PC-Compounds ::= {
{
id {
id cid 644019
},
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
},
element {
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
10,
10,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
11,
47,
12,
48,
4,
5,
10,
24,
7,
8,
25,
6,
26,
27,
9,
28,
29,
9,
30,
11,
12,
13,
14,
19,
16,
17,
31,
32,
33,
34,
35,
36,
16,
17,
18,
37,
38,
20,
39,
40,
41,
42,
21,
43,
44,
22,
45,
46,
23,
49,
50,
51,
52,
53
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
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
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 5,
bottom 10,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 7,
bottom 8,
below 25,
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
},
conformers {
{
x {
{ 61198, 10, -4 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 61198, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 64618, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 67626, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 53471, 10, -4 },
{ 50051, 10, -4 },
{ 57456, 10, -4 },
{ 53471, 10, -4 },
{ 46675, 10, -4 },
{ 38705, 10, -4 },
{ 2866, 10, -3 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 22269, 10, -4 },
{ 70444, 10, -4 },
{ 66739, 10, -4 },
{ 58792, 10, -4 },
{ 5672, 10, -3 },
{ 2866, 10, -3 },
{ 4481, 10, -3 },
{ 48796, 10, -4 },
{ 65506, 10, -4 },
{ 73732, 10, -4 },
{ 31909, 10, -4 },
{ 27924, 10, -4 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 63319, 10, -4 },
{ 2, 10, 0 },
{ 23249, 10, -4 },
{ 19264, 10, -4 },
{ 19169, 10, -4 },
{ 25369, 10, -4 },
{ 31569, 10, -4 }
},
y {
{ 8264, 10, -4 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 45, 10, -1 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ 4, 10, 0 },
{ 31736, 10, -4 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 45, 10, -1 },
{ 41133, 10, -4 },
{ -5, 10, -1 },
{ -0, 10, 0 },
{ -0, 10, 0 },
{ -15, 10, -1 },
{ 24076, 10, -4 },
{ -2, 10, 0 },
{ -3, 10, 0 },
{ -35, 10, -1 },
{ -45, 10, -1 },
{ 24174, 10, -4 },
{ 2075, 10, -3 },
{ 38923, 10, -4 },
{ 45826, 10, -4 },
{ 4975, 10, -3 },
{ 4975, 10, -3 },
{ 269, 10, -2 },
{ 50369, 10, -4 },
{ 481, 10, -2 },
{ 39631, 10, -4 },
{ 39013, 10, -4 },
{ 4696, 10, -3 },
{ 43254, 10, -4 },
{ -31, 10, -2 },
{ -31, 10, -2 },
{ -20826, 10, -4 },
{ -13923, 10, -4 },
{ 1825, 10, -3 },
{ 25153, 10, -4 },
{ -14174, 10, -4 },
{ -21077, 10, -4 },
{ -35826, 10, -4 },
{ -28923, 10, -4 },
{ 2437, 10, -4 },
{ 119, 10, -2 },
{ -29174, 10, -4 },
{ -36077, 10, -4 },
{ -45, 10, -1 },
{ -512, 10, -2 },
{ -45, 10, -1 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
4,
8,
8,
11,
12,
15,
15
},
aid2 {
10,
25,
11,
12,
16,
17,
16,
17
}
}
}
}
}
},
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 { 414, 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 2
},
{
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 6
},
{
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
00000000000000010000001A00000800000D048098003206800002008002204200000200002020
0000880006088808272282111280700025C01508980780E0F40EC0000108000800008000021000
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]-5-pe
ntyl-benzene-1,3-diol"
},
{
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-[(1R,6R)-3-methyl-6-(1-methylethenyl)-1-cyclohex-2-enyl]
-5-pentylbenzene-1,3-diol"
},
{
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-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex
-2-en-1-yl]-5-pentylbenzene-1,3-diol"
},
{
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-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-
pentylbenzene-1,3-diol"
},
{
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-[(1R,6R)-3-methyl-6-prop-1-en-2-yl-cyclohex-2-en-1-yl]-5
-pentyl-benzene-1,3-diol"
},
{
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 "5-amyl-2-[(1R,6R)-6-isopropenyl-3-methyl-cyclohex-2-en-1-y
l]resorcinol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18
-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QHMBSVQNZZTUGM-ZWKOTPCHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 65, 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 "314.224580195"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H30O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "314.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)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 "CCCCCC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(=C)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 { 405, 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 "314.224580195"
}
},
count {
heavy-atom 23,
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
}
}
}