PC-Compounds ::= {
{
id {
id cid 68873
},
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
},
element {
o,
o,
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,
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,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
25,
25,
26,
26,
26
},
aid2 {
9,
24,
24,
27,
5,
7,
8,
28,
6,
10,
29,
9,
10,
30,
9,
14,
20,
11,
12,
31,
18,
32,
33,
13,
15,
34,
16,
17,
35,
15,
19,
36,
17,
37,
38,
39,
40,
19,
21,
23,
41,
42,
22,
43,
44,
25,
45,
46,
47,
26,
48,
49,
24,
50,
51,
52,
53,
54,
27,
55,
27,
56,
57
},
order {
single,
single,
double,
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,
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
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 8,
bottom 7,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 6,
bottom 10,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 9,
bottom 10,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 9,
bottom 14,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 12,
bottom 11,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 6,
bottom 7,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 15,
bottom 13,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 16,
bottom 17,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 11,
top 15,
bottom 19,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 12,
top 21,
bottom 19,
below 23,
parity counterclockwise,
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
},
conformers {
{
x {
{ 42876, 10, -4 },
{ 45664, 10, -4 },
{ 85977, 10, -4 },
{ 39786, 10, -4 },
{ 29786, 10, -4 },
{ 26696, 10, -4 },
{ 42876, 10, -4 },
{ 46636, 10, -4 },
{ 34786, 10, -4 },
{ 2, 10, 0 },
{ 43046, 10, -4 },
{ 56841, 10, -4 },
{ 5018, 10, -3 },
{ 53031, 10, -4 },
{ 3953, 10, -3 },
{ 64163, 10, -4 },
{ 6006, 10, -3 },
{ 26696, 10, -4 },
{ 6081, 10, -3 },
{ 49033, 10, -4 },
{ 7518, 10, -3 },
{ 29786, 10, -4 },
{ 67253, 10, -4 },
{ 39786, 10, -4 },
{ 68242, 10, -4 },
{ 82807, 10, -4 },
{ 79315, 10, -4 },
{ 36269, 10, -4 },
{ 28899, 10, -4 },
{ 21009, 10, -4 },
{ 52226, 10, -4 },
{ 17678, 10, -4 },
{ 14742, 10, -4 },
{ 35014, 10, -4 },
{ 65148, 10, -4 },
{ 51852, 10, -4 },
{ 50634, 10, -4 },
{ 58254, 10, -4 },
{ 39651, 10, -4 },
{ 33404, 10, -4 },
{ 63852, 10, -4 },
{ 65542, 10, -4 },
{ 23596, 10, -4 },
{ 21032, 10, -4 },
{ 44148, 10, -4 },
{ 5285, 10, -3 },
{ 53919, 10, -4 },
{ 72784, 10, -4 },
{ 80404, 10, -4 },
{ 23722, 10, -4 },
{ 30434, 10, -4 },
{ 61357, 10, -4 },
{ 69169, 10, -4 },
{ 7315, 10, -3 },
{ 66258, 10, -4 },
{ 86599, 10, -4 },
{ 88289, 10, -4 }
},
y {
{ -20729, 10, -4 },
{ -3833, 10, -3 },
{ 3833, 10, -3 },
{ 537, 10, -4 },
{ 537, 10, -4 },
{ -8974, 10, -4 },
{ -8974, 10, -4 },
{ 8384, 10, -4 },
{ -14852, 10, -4 },
{ -1541, 10, -4 },
{ 18623, 10, -4 },
{ 6297, 10, -4 },
{ 26797, 10, -4 },
{ -11296, 10, -4 },
{ 28892, 10, -4 },
{ 14304, 10, -4 },
{ -3609, 10, -4 },
{ -20729, 10, -4 },
{ 24623, 10, -4 },
{ -16854, 10, -4 },
{ 11784, 10, -4 },
{ -3024, 10, -3 },
{ 4794, 10, -4 },
{ -3024, 10, -3 },
{ 33137, 10, -4 },
{ 20124, 10, -4 },
{ 30873, 10, -4 },
{ 8275, 10, -4 },
{ 899, 10, -3 },
{ -15291, 10, -4 },
{ 14788, 10, -4 },
{ 4208, 10, -4 },
{ -4827, 10, -4 },
{ 1584, 10, -3 },
{ 4498, 10, -4 },
{ 35131, 10, -4 },
{ -17014, 10, -4 },
{ -14635, 10, -4 },
{ 35091, 10, -4 },
{ 27935, 10, -4 },
{ -8514, 10, -4 },
{ -713, 10, -4 },
{ -1536, 10, -3 },
{ -23251, 10, -4 },
{ -20671, 10, -4 },
{ -21739, 10, -4 },
{ -13037, 10, -4 },
{ 6066, 10, -4 },
{ 8445, 10, -4 },
{ -31529, 10, -4 },
{ -36406, 10, -4 },
{ 2878, 10, -4 },
{ -1103, 10, -4 },
{ 6709, 10, -4 },
{ 39011, 10, -4 },
{ 15219, 10, -4 },
{ 23021, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
4,
5,
6,
7,
8,
9,
11,
12,
13,
16
},
aid2 {
28,
29,
30,
20,
31,
1,
34,
35,
36,
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 { 828, 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 3
},
{
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 0
},
{
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 0
},
{
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 '00000371E07830000000000000000000000018300001A20000003060
C1000600000060C00000001A00000000000F448080000208000004008802A0D208000000002000
000008010000480000120001000200000480000801038AC8F08F80000000000000008000060000
30000180000C000000'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,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro
[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5
'-tetrahydrofuran]-2',7-dione"
},
{
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,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro
[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2
',7-dione"
},
{
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,4R,10R,11S,14
S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyc
lo[9.8.0.02,4.05,10.014,19.016,18]
nonadec-5-ene-15,5'-oxolane]-2',7-dione"
},
{
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,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro
[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2
',7-dione"
},
{
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,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro
[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2
',7-dione"
},
{
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,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro
[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5
'-tetrahydrofuran]-2',7-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-1
6(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,1
0-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "METQSPRSQINEEU-HXCATZOESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 35, 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 "366.21949481"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H30O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "366.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC(=O)C=C1C3CC3C4C2CCC5(C4C6CC6C57CCC(=O)O7)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@]12CCC(=O)C=C1[C@@H]3C[C@@H]3[C@@H]4[C@@H]2CC[C@]5([C@
H]4[C@@H]6C[C@@H]6[C@@]57CCC(=O)O7)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 { 434, 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 "366.21949481"
}
},
count {
heavy-atom 27,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}