PC-Compounds ::= {
{
id {
id cid 11826112
},
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,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83
},
element {
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31
},
aid2 {
6,
60,
3,
4,
7,
12,
5,
8,
32,
6,
13,
33,
10,
14,
15,
9,
16,
11,
34,
35,
9,
36,
37,
38,
39,
11,
40,
41,
42,
43,
44,
45,
46,
17,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
18,
58,
59,
19,
61,
22,
28,
21,
23,
25,
62,
24,
29,
30,
23,
63,
64,
65,
66,
26,
67,
68,
27,
31,
27,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83
},
order {
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,
single,
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 2,
above 3,
top 4,
bottom 7,
below 12,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 3,
above 2,
top 5,
bottom 8,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 4,
above 2,
top 13,
bottom 6,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 4,
bottom 9,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 21,
top 25,
bottom 23,
below 62,
parity counterclockwise,
type tetrahedral
},
planar {
left 18,
ltop 17,
lbottom 61,
right 19,
rtop 28,
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,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83
},
conformers {
{
x {
{ 44641, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80901, 10, -4 },
{ 54641, 10, -4 },
{ 80901, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 858, 10, -2 },
{ 75801, 10, -4 },
{ 49641, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 55981, 10, -4 },
{ 50981, 10, -4 },
{ 2, 10, 0 },
{ 71914, 10, -4 },
{ 57932, 10, -4 },
{ 76855, 10, -4 },
{ 84837, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 9607, 10, -3 },
{ 92052, 10, -4 },
{ 92052, 10, -4 },
{ 9607, 10, -3 },
{ 65762, 10, -4 },
{ 71962, 10, -4 },
{ 78162, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 91205, 10, -4 },
{ 88838, 10, -4 },
{ 80396, 10, -4 },
{ 81134, 10, -4 },
{ 72639, 10, -4 },
{ 70468, 10, -4 },
{ 44272, 10, -4 },
{ 46541, 10, -4 },
{ 5501, 10, -3 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 41541, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 4042, 10, -3 },
{ 31951, 10, -4 },
{ 3422, 10, -3 },
{ 55981, 10, -4 },
{ 62181, 10, -4 },
{ 55981, 10, -4 },
{ 5635, 10, -3 },
{ 54081, 10, -4 },
{ 45611, 10, -4 },
{ 2, 10, 0 },
{ 14631, 10, -4 }
},
y {
{ 27968, 10, -4 },
{ 27968, 10, -4 },
{ 37968, 10, -4 },
{ 22968, 10, -4 },
{ 43315, 10, -4 },
{ 27968, 10, -4 },
{ 22621, 10, -4 },
{ 42968, 10, -4 },
{ 37968, 10, -4 },
{ 38176, 10, -4 },
{ 2776, 10, -3 },
{ 17968, 10, -4 },
{ 12968, 10, -4 },
{ 52032, 10, -4 },
{ 51916, 10, -4 },
{ 19308, 10, -4 },
{ 7968, 10, -4 },
{ -2032, 10, -4 },
{ -7032, 10, -4 },
{ -32032, 10, -4 },
{ -37032, 10, -4 },
{ -17032, 10, -4 },
{ -22032, 10, -4 },
{ -47032, 10, -4 },
{ -37032, 10, -4 },
{ -52032, 10, -4 },
{ -47032, 10, -4 },
{ -2032, 10, -4 },
{ -37032, 10, -4 },
{ -28372, 10, -4 },
{ -32032, 10, -4 },
{ 44168, 10, -4 },
{ 19868, 10, -4 },
{ 17924, 10, -4 },
{ 17831, 10, -4 },
{ 47717, 10, -4 },
{ 47717, 10, -4 },
{ 43794, 10, -4 },
{ 36891, 10, -4 },
{ 37115, 10, -4 },
{ 44013, 10, -4 },
{ 21923, 10, -4 },
{ 28821, 10, -4 },
{ 17968, 10, -4 },
{ 11768, 10, -4 },
{ 17968, 10, -4 },
{ 7142, 10, -4 },
{ 14045, 10, -4 },
{ 48994, 10, -4 },
{ 57437, 10, -4 },
{ 5507, 10, -3 },
{ 55078, 10, -4 },
{ 5725, 10, -3 },
{ 48754, 10, -4 },
{ 22408, 10, -4 },
{ 13938, 10, -4 },
{ 16208, 10, -4 },
{ 13794, 10, -4 },
{ 6891, 10, -4 },
{ 33337, 10, -4 },
{ -5132, 10, -4 },
{ -28932, 10, -4 },
{ -22858, 10, -4 },
{ -15955, 10, -4 },
{ -16206, 10, -4 },
{ -23109, 10, -4 },
{ -52858, 10, -4 },
{ -45955, 10, -4 },
{ -56781, 10, -4 },
{ -56781, 10, -4 },
{ -45955, 10, -4 },
{ -52858, 10, -4 },
{ 3337, 10, -4 },
{ 1068, 10, -4 },
{ -7401, 10, -4 },
{ -43232, 10, -4 },
{ -37032, 10, -4 },
{ -30832, 10, -4 },
{ -31472, 10, -4 },
{ -23002, 10, -4 },
{ -25272, 10, -4 },
{ -25832, 10, -4 },
{ -35132, 10, -4 }
},
style {
annotation {
wedge-up,
wavy,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
2,
3,
4,
6,
20
},
aid2 {
12,
8,
13,
1,
23
}
}
}
}
}
},
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 { 683, 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 1
},
{
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 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 '00000371F07820000000000000000000000000000000000000003060
C0000000000000C00000001A00000800000F448080000200000002008002204200000000002000
0000080000000800000200010000400004800008000380C0F00F8000000000000000C000060000
300000000000000000'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 "(1R,2R,8aS)-1-[(E)-6-[(1S)-2,2-dimethyl-6-methylene-cycloh
exyl]-4-methyl-hex-3-enyl]-2,5,5,8a-tetramethyl-decalin-2-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 "(1R,2R,8aS)-1-[(E)-6-[(1S)-2,2-dimethyl-6-methylenecyclohe
xyl]-4-methylhex-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphth
alen-2-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 "(1R,2R,8aS)-1-[(E)-6-[(
1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-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 "(1R,2R,8aS)-1-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclo
hexyl]-4-methylhex-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naph
thalen-2-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 "(1R,2R,8aS)-1-[(E)-6-[(1S)-2,2-dimethyl-6-methylidene-cycl
ohexyl]-4-methyl-hex-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-na
phthalen-2-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 "(1R,2R,8aS)-1-[(E)-6-[(1S)-2,2-dimethyl-6-methylene-cycloh
exyl]-4-methyl-hex-3-enyl]-2,5,5,8a-tetramethyl-decalin-2-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/C30H52O/c1-22(15-16-24-23(2)13-10-18-27(24,3)4)12
-9-14-26-29(7)20-11-19-28(5,6)25(29)17-21-30(26,8)31/h12,24-26,31H,2,9-11,13-2
1H2,1,3-8H3/b22-12+/t24-,25?,26-,29+,30-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BIADSXOKHZFLSN-CQDHYIGWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 96, 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 "428.401816278"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H52O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "428.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=CCCC1C2(CCCC(C2CCC1(C)O)(C)C)C)CCC3C(=C)CCCC3(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 "C/C(=C\CC[C@@H]1[C@]2(CCCC(C2CC[C@@]1(C)O)(C)C)C)/CC[C@@H]
3C(=C)CCCC3(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 { 202, 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 "428.401816278"
}
},
count {
heavy-atom 31,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}