PC-Compounds ::= {
{
id {
id cid 163263
},
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
},
element {
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22
},
aid2 {
7,
51,
19,
56,
4,
5,
8,
13,
6,
9,
23,
7,
14,
24,
11,
15,
16,
10,
17,
12,
25,
26,
10,
27,
28,
29,
30,
12,
31,
32,
33,
34,
35,
36,
37,
18,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
19,
49,
50,
20,
21,
52,
53,
54,
22,
55,
57,
58
},
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 5,
bottom 8,
below 13,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 9,
bottom 6,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 14,
bottom 7,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 1,
top 5,
bottom 10,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 18,
bottom 20,
below 21,
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
},
conformers {
{
x {
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 5232, 10, -3 },
{ 5232, 10, -3 },
{ 4366, 10, -3 },
{ 6126, 10, -3 },
{ 35, 10, -1 },
{ 6126, 10, -3 },
{ 4366, 10, -3 },
{ 35, 10, -1 },
{ 70321, 10, -4 },
{ 70321, 10, -4 },
{ 5232, 10, -3 },
{ 4366, 10, -3 },
{ 6616, 10, -3 },
{ 5616, 10, -3 },
{ 3, 10, 0 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 45, 10, -1 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 52255, 10, -4 },
{ 38291, 10, -4 },
{ 57214, 10, -4 },
{ 65196, 10, -4 },
{ 47646, 10, -4 },
{ 39675, 10, -4 },
{ 3288, 10, -3 },
{ 28894, 10, -4 },
{ 76429, 10, -4 },
{ 72411, 10, -4 },
{ 72411, 10, -4 },
{ 76429, 10, -4 },
{ 4612, 10, -3 },
{ 5232, 10, -3 },
{ 5852, 10, -3 },
{ 45781, 10, -4 },
{ 49766, 10, -4 },
{ 71564, 10, -4 },
{ 69197, 10, -4 },
{ 60755, 10, -4 },
{ 61493, 10, -4 },
{ 52998, 10, -4 },
{ 50827, 10, -4 },
{ 24631, 10, -4 },
{ 269, 10, -2 },
{ 35369, 10, -4 },
{ 3288, 10, -3 },
{ 28894, 10, -4 },
{ 219, 10, -2 },
{ 45, 10, -1 },
{ 512, 10, -2 },
{ 45, 10, -1 },
{ 219, 10, -2 },
{ 29631, 10, -4 },
{ 138, 10, -2 },
{ 231, 10, -2 }
},
y {
{ 9518, 10, -4 },
{ -30482, 10, -4 },
{ 9518, 10, -4 },
{ 19518, 10, -4 },
{ 4518, 10, -4 },
{ 24865, 10, -4 },
{ 9518, 10, -4 },
{ 4171, 10, -4 },
{ 24518, 10, -4 },
{ 19518, 10, -4 },
{ 19726, 10, -4 },
{ 931, 10, -3 },
{ -482, 10, -4 },
{ -5482, 10, -4 },
{ 33582, 10, -4 },
{ 33466, 10, -4 },
{ 858, 10, -4 },
{ -10482, 10, -4 },
{ -20482, 10, -4 },
{ -20482, 10, -4 },
{ -20482, 10, -4 },
{ -29142, 10, -4 },
{ 28018, 10, -4 },
{ 1418, 10, -4 },
{ -527, 10, -4 },
{ -619, 10, -4 },
{ 29267, 10, -4 },
{ 29267, 10, -4 },
{ 25344, 10, -4 },
{ 18441, 10, -4 },
{ 18665, 10, -4 },
{ 25563, 10, -4 },
{ 3473, 10, -4 },
{ 10371, 10, -4 },
{ -482, 10, -4 },
{ -6682, 10, -4 },
{ -482, 10, -4 },
{ -11308, 10, -4 },
{ -4405, 10, -4 },
{ 30544, 10, -4 },
{ 38987, 10, -4 },
{ 3662, 10, -3 },
{ 36628, 10, -4 },
{ 388, 10, -2 },
{ 30304, 10, -4 },
{ 3958, 10, -4 },
{ -4512, 10, -4 },
{ -2242, 10, -4 },
{ -4656, 10, -4 },
{ -11559, 10, -4 },
{ 14887, 10, -4 },
{ -26682, 10, -4 },
{ -20482, 10, -4 },
{ -14282, 10, -4 },
{ -15113, 10, -4 },
{ -33582, 10, -4 },
{ -29142, 10, -4 },
{ -34512, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
3,
4,
5,
7,
19
},
aid2 {
13,
23,
14,
1,
2
}
}
}
}
}
},
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 { 429, 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 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 '00000371F07830000000000000000000000000000000000000003060
00000000000000C00000001A00000800000F448080000200000002008000204200000000002000
0008000000000800040200000000400004800000100180E0F40F8000000000000000C000060000
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,4aS,8aS)-1-[(3R)-3-hydroxy-3-methyl-pent-4-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,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5
,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-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,4aS,8aS)-
1-[(3R)-3-hydroxy-3-methylpent-4-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,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5
,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-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,4aS,8aS)-2,5,5,8a-tetramethyl-1-[(3R)-3-methyl-3-ox
idanyl-pent-4-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-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,4aS,8aS)-1-[(3R)-3-hydroxy-3-methyl-pent-4-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/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3
)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XVULBTBTFGYVRC-HHUCQEJWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 49, 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 "308.271530387"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H36O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "308.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)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@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(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 { 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 "308.271530387"
}
},
count {
heavy-atom 22,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}