PC-Compounds ::= {
{
id {
id cid 5311215
},
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
},
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
15,
15,
15,
15,
16,
16,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
5,
9,
14,
26,
4,
5,
6,
29,
7,
8,
30,
11,
12,
13,
31,
32,
10,
33,
34,
9,
14,
17,
13,
20,
35,
36,
37,
38,
39,
40,
41,
18,
16,
19,
21,
22,
17,
18,
42,
43,
23,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
24,
55,
56,
25,
57,
58,
27,
59,
60,
61,
62,
63,
28,
64,
65,
66,
67,
68
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 6,
bottom 5,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 7,
bottom 8,
below 30,
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
},
conformers {
{
x {
{ 81147, 10, -4 },
{ 63663, 10, -4 },
{ 89807, 10, -4 },
{ 81147, 10, -4 },
{ 89807, 10, -4 },
{ 98907, 10, -4 },
{ 80986, 10, -4 },
{ 72487, 10, -4 },
{ 72487, 10, -4 },
{ 89967, 10, -4 },
{ 94807, 10, -4 },
{ 99807, 10, -4 },
{ 98988, 10, -4 },
{ 63547, 10, -4 },
{ 45846, 10, -4 },
{ 54487, 10, -4 },
{ 63547, 10, -4 },
{ 54487, 10, -4 },
{ 37205, 10, -4 },
{ 89928, 10, -4 },
{ 40812, 10, -4 },
{ 50879, 10, -4 },
{ 37243, 10, -4 },
{ 28602, 10, -4 },
{ 28641, 10, -4 },
{ 55061, 10, -4 },
{ 2, 10, 0 },
{ 20038, 10, -4 },
{ 97135, 10, -4 },
{ 88475, 10, -4 },
{ 100953, 10, -4 },
{ 105024, 10, -4 },
{ 78806, 10, -4 },
{ 74895, 10, -4 },
{ 89438, 10, -4 },
{ 97907, 10, -4 },
{ 100177, 10, -4 },
{ 99807, 10, -4 },
{ 106007, 10, -4 },
{ 99807, 10, -4 },
{ 104369, 10, -4 },
{ 63619, 10, -4 },
{ 49129, 10, -4 },
{ 35062, 10, -4 },
{ 31103, 10, -4 },
{ 96128, 10, -4 },
{ 89904, 10, -4 },
{ 83728, 10, -4 },
{ 4617, 10, -3 },
{ 37692, 10, -4 },
{ 35455, 10, -4 },
{ 45522, 10, -4 },
{ 54, 10, -1 },
{ 56236, 10, -4 },
{ 39386, 10, -4 },
{ 43345, 10, -4 },
{ 26459, 10, -4 },
{ 22501, 10, -4 },
{ 30784, 10, -4 },
{ 34742, 10, -4 },
{ 58223, 10, -4 },
{ 49728, 10, -4 },
{ 51899, 10, -4 },
{ 17857, 10, -4 },
{ 13898, 10, -4 },
{ 13839, 10, -4 },
{ 20062, 10, -4 },
{ 26238, 10, -4 }
},
y {
{ -176, 10, -4 },
{ 3017, 10, -3 },
{ 14824, 10, -4 },
{ 19824, 10, -4 },
{ 4824, 10, -4 },
{ 19893, 10, -4 },
{ 3024, 10, -3 },
{ 14824, 10, -4 },
{ 4824, 10, -4 },
{ 35517, 10, -4 },
{ -3836, 10, -4 },
{ 4824, 10, -4 },
{ 30309, 10, -4 },
{ 20171, 10, -4 },
{ -417, 10, -4 },
{ 4616, 10, -4 },
{ -522, 10, -4 },
{ 15032, 10, -4 },
{ -545, 10, -3 },
{ 45517, 10, -4 },
{ 8224, 10, -4 },
{ -9058, 10, -4 },
{ -1545, 10, -3 },
{ -20484, 10, -4 },
{ -30484, 10, -4 },
{ 3527, 10, -3 },
{ -35517, 10, -4 },
{ -45517, 10, -4 },
{ 10518, 10, -4 },
{ 24131, 10, -4 },
{ 1404, 10, -3 },
{ 20907, 10, -4 },
{ 36043, 10, -4 },
{ 29085, 10, -4 },
{ -6936, 10, -4 },
{ -9205, 10, -4 },
{ -736, 10, -4 },
{ -1376, 10, -4 },
{ 4824, 10, -4 },
{ 11024, 10, -4 },
{ 33388, 10, -4 },
{ -6722, 10, -4 },
{ 18153, 10, -4 },
{ 367, 10, -4 },
{ -6551, 10, -4 },
{ 45541, 10, -4 },
{ 51717, 10, -4 },
{ 45493, 10, -4 },
{ 11344, 10, -4 },
{ 13581, 10, -4 },
{ 5103, 10, -4 },
{ -12179, 10, -4 },
{ -14415, 10, -4 },
{ -5937, 10, -4 },
{ -21268, 10, -4 },
{ -1435, 10, -3 },
{ -14666, 10, -4 },
{ -21584, 10, -4 },
{ -36302, 10, -4 },
{ -29383, 10, -4 },
{ 40603, 10, -4 },
{ 38432, 10, -4 },
{ 29937, 10, -4 },
{ -29699, 10, -4 },
{ -36617, 10, -4 },
{ -45541, 10, -4 },
{ -51717, 10, -4 },
{ -45493, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
4,
8,
8,
9,
14,
16,
16
},
aid2 {
29,
30,
9,
14,
17,
18,
17,
18
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 547, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07830000000000000000000000000000000000000003440
80000000000000910000001A00000000000F448098023206800004008002204200000208002020
000088000608880C272284311A823820A5C01508A80780E0FC0FC0000108000800008000021000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6aR,10aR)-3-(1,1-dimethylheptyl)-1-methoxy-6,6,9-trimethy
l-6a,7,10,10a-tetrahydrobenzo[c]chromene"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methyloctan-2-yl
)-6a,7,10,10a-tetrahydrobenzo[c][1]benzopyran"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6aR,10aR)-1-methoxy-6,6,9-tri
methyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chro
mene"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methyloctan-2-yl
)-6a,7,10,10a-tetrahydrobenzo[c]chromene"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methyloctan-2-yl
)-6a,7,10,10a-tetrahydrobenzo[c]chromene"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6aR,10aR)-3-(1,1-dimethylheptyl)-1-methoxy-6,6,9-trimethy
l-6a,7,10,10a-tetrahydrobenzo[c]chromene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C26H40O2/c1-8-9-10-11-14-25(3,4)19-16-22(27-7)24-
20-15-18(2)12-13-21(20)26(5,6)28-23(24)17-19/h12,16-17,20-21H,8-11,13-15H2,1-7
H3/t20-,21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "SUFMHSFGODDLKI-NHCUHLMSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 8, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "384.302830514"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H40O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "384.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCC(C)(C)C1=CC2=C(C3CC(=CCC3C(O2)(C)C)C)C(=C1)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCC(C)(C)C1=CC2=C([C@@H]3CC(=CC[C@H]3C(O2)(C)C)C)C(=C1
)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 185, 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 "384.302830514"
}
},
count {
heavy-atom 28,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}