PC-Compounds ::= {
{
id {
id cid 303610
},
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,
59,
60
},
element {
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
23,
24,
24,
24,
25,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
15,
22,
19,
26,
22,
25,
26,
7,
9,
13,
17,
8,
16,
29,
10,
11,
30,
12,
14,
31,
15,
20,
32,
12,
33,
34,
35,
36,
18,
37,
38,
19,
39,
40,
21,
24,
22,
41,
42,
43,
44,
45,
19,
46,
47,
48,
23,
49,
50,
23,
25,
51,
52,
53,
54,
27,
28,
55,
56,
57,
58,
59,
60
},
order {
single,
single,
single,
single,
double,
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,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 9,
bottom 13,
below 17,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 8,
bottom 16,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 10,
bottom 11,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 12,
bottom 14,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 15,
bottom 20,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 10,
bottom 21,
below 24,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 14,
bottom 18,
below 48,
parity any,
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,
59,
60
},
conformers {
{
x {
{ 86261, 10, -4 },
{ 37277, 10, -4 },
{ 71922, 10, -4 },
{ 102688, 10, -4 },
{ 27575, 10, -4 },
{ 63555, 10, -4 },
{ 72251, 10, -4 },
{ 81261, 10, -4 },
{ 64254, 10, -4 },
{ 90271, 10, -4 },
{ 82199, 10, -4 },
{ 73638, 10, -4 },
{ 53891, 10, -4 },
{ 55336, 10, -4 },
{ 92496, 10, -4 },
{ 70026, 10, -4 },
{ 62885, 10, -4 },
{ 44834, 10, -4 },
{ 45561, 10, -4 },
{ 98817, 10, -4 },
{ 102399, 10, -4 },
{ 76261, 10, -4 },
{ 106298, 10, -4 },
{ 94721, 10, -4 },
{ 107543, 10, -4 },
{ 28284, 10, -4 },
{ 117541, 10, -4 },
{ 2, 10, 0 },
{ 77098, 10, -4 },
{ 86654, 10, -4 },
{ 64741, 10, -4 },
{ 95968, 10, -4 },
{ 84807, 10, -4 },
{ 88188, 10, -4 },
{ 70032, 10, -4 },
{ 7799, 10, -3 },
{ 57613, 10, -4 },
{ 49643, 10, -4 },
{ 5173, 10, -3 },
{ 59688, 10, -4 },
{ 6616, 10, -3 },
{ 6444, 10, -3 },
{ 69071, 10, -4 },
{ 62469, 10, -4 },
{ 56699, 10, -4 },
{ 42356, 10, -4 },
{ 3881, 10, -3 },
{ 39991, 10, -4 },
{ 95109, 10, -4 },
{ 103368, 10, -4 },
{ 112342, 10, -4 },
{ 100766, 10, -4 },
{ 96101, 10, -4 },
{ 88676, 10, -4 },
{ 117438, 10, -4 },
{ 12374, 10, -3 },
{ 117645, 10, -4 },
{ 16527, 10, -4 },
{ 14864, 10, -4 },
{ 23473, 10, -4 }
},
y {
{ 15816, 10, -4 },
{ -24953, 10, -4 },
{ 24826, 10, -4 },
{ 26181, 10, -4 },
{ -10605, 10, -4 },
{ -7486, 10, -4 },
{ -1752, 10, -4 },
{ -609, 10, -3 },
{ -17879, 10, -4 },
{ -1752, 10, -4 },
{ -16464, 10, -4 },
{ -22398, 10, -4 },
{ -2553, 10, -4 },
{ -2406, 10, -3 },
{ 7998, 10, -4 },
{ 7998, 10, -4 },
{ 2492, 10, -4 },
{ -8527, 10, -4 },
{ -19352, 10, -4 },
{ -6828, 10, -4 },
{ 8863, 10, -4 },
{ 15816, 10, -4 },
{ -281, 10, -4 },
{ 17747, 10, -4 },
{ 17439, 10, -4 },
{ -2058, 10, -3 },
{ 17272, 10, -4 },
{ -26181, 10, -4 },
{ 2114, 10, -4 },
{ -9149, 10, -4 },
{ -2406, 10, -3 },
{ 693, 10, -4 },
{ -22089, 10, -4 },
{ -14857, 10, -4 },
{ -27442, 10, -4 },
{ -26814, 10, -4 },
{ 2405, 10, -4 },
{ 1962, 10, -4 },
{ -29103, 10, -4 },
{ -28476, 10, -4 },
{ 12845, 10, -4 },
{ 5308, 10, -4 },
{ 2907, 10, -4 },
{ 8678, 10, -4 },
{ 2076, 10, -4 },
{ -2843, 10, -4 },
{ -9995, 10, -4 },
{ -1663, 10, -3 },
{ -11796, 10, -4 },
{ -11039, 10, -4 },
{ -1661, 10, -4 },
{ 16367, 10, -4 },
{ 23792, 10, -4 },
{ 19127, 10, -4 },
{ 11073, 10, -4 },
{ 17168, 10, -4 },
{ 23471, 10, -4 },
{ -21045, 10, -4 },
{ -29654, 10, -4 },
{ -31317, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy
},
aid1 {
6,
7,
8,
9,
10,
15,
19
},
aid2 {
17,
16,
11,
12,
20,
24,
2
}
}
}
}
}
},
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 { 739, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 '00000371F07838000000000000000000000000000001000000003060
00000480000000C00000001A00000000000F54A080020208000004008802A0D208000000002000
0000080100004800041600200002100004A00008218388C8F08F8000000000000000C000060000
200000000000000000'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 "(5-acetyl-6,11-dimethyl-8-oxo-7-oxatetracyclo[8.8.0.02,6.0
11,16]octadec-4-en-14-yl) acetate"
},
{
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 "acetic acid
(5-acetyl-6,11-dimethyl-8-oxo-7-oxatetracyclo[8.8.0.02,6.011,16]octadec-4-en-
14-yl) ester"
},
{
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 "(5-acetyl-6,11-dimethyl-8-oxo-7-oxatetracyclo[8.8.0.0
2,6.011,16]octadec-4-en-14-yl) acetate"
},
{
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 "(5-acetyl-6,11-dimethyl-8-oxo-7-oxatetracyclo[8.8.0.02,6.0
11,16]octadec-4-en-14-yl) acetate"
},
{
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 "(5-ethanoyl-6,11-dimethyl-8-oxidanylidene-7-oxatetracyclo[
8.8.0.02,6.011,16]octadec-4-en-14-yl) ethanoate"
},
{
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 "acetic acid
(5-acetyl-8-keto-6,11-dimethyl-7-oxatetracyclo[8.8.0.02,6.011,16]octadec-4-en
-14-yl) ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H32O5/c1-13(24)18-7-8-19-17-6-5-15-11-16(27-14
(2)25)9-10-22(15,3)20(17)12-21(26)28-23(18,19)4/h7,15-17,19-20H,5-6,8-12H2,1-4
H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RZDJJWQUCPCDTP-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 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 "388.22497412"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H32O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "388.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)C1=CCC2C1(OC(=O)CC3C2CCC4C3(CCC(C4)OC(=O)C)C)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(=O)C1=CCC2C1(OC(=O)CC3C2CCC4C3(CCC(C4)OC(=O)C)C)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 { 697, 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 "388.22497412"
}
},
count {
heavy-atom 28,
atom-chiral 7,
atom-chiral-def 0,
atom-chiral-undef 7,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}