PC-Compounds ::= {
{
id {
id cid 7061097
},
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
},
element {
o,
o,
o,
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,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25
},
aid2 {
7,
18,
15,
56,
20,
59,
24,
60,
25,
61,
7,
8,
11,
17,
10,
13,
9,
12,
26,
15,
20,
21,
14,
22,
27,
16,
28,
29,
14,
30,
31,
19,
32,
33,
34,
35,
16,
36,
37,
38,
39,
40,
41,
19,
23,
24,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
25,
52,
53,
54,
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,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 11,
bottom 8,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 1,
top 6,
bottom 10,
below 13,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 12,
bottom 9,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 15,
bottom 20,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 14,
bottom 22,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 16,
bottom 9,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 19,
bottom 23,
below 24,
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
},
conformers {
{
x {
{ 68773, 10, -4 },
{ 25381, 10, -4 },
{ 43283, 10, -4 },
{ 82624, 10, -4 },
{ 74343, 10, -4 },
{ 52022, 10, -4 },
{ 60682, 10, -4 },
{ 52022, 10, -4 },
{ 43083, 10, -4 },
{ 69343, 10, -4 },
{ 43083, 10, -4 },
{ 60682, 10, -4 },
{ 52592, 10, -4 },
{ 69343, 10, -4 },
{ 34022, 10, -4 },
{ 34022, 10, -4 },
{ 47024, 10, -4 },
{ 65682, 10, -4 },
{ 55682, 10, -4 },
{ 38183, 10, -4 },
{ 48183, 10, -4 },
{ 78003, 10, -4 },
{ 65682, 10, -4 },
{ 75193, 10, -4 },
{ 74343, 10, -4 },
{ 52088, 10, -4 },
{ 69343, 10, -4 },
{ 39147, 10, -4 },
{ 47129, 10, -4 },
{ 64668, 10, -4 },
{ 56697, 10, -4 },
{ 49492, 10, -4 },
{ 46928, 10, -4 },
{ 75449, 10, -4 },
{ 71463, 10, -4 },
{ 28647, 10, -4 },
{ 27914, 10, -4 },
{ 31932, 10, -4 },
{ 41654, 10, -4 },
{ 43924, 10, -4 },
{ 52394, 10, -4 },
{ 49618, 10, -4 },
{ 56331, 10, -4 },
{ 3348, 10, -3 },
{ 33388, 10, -4 },
{ 53516, 10, -4 },
{ 51344, 10, -4 },
{ 4285, 10, -3 },
{ 74903, 10, -4 },
{ 83372, 10, -4 },
{ 81103, 10, -4 },
{ 59577, 10, -4 },
{ 63562, 10, -4 },
{ 72282, 10, -4 },
{ 80079, 10, -4 },
{ 2, 10, 0 },
{ 80449, 10, -4 },
{ 76463, 10, -4 },
{ 40245, 10, -4 },
{ 88521, 10, -4 },
{ 79712, 10, -4 }
},
y {
{ -5669, 10, -4 },
{ 2045, 10, -3 },
{ 37875, 10, -4 },
{ -11578, 10, -4 },
{ -4018, 10, -3 },
{ 5209, 10, -4 },
{ 209, 10, -4 },
{ 15209, 10, -4 },
{ 20555, 10, -4 },
{ 5209, 10, -4 },
{ -138, 10, -4 },
{ 20209, 10, -4 },
{ -5669, 10, -4 },
{ 15209, 10, -4 },
{ 15417, 10, -4 },
{ 5001, 10, -4 },
{ -3452, 10, -4 },
{ -1518, 10, -3 },
{ -1518, 10, -3 },
{ 29273, 10, -4 },
{ 29157, 10, -4 },
{ 209, 10, -4 },
{ -2518, 10, -3 },
{ -1827, 10, -3 },
{ -3018, 10, -3 },
{ 23709, 10, -4 },
{ -991, 10, -4 },
{ -4928, 10, -4 },
{ -4836, 10, -4 },
{ 24958, 10, -4 },
{ 24958, 10, -4 },
{ -3, 10, -2 },
{ -8191, 10, -4 },
{ 14132, 10, -4 },
{ 21035, 10, -4 },
{ 12327, 10, -4 },
{ 6062, 10, -4 },
{ -836, 10, -4 },
{ -353, 10, -4 },
{ -8822, 10, -4 },
{ -6551, 10, -4 },
{ -16469, 10, -4 },
{ -21346, 10, -4 },
{ 33313, 10, -4 },
{ 25343, 10, -4 },
{ 25995, 10, -4 },
{ 3449, 10, -3 },
{ 32319, 10, -4 },
{ -5161, 10, -4 },
{ -2891, 10, -4 },
{ 5578, 10, -4 },
{ -24103, 10, -4 },
{ -31006, 10, -4 },
{ -23744, 10, -4 },
{ -22087, 10, -4 },
{ 17371, 10, -4 },
{ -31256, 10, -4 },
{ -24354, 10, -4 },
{ 4328, 10, -3 },
{ -13494, 10, -4 },
{ -4328, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
6,
7,
8,
9,
10,
15,
18
},
aid2 {
17,
1,
26,
21,
22,
2,
24
}
}
}
}
}
},
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 { 499, 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 5
},
{
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 4
},
{
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 '00000371F07838000000000000000000000000000001200000003060
00000000000000C00000001A00000800000F54A080020200000006000000000000000000000000
00000000000000011002000000024000050000030001C0E0FC0F8000000000000000C000060000
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,2S,4aS,5R,5'S,6R,8aS)-5'-(2-hydroxyethyl)-1,5
'-bis(hydroxymethyl)-1,4a,6-trimethyl-spiro[decalin-5,2'-tetrahydrofuran]-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,2S,4aS,5R,5'S,6R,8aS)-5'-(2-hydroxyethyl)-1,5
'-bis(hydroxymethyl)-1,4a,6-trimethyl-2-spiro[3,4,6,7,8,8a-hexahydro-2H-naphth
alene-5,2'-oxolane]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,2S,4aS,5R,5'S,6R,8aS)-5'-(2-hydroxyethyl)-1,5'-bis(hyd
roxymethyl)-1,4a,6-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-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,2S,4aS,5R,5'S,6R,8aS)-5'-(2-hydroxyethyl)-1,5
'-bis(hydroxymethyl)-1,4a,6-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthale
ne-5,2'-oxolane]-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,2S,4aS,5R,5'S,6R,8aS)-5'-(2-hydroxyethyl)-1,5
'-bis(hydroxymethyl)-1,4a,6-trimethyl-spiro[3,4,6,7,8,8a-hexahydro-2H-naphthal
ene-5,2'-oxolane]-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,2S,4aS,5R,5'S,6R,8aS)-5
'-(2-hydroxyethyl)-1,4a,6-trimethyl-1,5'-dimethylol-spiro[decalin-5,2
'-tetrahydrofuran]-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/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,
3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14-,15+,16+,17
+,18+,19+,20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XYPPDQHBNJURHU-IPOQXWOTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 21, 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 "356.25627424"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H36O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "356.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCC2C(C13CCC(O3)(CCO)CO)(CCC(C2(C)CO)O)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@@H]1CC[C@@H]2[C@@]([C@@]13CC[C@](O3)(CCO)CO)(CC[C@@H](
[C@@]2(C)CO)O)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 { 902, 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 "356.25627424"
}
},
count {
heavy-atom 25,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}