PC-Compounds ::= {
{
id {
id cid 5281576
},
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
},
element {
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
10,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
19,
20,
21,
21,
22,
23
},
aid2 {
8,
18,
11,
18,
20,
44,
22,
45,
7,
8,
24,
25,
9,
26,
27,
13,
28,
11,
29,
30,
11,
12,
31,
32,
14,
33,
34,
35,
36,
37,
16,
38,
39,
17,
18,
20,
19,
40,
19,
21,
41,
23,
22,
42,
23,
43
},
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,
double,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 13,
bottom 6,
below 28,
parity counterclockwise,
type tetrahedral
},
planar {
left 16,
ltop 14,
lbottom 40,
right 19,
rtop 41,
rbottom 17,
parity opposite,
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
},
conformers {
{
x {
{ 34446, 10, -4 },
{ 77748, 10, -4 },
{ 51767, 10, -4 },
{ 25405, 10, -4 },
{ 42986, 10, -4 },
{ 43107, 10, -4 },
{ 51767, 10, -4 },
{ 34446, 10, -4 },
{ 60427, 10, -4 },
{ 69088, 10, -4 },
{ 69088, 10, -4 },
{ 77748, 10, -4 },
{ 25786, 10, -4 },
{ 77748, 10, -4 },
{ 43107, 10, -4 },
{ 69088, 10, -4 },
{ 51767, 10, -4 },
{ 43107, 10, -4 },
{ 60427, 10, -4 },
{ 34007, 10, -4 },
{ 51928, 10, -4 },
{ 42947, 10, -4 },
{ 33926, 10, -4 },
{ 47092, 10, -4 },
{ 39121, 10, -4 },
{ 47782, 10, -4 },
{ 55752, 10, -4 },
{ 29077, 10, -4 },
{ 64412, 10, -4 },
{ 56442, 10, -4 },
{ 62982, 10, -4 },
{ 66967, 10, -4 },
{ 83854, 10, -4 },
{ 79868, 10, -4 },
{ 28886, 10, -4 },
{ 20417, 10, -4 },
{ 22686, 10, -4 },
{ 79868, 10, -4 },
{ 83854, 10, -4 },
{ 69088, 10, -4 },
{ 60427, 10, -4 },
{ 57332, 10, -4 },
{ 28545, 10, -4 },
{ 2, 10, 0 },
{ 37628, 10, -4 }
},
y {
{ 16907, 10, -4 },
{ 31907, 10, -4 },
{ 16907, 10, -4 },
{ 1938, 10, -4 },
{ -28786, 10, -4 },
{ 31907, 10, -4 },
{ 26907, 10, -4 },
{ 26907, 10, -4 },
{ 31907, 10, -4 },
{ 16907, 10, -4 },
{ 26907, 10, -4 },
{ 11907, 10, -4 },
{ 31907, 10, -4 },
{ 1907, 10, -4 },
{ 1907, 10, -4 },
{ -3093, 10, -4 },
{ -3093, 10, -4 },
{ 11907, 10, -4 },
{ 1907, 10, -4 },
{ -3162, 10, -4 },
{ -13509, 10, -4 },
{ -18786, 10, -4 },
{ -13578, 10, -4 },
{ 36656, 10, -4 },
{ 36656, 10, -4 },
{ 22157, 10, -4 },
{ 22157, 10, -4 },
{ 23807, 10, -4 },
{ 36656, 10, -4 },
{ 36656, 10, -4 },
{ 17983, 10, -4 },
{ 1108, 10, -3 },
{ 1083, 10, -3 },
{ 17733, 10, -4 },
{ 37276, 10, -4 },
{ 35007, 10, -4 },
{ 26537, 10, -4 },
{ -3919, 10, -4 },
{ 2983, 10, -4 },
{ -9293, 10, -4 },
{ 8107, 10, -4 },
{ -16546, 10, -4 },
{ -16657, 10, -4 },
{ -11, 10, -2 },
{ -31907, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
15,
15,
17,
20,
21,
22
},
aid2 {
13,
17,
20,
21,
23,
22,
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 { 445, 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 2
},
{
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 '00000371E07838000000000000000000000000000000000000003000
00000000000000010000001A00000800000C14A09802320E800006008802A0D208000200002420
000888010608C808273682351A82714025E01508B90788ECBCCEA0000108001800004000021000
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 "(4S,12E)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octa
deca-1(14),12,15,17-tetraene-2,8-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 "(4S,12E)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octa
deca-1(14),12,15,17-tetraene-2,8-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 "(4S,12E)-16,18-dihydroxy-4-methyl-3-oxabicyc
lo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-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 "(4S,12E)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octa
deca-1(14),12,15,17-tetraene-2,8-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 "(4S,12E)-4-methyl-16,18-bis(oxidanyl)-3-oxabicyclo[12.4.0]
octadeca-1(14),12,15,17-tetraene-2,8-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 "(4S,12E)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octa
deca-1(14),12,15,17-tetraene-2,8-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/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)
11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MBMQEIFVQACCCH-QBODLPLBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 36, 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 "318.14672380"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H22O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "318.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1"
},
{
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]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1"
},
{
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 { 838, 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 "318.14672380"
}
},
count {
heavy-atom 23,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 111
}
}
}