dione"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3R)-3-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-
4-hydroxy-7-methoxy-2,3-dimethyl-2H-benzo[g][1]benzofuran-6,9-dione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3R)-3-[2-(2,2-dimethyl-6-methylidene-cyclohexyl)ethyl]
-7-methoxy-2,3-dimethyl-4-oxidanyl-2H-benzo[g][1]benzofuran-6,9-dione"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3R)-3-[2-(2,2-dimethyl-6-methylene-cyclohexyl)ethyl]-4
-hydroxy-7-methoxy-2,3-dimethyl-2H-benzo[g]benzofuran-6,9-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H32O5/c1-14-8-7-10-25(3,4)17(14)9-11-26(5)15(2
)31-24-21-16(12-19(28)22(24)26)23(29)20(30-6)13-18(21)27/h12-13,15,17,28H,1,7-
11H2,2-6H3/t15-,17?,26+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OOGVVQMYQYWZGB-YAICJOCOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 58, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "424.22497412"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H32O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "424.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(C2=C(C=C3C(=C2O1)C(=O)C=C(C3=O)OC)O)(C)CCC4C(=C)CCCC4
(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]1[C@](C2=C(C=C3C(=C2O1)C(=O)C=C(C3=O)OC)O)(C)CCC4C(
=C)CCCC4(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 "2021.05.07"
},
value fval { 728, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "424.22497412"
}
},
count {
heavy-atom 31,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}