PC-Compounds ::= {
{
id {
id cid 40469923
},
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
},
element {
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
9,
9,
10,
10,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21
},
aid2 {
11,
20,
12,
21,
4,
5,
10,
22,
7,
9,
23,
6,
24,
25,
8,
26,
27,
8,
28,
13,
11,
12,
14,
15,
16,
17,
29,
30,
31,
32,
33,
34,
35,
36,
18,
37,
18,
38,
19,
39,
40,
41,
42,
43,
44,
45,
46,
47
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 5,
bottom 10,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 7,
bottom 9,
below 23,
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
},
conformers {
{
x {
{ 64489, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 64489, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 67909, 10, -4 },
{ 70917, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 67909, 10, -4 },
{ 2, 10, 0 },
{ 56762, 10, -4 },
{ 53342, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 31951, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 73735, 10, -4 },
{ 7003, 10, -3 },
{ 62083, 10, -4 },
{ 68796, 10, -4 },
{ 77023, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 62083, 10, -4 },
{ 7003, 10, -3 },
{ 73735, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -6736, 10, -4 },
{ -0, 10, 0 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ 25, 10, -1 },
{ -0, 10, 0 },
{ 16736, 10, -4 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 3, 10, 0 },
{ 26133, 10, -4 },
{ 9076, 10, -4 },
{ -15, 10, -1 },
{ -15, 10, -1 },
{ -2, 10, 0 },
{ -3, 10, 0 },
{ -16133, 10, -4 },
{ -5, 10, -1 },
{ 9174, 10, -4 },
{ 575, 10, -3 },
{ 23923, 10, -4 },
{ 30826, 10, -4 },
{ 3475, 10, -3 },
{ 3475, 10, -3 },
{ 119, 10, -2 },
{ 35369, 10, -4 },
{ 331, 10, -2 },
{ 24631, 10, -4 },
{ 24013, 10, -4 },
{ 3196, 10, -3 },
{ 28254, 10, -4 },
{ 325, 10, -3 },
{ 10153, 10, -4 },
{ -181, 10, -2 },
{ -181, 10, -2 },
{ -3, 10, 0 },
{ -362, 10, -2 },
{ -3, 10, 0 },
{ -18254, 10, -4 },
{ -2196, 10, -3 },
{ -14013, 10, -4 },
{ 369, 10, -4 },
{ -81, 10, -2 },
{ -10369, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
4,
9,
9,
11,
12,
16,
17
},
aid2 {
10,
23,
11,
12,
16,
17,
18,
18
}
}
}
}
}
},
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 { 384, 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 0
},
{
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 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 "2021.10.14"
},
value binary '00000371E07830000000000000000000000000000000000000003040
00000000000000010000001A00000000000D048098023206800004008002204200000208002020
000088000608880C272284311A80302025C01508A80780E0FC0EC0000108000800008000021000
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-[(1R,6R)-6-isopropenyl-3-methyl-cyclohex-2-en-1-yl]-1,3-
dimethoxy-5-methyl-benzene"
},
{
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 "1,3-dimethoxy-5-methyl-2-[(1R,6R)-3-methyl-6-(1-methylethe
nyl)-1-cyclohex-2-enyl]benzene"
},
{
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 "1,3-dimethoxy-5-methyl-2-[(1R,6R)-3-methyl-6
-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene"
},
{
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 "1,3-dimethoxy-5-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-y
lcyclohex-2-en-1-yl]benzene"
},
{
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 "1,3-dimethoxy-5-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-y
l-cyclohex-2-en-1-yl]benzene"
},
{
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-[(1R,6R)-6-isopropenyl-3-methyl-cyclohex-2-en-1-yl]-1,3-
dimethoxy-5-methyl-benzene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H26O2/c1-12(2)15-8-7-13(3)9-16(15)19-17(20-5)1
0-14(4)11-18(19)21-6/h9-11,15-16H,1,7-8H2,2-6H3/t15-,16+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ICHJMVMWPKLUKT-JKSUJKDBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 51, 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 "286.193280068"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H26O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "286.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC(C(CC1)C(=C)C)C2=C(C=C(C=C2OC)C)OC"
},
{
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@H]([C@@H](CC1)C(=C)C)C2=C(C=C(C=C2OC)C)OC"
},
{
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 { 185, 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 "286.193280068"
}
},
count {
heavy-atom 21,
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
}
}
}