PC-Compounds ::= {
{
id {
id cid 170819
},
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
},
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,
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,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24
},
aid2 {
12,
26,
25,
26,
5,
6,
7,
27,
8,
10,
28,
9,
16,
29,
11,
14,
30,
10,
13,
31,
12,
15,
19,
32,
33,
13,
18,
21,
17,
20,
22,
15,
34,
35,
36,
37,
17,
38,
39,
40,
41,
23,
42,
43,
44,
45,
46,
24,
47,
48,
49,
50,
51,
25,
52,
25,
53,
54,
26,
55,
56
},
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,
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
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 6,
bottom 7,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 8,
bottom 10,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 9,
bottom 16,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 11,
bottom 14,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 13,
bottom 10,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 12,
bottom 15,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 18,
bottom 13,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 17,
bottom 9,
below 20,
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
},
conformers {
{
x {
{ 53843, 10, -4 },
{ 46107, 10, -4 },
{ 67585, 10, -4 },
{ 37326, 10, -4 },
{ 28665, 10, -4 },
{ 37165, 10, -4 },
{ 45986, 10, -4 },
{ 28665, 10, -4 },
{ 46145, 10, -4 },
{ 2, 10, 0 },
{ 45986, 10, -4 },
{ 43888, 10, -4 },
{ 37326, 10, -4 },
{ 55086, 10, -4 },
{ 55166, 10, -4 },
{ 29435, 10, -4 },
{ 33582, 10, -4 },
{ 55086, 10, -4 },
{ 5598, 10, -3 },
{ 41717, 10, -4 },
{ 54646, 10, -4 },
{ 37165, 10, -4 },
{ 55166, 10, -4 },
{ 5033, 10, -3 },
{ 46145, 10, -4 },
{ 57824, 10, -4 },
{ 29932, 10, -4 },
{ 24416, 10, -4 },
{ 29436, 10, -4 },
{ 53314, 10, -4 },
{ 24416, 10, -4 },
{ 16015, 10, -4 },
{ 16015, 10, -4 },
{ 61202, 10, -4 },
{ 57131, 10, -4 },
{ 57302, 10, -4 },
{ 61266, 10, -4 },
{ 25819, 10, -4 },
{ 24046, 10, -4 },
{ 27671, 10, -4 },
{ 34822, 10, -4 },
{ 57131, 10, -4 },
{ 61202, 10, -4 },
{ 54856, 10, -4 },
{ 62077, 10, -4 },
{ 57104, 10, -4 },
{ 35839, 10, -4 },
{ 39142, 10, -4 },
{ 51546, 10, -4 },
{ 60016, 10, -4 },
{ 57746, 10, -4 },
{ 3176, 10, -3 },
{ 61266, 10, -4 },
{ 57302, 10, -4 },
{ 46638, 10, -4 },
{ 54898, 10, -4 }
},
y {
{ -27373, 10, -4 },
{ 43167, 10, -4 },
{ -38717, 10, -4 },
{ -2526, 10, -4 },
{ 2474, 10, -4 },
{ -12941, 10, -4 },
{ 2474, 10, -4 },
{ 12474, 10, -4 },
{ -18218, 10, -4 },
{ 7474, 10, -4 },
{ 12474, 10, -4 },
{ -28324, 10, -4 },
{ 17474, 10, -4 },
{ -2594, 10, -4 },
{ -1301, 10, -3 },
{ -1983, 10, -3 },
{ -29318, 10, -4 },
{ 17543, 10, -4 },
{ -20031, 10, -4 },
{ -38085, 10, -4 },
{ 7474, 10, -4 },
{ 27889, 10, -4 },
{ 27959, 10, -4 },
{ -43167, 10, -4 },
{ 33167, 10, -4 },
{ -36546, 10, -4 },
{ -6719, 10, -4 },
{ -4887, 10, -4 },
{ -9404, 10, -4 },
{ 6781, 10, -4 },
{ 19836, 10, -4 },
{ 12224, 10, -4 },
{ 2725, 10, -4 },
{ -3608, 10, -4 },
{ 3259, 10, -4 },
{ -18831, 10, -4 },
{ -11902, 10, -4 },
{ -14793, 10, -4 },
{ -22896, 10, -4 },
{ -3119, 10, -3 },
{ -35393, 10, -4 },
{ 1169, 10, -3 },
{ 18557, 10, -4 },
{ -26128, 10, -4 },
{ -21154, 10, -4 },
{ -13933, 10, -4 },
{ -36114, 10, -4 },
{ -43725, 10, -4 },
{ 2105, 10, -4 },
{ 4374, 10, -4 },
{ 12844, 10, -4 },
{ 30927, 10, -4 },
{ 26851, 10, -4 },
{ 33779, 10, -4 },
{ -48148, 10, -4 },
{ -47359, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
4,
5,
6,
7,
8,
9,
11,
12
},
aid2 {
27,
28,
29,
30,
31,
19,
21,
1
}
}
}
}
}
},
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 { 753, 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 '00000371E07830000000000000000000000018000001A20000003060
80000600000060C00000001A00000000000F448080000208000004008802A0D208000000002000
000008010000480000120001000200000480000801038AC8F08F80000000000000008000040000
20000180000C000000'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,4S,10R,11S,14S,15R,18S)-10,14-dimethylspiro[pentacy
clo[9.7.0.02,4.05,10.014,18]octadec-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 "(1'R,2'S,4'S,5R,10'R,11'S,14'S,18'S)-10',14
'-dimethylspiro[oxolane-5,15
'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-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 "(1'R,2'S,4'S,5R
,10'R,11'S,14'S,18'S)-10'
,14'-dimethylspiro[oxolane-5,15'-pentacyclo[9.7.0.02,4.0<
SUP>5,10.014,18]octadec-5-ene]-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 "(1'R,2'S,4'S,5R,10'R,11'S,14'S,18'S)-10',14
'-dimethylspiro[oxolane-5,15
'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-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 "(1'R,2'S,4'S,5R,10'R,11'S,14'S,18'S)-10',14
'-dimethylspiro[oxolane-5,15
'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-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,2S,4S,10R,11S,14S,15R,18S)-10,14-dimethylspiro[pentacy
clo[9.7.0.02,4.05,10.014,18]octadec-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/C23H30O3/c1-21-7-3-13(24)11-18(21)14-12-15(14)20-
16(21)4-8-22(2)17(20)5-9-23(22)10-6-19(25)26-23/h11,14-17,20H,3-10,12H2,1-2H3/
t14-,15+,16-,17-,20+,21+,22-,23+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RRHHMFQGHCFGMH-LAPLKBAYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 28, 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 "354.21949481"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H30O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "354.5"
},
{
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(C4CCC56CCC(=O)O6)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]
4CC[C@@]56CCC(=O)O6)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 "354.21949481"
}
},
count {
heavy-atom 26,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}