PC-Compounds ::= {
{
id {
id cid 73604002
},
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,
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,
2,
3,
3,
4,
5,
6,
7,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
19,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
28,
28,
28
},
aid2 {
12,
52,
14,
53,
17,
27,
18,
19,
27,
9,
10,
15,
21,
9,
12,
14,
19,
18,
29,
11,
13,
30,
17,
24,
25,
13,
31,
32,
33,
16,
34,
20,
35,
36,
22,
23,
37,
20,
38,
22,
23,
39,
40,
41,
42,
43,
44,
45,
26,
46,
47,
48,
49,
50,
51,
54,
55,
28,
56,
57,
58
},
order {
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 9,
top 10,
bottom 15,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 9,
top 12,
bottom 14,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 8,
bottom 18,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 11,
bottom 13,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 8,
bottom 13,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 8,
bottom 16,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 14,
top 22,
bottom 23,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 20,
bottom 11,
below 38,
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,
57,
58
},
conformers {
{
x {
{ 91468, 10, -4 },
{ 7543, 10, -3 },
{ 3732, 10, -3 },
{ 62718, 10, -4 },
{ 99168, 10, -4 },
{ 28643, 10, -4 },
{ 64753, 10, -4 },
{ 82513, 10, -4 },
{ 73828, 10, -4 },
{ 64725, 10, -4 },
{ 55398, 10, -4 },
{ 82726, 10, -4 },
{ 73772, 10, -4 },
{ 82268, 10, -4 },
{ 55457, 10, -4 },
{ 89029, 10, -4 },
{ 45975, 10, -4 },
{ 72288, 10, -4 },
{ 91804, 10, -4 },
{ 46005, 10, -4 },
{ 61359, 10, -4 },
{ 79053, 10, -4 },
{ 94703, 10, -4 },
{ 50475, 10, -4 },
{ 60475, 10, -4 },
{ 104584, 10, -4 },
{ 28655, 10, -4 },
{ 2, 10, 0 },
{ 66446, 10, -4 },
{ 648, 10, -2 },
{ 82816, 10, -4 },
{ 69822, 10, -4 },
{ 77805, 10, -4 },
{ 76526, 10, -4 },
{ 59516, 10, -4 },
{ 51534, 10, -4 },
{ 91494, 10, -4 },
{ 40608, 10, -4 },
{ 4393, 10, -3 },
{ 39893, 10, -4 },
{ 67191, 10, -4 },
{ 59254, 10, -4 },
{ 55527, 10, -4 },
{ 80851, 10, -4 },
{ 73669, 10, -4 },
{ 45079, 10, -4 },
{ 47423, 10, -4 },
{ 55872, 10, -4 },
{ 55133, 10, -4 },
{ 63622, 10, -4 },
{ 65816, 10, -4 },
{ 9157, 10, -3 },
{ 7204, 10, -3 },
{ 108474, 10, -4 },
{ 10682, 10, -3 },
{ 16894, 10, -4 },
{ 14634, 10, -4 },
{ 23106, 10, -4 }
},
y {
{ -16578, 10, -4 },
{ 17802, 10, -4 },
{ -17057, 10, -4 },
{ 16429, 10, -4 },
{ -4374, 10, -4 },
{ -2067, 10, -4 },
{ -1465, 10, -4 },
{ -1308, 10, -4 },
{ 3648, 10, -4 },
{ -11882, 10, -4 },
{ -17425, 10, -4 },
{ -11722, 10, -4 },
{ -17045, 10, -4 },
{ 10505, 10, -4 },
{ 4129, 10, -4 },
{ 20196, 10, -4 },
{ -12047, 10, -4 },
{ 13529, 10, -4 },
{ 2391, 10, -4 },
{ -1197, 10, -4 },
{ 7941, 10, -4 },
{ 20894, 10, -4 },
{ 11962, 10, -4 },
{ -2613, 10, -3 },
{ -26041, 10, -4 },
{ 13502, 10, -4 },
{ -12067, 10, -4 },
{ -17077, 10, -4 },
{ 7862, 10, -4 },
{ -20381, 10, -4 },
{ -17922, 10, -4 },
{ -21824, 10, -4 },
{ -21754, 10, -4 },
{ 8166, 10, -4 },
{ 8816, 10, -4 },
{ 893, 10, -3 },
{ 28331, 10, -4 },
{ -8943, 10, -4 },
{ 4645, 10, -4 },
{ -2242, 10, -4 },
{ 10046, 10, -4 },
{ 13773, 10, -4 },
{ 5836, 10, -4 },
{ 26827, 10, -4 },
{ 23967, 10, -4 },
{ -23077, 10, -4 },
{ -31526, 10, -4 },
{ -29182, 10, -4 },
{ -29188, 10, -4 },
{ -31383, 10, -4 },
{ -22894, 10, -4 },
{ -22778, 10, -4 },
{ 22993, 10, -4 },
{ 8673, 10, -4 },
{ 19284, 10, -4 },
{ -11711, 10, -4 },
{ -20183, 10, -4 },
{ -22443, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
7,
8,
9,
10,
12,
14,
16,
17
},
aid2 {
21,
19,
29,
30,
1,
2,
37,
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 { 784, 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 6
},
{
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 2
},
{
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 2
},
{
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 '00000371E07838000000000000000000000000000001800000003060
C0000600000000C00000001A00000800000F14A08002020800000600880280D208000000002000
0000000100004800101600010002400005E0000000818BEAFCAF8000000000000000C000060000
300001000004000000'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 "[(1R,2R,4S,6S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimeth
yl-14-methylene-11,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 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
[(1R,2R,4S,6S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylene-11,
15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 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 "[(1R,2R,4S,6S,9R,10S
,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidene-11,1
5-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]
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 "[(1R,2R,4S,6S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimeth
yl-14-methylidene-11,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]
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 "[(1R,2R,4S,6S,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylide
ne-2,16-bis(oxidanyl)-11,15-bis(oxidanylidene)-6-tetracyclo[11.2.1.01,10.04,9]
hexadecanyl] 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
[(1R,2R,4S,6S,9R,10S,13S,16R)-2,16-dihydroxy-11,15-diketo-5,5,9-trimethyl-14-
methylene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 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/C22H30O6/c1-10-12-8-13(24)17-21(5)7-6-16(28-11(2)
23)20(3,4)14(21)9-15(25)22(17,18(10)26)19(12)27/h12,14-17,19,25,27H,1,6-9H2,2-
5H3/t12-,14+,15+,16-,17-,19+,21+,22+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZYRIUKQNLGDHPD-INPHCPQNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 12, 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 "390.20423867"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H30O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "390.5"
},
{
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)OC1CCC2(C(C1(C)C)CC(C34C2C(=O)CC(C3O)C(=C)C4=O)O)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)O[C@H]1CC[C@@]2([C@@H](C1(C)C)C[C@H]([C@]34[C@H]2C(=
O)C[C@H]([C@H]3O)C(=C)C4=O)O)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 { 101, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "390.20423867"
}
},
count {
heavy-atom 28,
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
}
}
}