PC-Compounds ::= {
{
id {
id cid 11975375
},
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,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
6,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
10,
15,
12,
14,
19,
22,
16,
17,
49,
21,
28,
23,
9,
13,
15,
16,
10,
11,
31,
12,
32,
17,
18,
33,
14,
34,
20,
21,
35,
16,
36,
24,
37,
19,
38,
20,
23,
22,
39,
40,
25,
26,
23,
41,
27,
42,
43,
44,
45,
46,
47,
48,
29,
30,
50,
51,
52,
53,
54,
55,
56,
57,
58
},
order {
single,
single,
single,
single,
single,
single,
double,
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,
double,
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
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 15,
bottom 13,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 10,
bottom 11,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 12,
bottom 9,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 18,
bottom 17,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 10,
bottom 14,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 8,
top 21,
bottom 20,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 12,
bottom 16,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 8,
bottom 24,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 5,
top 19,
bottom 11,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 17,
bottom 22,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 19,
bottom 23,
below 41,
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 {
{ 51216, 10, -4 },
{ 39688, 10, -4 },
{ 94301, 10, -4 },
{ 30294, 10, -4 },
{ 75186, 10, -4 },
{ 30755, 10, -4 },
{ 75506, 10, -4 },
{ 4835, 10, -3 },
{ 57011, 10, -4 },
{ 57011, 10, -4 },
{ 6611, 10, -3 },
{ 4835, 10, -3 },
{ 4819, 10, -3 },
{ 3969, 10, -3 },
{ 47216, 10, -4 },
{ 3969, 10, -3 },
{ 75379, 10, -4 },
{ 66191, 10, -4 },
{ 84858, 10, -4 },
{ 5717, 10, -3 },
{ 39472, 10, -4 },
{ 84941, 10, -4 },
{ 75545, 10, -4 },
{ 39024, 10, -4 },
{ 44372, 10, -4 },
{ 34573, 10, -4 },
{ 29063, 10, -4 },
{ 30639, 10, -4 },
{ 24836, 10, -4 },
{ 2, 10, 0 },
{ 64372, 10, -4 },
{ 6126, 10, -3 },
{ 73536, 10, -4 },
{ 5372, 10, -3 },
{ 48108, 10, -4 },
{ 3349, 10, -3 },
{ 42645, 10, -4 },
{ 69945, 10, -4 },
{ 87895, 10, -4 },
{ 57146, 10, -4 },
{ 88061, 10, -4 },
{ 41145, 10, -4 },
{ 38967, 10, -4 },
{ 47409, 10, -4 },
{ 49777, 10, -4 },
{ 39978, 10, -4 },
{ 31535, 10, -4 },
{ 29168, 10, -4 },
{ 80495, 10, -4 },
{ 2444, 10, -3 },
{ 30567, 10, -4 },
{ 36839, 10, -4 },
{ 19218, 10, -4 },
{ 22216, 10, -4 },
{ 30455, 10, -4 },
{ 2262, 10, -3 },
{ 14381, 10, -4 },
{ 1738, 10, -3 }
},
y {
{ 15569, 10, -4 },
{ 27609, 10, -4 },
{ -2455, 10, -4 },
{ 11026, 10, -4 },
{ 18175, 10, -4 },
{ -1761, 10, -3 },
{ -23377, 10, -4 },
{ 2605, 10, -4 },
{ 7605, 10, -4 },
{ 17604, 10, -4 },
{ 2536, 10, -4 },
{ 22604, 10, -4 },
{ -7811, 10, -4 },
{ 17604, 10, -4 },
{ 864, 10, -3 },
{ 7605, 10, -4 },
{ 8177, 10, -4 },
{ -788, 10, -3 },
{ 2897, 10, -4 },
{ -13088, 10, -4 },
{ -1271, 10, -3 },
{ -7952, 10, -4 },
{ -13377, 10, -4 },
{ 2905, 10, -4 },
{ -21428, 10, -4 },
{ -3993, 10, -4 },
{ 2033, 10, -4 },
{ -27609, 10, -4 },
{ -7029, 10, -4 },
{ 626, 10, -3 },
{ 11854, 10, -4 },
{ 24966, 10, -4 },
{ -16, 10, -2 },
{ 25704, 10, -4 },
{ -1631, 10, -3 },
{ 17605, 10, -4 },
{ 12829, 10, -4 },
{ 11162, 10, -4 },
{ 8303, 10, -4 },
{ -19288, 10, -4 },
{ -1331, 10, -3 },
