PC-Compounds ::= {
{
id {
id cid 2999413
},
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
},
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
20,
20,
21,
22,
23
},
aid2 {
6,
45,
14,
19,
19,
21,
48,
22,
49,
7,
8,
24,
9,
25,
26,
10,
27,
28,
11,
29,
30,
12,
31,
32,
13,
33,
34,
14,
35,
36,
15,
37,
38,
17,
39,
16,
40,
41,
18,
20,
42,
43,
44,
19,
21,
22,
46,
23,
23,
47
},
order {
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 1,
top 8,
bottom 7,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 17,
bottom 12,
below 39,
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
},
conformers {
{
x {
{ 77748, 10, -4 },
{ 34446, 10, -4 },
{ 51767, 10, -4 },
{ 25405, 10, -4 },
{ 42986, 10, -4 },
{ 69088, 10, -4 },
{ 69088, 10, -4 },
{ 60427, 10, -4 },
{ 77748, 10, -4 },
{ 51767, 10, -4 },
{ 77748, 10, -4 },
{ 43107, 10, -4 },
{ 69088, 10, -4 },
{ 34446, 10, -4 },
{ 60427, 10, -4 },
{ 51767, 10, -4 },
{ 25786, 10, -4 },
{ 43107, 10, -4 },
{ 43107, 10, -4 },
{ 51928, 10, -4 },
{ 34007, 10, -4 },
{ 42947, 10, -4 },
{ 33926, 10, -4 },
{ 69088, 10, -4 },
{ 62982, 10, -4 },
{ 66967, 10, -4 },
{ 64412, 10, -4 },
{ 56442, 10, -4 },
{ 83854, 10, -4 },
{ 79868, 10, -4 },
{ 47782, 10, -4 },
{ 55752, 10, -4 },
{ 79868, 10, -4 },
{ 83854, 10, -4 },
{ 47092, 10, -4 },
{ 39121, 10, -4 },
{ 65102, 10, -4 },
{ 73073, 10, -4 },
{ 29077, 10, -4 },
{ 64412, 10, -4 },
{ 56442, 10, -4 },
{ 28886, 10, -4 },
{ 20417, 10, -4 },
{ 22686, 10, -4 },
{ 77748, 10, -4 },
{ 57332, 10, -4 },
{ 28545, 10, -4 },
{ 2, 10, 0 },
{ 37628, 10, -4 }
},
y {
{ 28807, 10, -4 },
{ 13807, 10, -4 },
{ 13807, 10, -4 },
{ -1162, 10, -4 },
{ -31886, 10, -4 },
{ 23807, 10, -4 },
{ 13807, 10, -4 },
{ 28807, 10, -4 },
{ 8807, 10, -4 },
{ 23807, 10, -4 },
{ -1193, 10, -4 },
{ 28807, 10, -4 },
{ -6193, 10, -4 },
{ 23807, 10, -4 },
{ -1193, 10, -4 },
{ -6193, 10, -4 },
{ 28807, 10, -4 },
{ -1193, 10, -4 },
{ 8807, 10, -4 },
{ -16608, 10, -4 },
{ -6262, 10, -4 },
{ -21886, 10, -4 },
{ -16678, 10, -4 },
{ 30007, 10, -4 },
{ 14883, 10, -4 },
{ 7981, 10, -4 },
{ 33556, 10, -4 },
{ 33556, 10, -4 },
{ 773, 10, -3 },
{ 14633, 10, -4 },
{ 19057, 10, -4 },
{ 19057, 10, -4 },
{ -7019, 10, -4 },
{ -117, 10, -4 },
{ 33556, 10, -4 },
{ 33556, 10, -4 },
{ -10943, 10, -4 },
{ -10943, 10, -4 },
{ 20707, 10, -4 },
{ 3556, 10, -4 },
{ 3556, 10, -4 },
{ 34176, 10, -4 },
{ 31907, 10, -4 },
{ 23437, 10, -4 },
{ 35007, 10, -4 },
{ -19646, 10, -4 },
{ -19757, 10, -4 },
{ -42, 10, -2 },
{ -35007, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
14,
16,
16,
18,
20,
21,
22
},
aid2 {
1,
17,
18,
20,
21,
22,
23,
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 { 372, 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 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
00000000000000010000001A00000800000C14A09802320E80000600880220D208000200002420
000088010608C808373682351A82714025E01508B90788ECFCCEA0000108001800004000021000
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,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]oc
tadeca-1(14),15,17-trien-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 "(4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]oc
tadeca-1(14),15,17-trien-2-one"
},
{
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,8R)-8,16,18-trihydroxy-4-methyl-3-oxabic
yclo[12.4.0]octadeca-1(14),15,17-trien-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 "(4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]oc
tadeca-1(14),15,17-trien-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 "(4S,8R)-4-methyl-8,16,18-tris(oxidanyl)-3-oxabicyclo[12.4.
0]octadeca-1(14),15,17-trien-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 "(4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]oc
tadeca-1(14),15,17-trien-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/C18H26O5/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/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DWTTZBARDOXEAM-GXTWGEPZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 43, 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 "322.17802393"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H26O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "322.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCCC(CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)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@H]1CCC[C@@H](CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)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 "322.17802393"
}
},
count {
heavy-atom 23,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}