PC-Compounds ::= {
{
id {
id cid 5318517
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
25,
25
},
aid2 {
11,
47,
17,
51,
24,
25,
23,
55,
24,
7,
9,
10,
14,
8,
12,
26,
11,
17,
18,
16,
19,
27,
13,
28,
29,
13,
30,
15,
31,
32,
33,
34,
35,
36,
37,
16,
38,
39,
20,
40,
41,
42,
43,
44,
21,
45,
46,
48,
49,
22,
50,
23,
24,
25,
52,
53,
54
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 10,
bottom 9,
below 14,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 8,
bottom 12,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 11,
bottom 17,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 16,
bottom 19,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 8,
bottom 13,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 4,
top 22,
bottom 25,
below 52,
parity clockwise,
type tetrahedral
},
planar {
left 21,
ltop 19,
lbottom 50,
right 22,
rtop 23,
rbottom 24,
parity same,
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
},
conformers {
{
x {
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 73482, 10, -4 },
{ 51028, 10, -4 },
{ 86228, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6029, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 6029, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 6935, 10, -3 },
{ 6935, 10, -3 },
{ 3769, 10, -3 },
{ 4769, 10, -3 },
{ 60174, 10, -4 },
{ 77991, 10, -4 },
{ 68776, 10, -4 },
{ 6866, 10, -3 },
{ 60502, 10, -4 },
{ 76682, 10, -4 },
{ 63482, 10, -4 },
{ 51285, 10, -4 },
{ 65629, 10, -4 },
{ 38705, 10, -4 },
{ 46675, 10, -4 },
{ 3403, 10, -3 },
{ 64226, 10, -4 },
{ 56244, 10, -4 },
{ 27924, 10, -4 },
{ 31909, 10, -4 },
{ 4515, 10, -3 },
{ 5135, 10, -3 },
{ 5755, 10, -3 },
{ 75459, 10, -4 },
{ 71441, 10, -4 },
{ 3294, 10, -3 },
{ 3294, 10, -3 },
{ 53059, 10, -4 },
{ 5079, 10, -3 },
{ 4232, 10, -3 },
{ 54081, 10, -4 },
{ 57986, 10, -4 },
{ 2, 10, 0 },
{ 77967, 10, -4 },
{ 83372, 10, -4 },
{ 74181, 10, -4 },
{ 3959, 10, -3 },
{ 56068, 10, -4 },
{ 57404, 10, -4 },
{ 64059, 10, -4 },
{ 46373, 10, -4 }
},
y {
{ 191, 10, -2 },
{ 36421, 10, -4 },
{ -4179, 10, -3 },
{ -28929, 10, -4 },
{ -29336, 10, -4 },
{ 41, 10, -2 },
{ 141, 10, -2 },
{ 191, 10, -2 },
{ -1246, 10, -4 },
{ -9, 10, -2 },
{ 141, 10, -2 },
{ 19447, 10, -4 },
{ 41, 10, -2 },
{ -59, 10, -2 },
{ 14308, 10, -4 },
{ 3892, 10, -4 },
{ 2776, 10, -3 },
{ 2776, 10, -3 },
{ -11246, 10, -4 },
{ -1141, 10, -4 },
{ -16346, 10, -4 },
{ -26345, 10, -4 },
{ -32129, 10, -4 },
{ -32316, 10, -4 },
{ -41674, 10, -4 },
{ 226, 10, -2 },
{ -4398, 10, -4 },
{ -5649, 10, -4 },
{ -5649, 10, -4 },
{ 203, 10, -2 },
{ 24237, 10, -4 },
{ 24145, 10, -4 },
{ 5177, 10, -4 },
{ -1726, 10, -4 },
{ -59, 10, -2 },
{ -121, 10, -2 },
{ -59, 10, -2 },
{ 13247, 10, -4 },
{ 20145, 10, -4 },
{ 31746, 10, -4 },
{ 23775, 10, -4 },
{ 2466, 10, -3 },
{ 3313, 10, -3 },
{ 3086, 10, -3 },
{ -10099, 10, -4 },
{ -17047, 10, -4 },
{ 16, 10, -1 },
{ -7341, 10, -4 },
{ 1938, 10, -4 },
{ -13308, 10, -4 },
{ 4179, 10, -3 },
{ -36462, 10, -4 },
{ -42893, 10, -4 },
{ -47848, 10, -4 },
{ -33024, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
6,
7,
8,
9,
11,
23
},
aid2 {
14,
26,
18,
19,
1,
4
}
}
}
}
}
},
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 { 597, 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 3
},
{
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 3
},
{
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 '00000371E07838000000000000000000000000000001200000003060
00000000000000C00000001A00000800000F14A08002020800000600880220D208000000002000
0000080100004801141600210002500005E0000B318382C0F00F80000000000000004000060000
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 "(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethy
l)-5,8a-dimethyl-2-methylene-decalin-1-yl]ethylidene]-4-hydroxy-tetrahydrofura
n-2-one"
},
{
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 "(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethy
l)-5,8a-dimethyl-2-methylene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylid
ene]-4-hydroxy-2-oxolanone"
},
{
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 "(3E,4S)-3-[2-[(1R,4aS,5
R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-
dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl
]ethylidene]-4-hydroxyoxolan-2-one"
},
{
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 "(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethy
l)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl
idene]-4-hydroxyoxolan-2-one"
},
{
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 "(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-5-(hydroxymethyl)-5,8a-di
methyl-2-methylidene-6-oxidanyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethy
lidene]-4-oxidanyl-oxolan-2-one"
},
{
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 "(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2
-methylene-5-methylol-decalin-1-yl]ethylidene]-4-hydroxy-tetrahydrofuran-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-2
1)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t1
4-,15-,16+,17-,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 "BOJKULTULYSRAS-OTESTREVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 22, 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 "350.20932405"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H30O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "350.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)O"
},
{
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@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\[C@@H](CO
C3=O)O)(C)CO)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 { 87, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "350.20932405"
}
},
count {
heavy-atom 25,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}