{ -2921, 10, -4 },
{ -24465, 10, -4 },
{ -26832, 10, -4 },
{ -1839, 10, -3 },
{ -955, 10, -4 },
{ 1412, 10, -4 },
{ -703, 10, -3 },
{ 21378, 10, -4 },
{ -27537, 10, -4 },
{ -33808, 10, -4 },
{ -27681, 10, -4 },
{ -4408, 10, -4 },
{ -12648, 10, -4 },
{ -965, 10, -3 },
{ 11879, 10, -4 },
{ 888, 10, -3 },
{ 64, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
8,
9,
10,
11,
12,
13,
14,
15,
17,
19,
22
},
aid2 {
16,
31,
32,
33,
2,
35,
2,
24,
5,
3,
3
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 915, 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 "2021.05.07"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E07838000000000000000000000012240001200000003060
80000489000040800000001A00000800000F54A080020200000006008802A05200020000002000
0000080140004801141600210402500005E0000B2183CAECFCCF80000000000000004000021000
308000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,2S,6S,8S,9R,10S,11S,12R,13S,15S,17R)-9-hydroxy-2-(1-me
thoxy-1-methyl-ethyl)-17-(2-methylprop-1-enyl)-7,14,18-trioxahexacyclo[10.4.2.
01,11.04,10.06,8.013,15]octadec-3-ene-5,16-dione"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,2S,6S,8S,9R,10S,11S,12R,13S,15S,17R)-9-hydroxy-2-(2-me
thoxypropan-2-yl)-17-(2-methylprop-1-enyl)-7,14,18-trioxahexacyclo[10.4.2.01,1
1.04,10.06,8.013,15]octadec-3-ene-5,16-dione"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,2S,6S,8S,9R,10S<
/I>,11S,12R,13S,15S,17R)-9-hydroxy-2-(2-met
hoxypropan-2-yl)-17-(2-methylprop-1-enyl)-7,14,18-trioxahexacyclo[10.4.2.01,11.04,10.06,8.013,15]octadec-3-ene-5
,16-dione"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,2S,6S,8S,9R,10S,11S,12R,13S,15S,17R)-9-hydroxy-2-(2-me
thoxypropan-2-yl)-17-(2-methylprop-1-enyl)-7,14,18-trioxahexacyclo[10.4.2.01,1
1.04,10.06,8.013,15]octadec-3-ene-5,16-dione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,2S,6S,8S,9R,10S,11S,12R,13S,15S,17R)-2-(2-methoxypropa
n-2-yl)-17-(2-methylprop-1-enyl)-9-oxidanyl-7,14,18-trioxahexacyclo[10.4.2.01,
11.04,10.06,8.013,15]octadec-3-ene-5,16-dione"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,2S,6S,8S,9R,10S,11S,12R,13S,15S,17R)-9-hydroxy-2-(1-me
thoxy-1-methyl-ethyl)-17-(2-methylprop-1-enyl)-7,14,18-trioxahexacyclo[10.4.2.
01,11.04,10.06,8.013,15]octadec-3-ene-5,16-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H28O7/c1-8(2)6-11-23-10(22(3,4)27-5)7-9-12(15(
25)18-17(29-18)14(9)24)13(23)16(28-11)19-20(30-19)21(23)26/h6-7,10-13,15-20,25
H,1-5H3/t10-,11-,12-,13-,15-,16-,17-,18+,19+,20+,23+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PFZFRWWDGXFULQ-NHFKQXEKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 5, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "416.18350323"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H28O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "416.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=CC1C23C(C=C4C(C2C(O1)C5C(C3=O)O5)C(C6C(C4=O)O6)O)C(C)(
C)OC)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=C[C@@H]1[C@@]23[C@H](C=C4[C@H]([C@@H]2[C@@H](O1)[C@H]5
[C@@H](C3=O)O5)[C@H]([C@H]6[C@@H](C4=O)O6)O)C(C)(C)OC)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 979, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "416.18350323"
}
},
count {
heavy-atom 30,
atom-chiral 11,
atom-chiral-def 11,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}