PC-Compounds ::= {
{
id {
id cid 312145
},
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
},
element {
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
7,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
16,
16,
16,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
24,
24,
24,
25,
25,
26,
26,
28,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
15,
29,
21,
27,
23,
28,
17,
22,
26,
31,
27,
29,
10,
12,
17,
19,
14,
16,
32,
13,
14,
15,
15,
33,
34,
20,
21,
24,
22,
35,
18,
36,
37,
18,
38,
39,
40,
41,
42,
23,
25,
26,
43,
23,
44,
45,
46,
27,
28,
47,
48,
49,
30,
50,
51,
52,
53,
54,
55
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 17,
bottom 12,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 16,
bottom 14,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 11,
top 21,
bottom 20,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 11,
bottom 12,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 13,
bottom 26,
below 43,
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
},
conformers {
{
x {
{ 37319, 10, -4 },
{ 45841, 10, -4 },
{ 78521, 10, -4 },
{ 50498, 10, -4 },
{ 81002, 10, -4 },
{ 28602, 10, -4 },
{ 549, 10, -2 },
{ 28486, 10, -4 },
{ 54862, 10, -4 },
{ 63842, 10, -4 },
{ 55021, 10, -4 },
{ 45841, 10, -4 },
{ 55021, 10, -4 },
{ 63682, 10, -4 },
{ 45921, 10, -4 },
{ 71572, 10, -4 },
{ 57119, 10, -4 },
{ 67426, 10, -4 },
{ 4624, 10, -3 },
{ 63682, 10, -4 },
{ 45921, 10, -4 },
{ 72342, 10, -4 },
{ 72342, 10, -4 },
{ 46361, 10, -4 },
{ 63842, 10, -4 },
{ 37319, 10, -4 },
{ 54862, 10, -4 },
{ 73722, 10, -4 },
{ 28602, 10, -4 },
{ 2, 10, 0 },
{ 28486, 10, -4 },
{ 71571, 10, -4 },
{ 43705, 10, -4 },
{ 39741, 10, -4 },
{ 40522, 10, -4 },
{ 75188, 10, -4 },
{ 76961, 10, -4 },
{ 73336, 10, -4 },
{ 66185, 10, -4 },
{ 49382, 10, -4 },
{ 40895, 10, -4 },
{ 43099, 10, -4 },
{ 40522, 10, -4 },
{ 49461, 10, -4 },
{ 40992, 10, -4 },
{ 43261, 10, -4 },
{ 41359, 10, -4 },
{ 33389, 10, -4 },
{ 76582, 10, -4 },
{ 16838, 10, -4 },
{ 14667, 10, -4 },
{ 23162, 10, -4 },
{ 22287, 10, -4 },
{ 28414, 10, -4 },
{ 34686, 10, -4 }
},
y {
{ 1169, 10, -4 },
{ -24285, 10, -4 },
{ -16584, 10, -4 },
{ 39492, 10, -4 },
{ 62, 10, -2 },
{ -13668, 10, -4 },
{ -39492, 10, -4 },
{ 16067, 10, -4 },
{ 21893, 10, -4 },
{ 16615, 10, -4 },
{ 12, 10, -2 },
{ 16684, 10, -4 },
{ -88, 10, -2 },
{ 62, 10, -2 },
{ 6268, 10, -4 },
{ 23504, 10, -4 },
{ 31998, 10, -4 },
{ 32992, 10, -4 },
{ 26959, 10, -4 },
{ -138, 10, -2 },
{ -13868, 10, -4 },
{ 12, 10, -2 },
{ -88, 10, -2 },
{ -38, 10, -2 },
{ -24215, 10, -4 },
{ -8769, 10, -4 },
{ -29493, 10, -4 },
{ -25286, 10, -4 },
{ 6068, 10, -4 },
{ 968, 10, -4 },
{ -23668, 10, -4 },
{ 13078, 10, -4 },
{ 22505, 10, -4 },
{ 15576, 10, -4 },
{ 9317, 10, -4 },
{ 18468, 10, -4 },
{ 2657, 10, -3 },
{ 34864, 10, -4 },
{ 39067, 10, -4 },
{ 32304, 10, -4 },
{ 301, 10, -2 },
{ 21614, 10, -4 },
{ -16917, 10, -4 },
{ 1569, 10, -4 },
{ -7, 10, -2 },
{ -9169, 10, -4 },
{ -4066, 10, -4 },
{ -3973, 10, -4 },
{ -30788, 10, -4 },
{ 6302, 10, -4 },
{ -2194, 10, -4 },
{ -4365, 10, -4 },
{ -23596, 10, -4 },
{ -29867, 10, -4 },
{ -23739, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic
},
aid1 {
3,
3,
9,
10,
13,
15,
20,
20,
21,
25
},
aid2 {
23,
28,
19,
32,
24,
1,
23,
25,
26,
28
}
}
}
}
}
},
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 { 921, 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 8
},
{
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 0
},
{
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 4
},
{
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 '00000371E0783C000000000000000000000000000001A20000002440
80000000000048C18000001A00000000000F14A09802220C80000440880288D288020208002420
000088014408C80D27368C341E821960A5E0110AA987CBEEFCEF80000000000000000000000000
000000000008000000'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 "[(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-6,11,16
-trioxo-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),1
4-trien-3-yl] acetate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "acetic acid
[(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxa
pentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] ester"
},
{
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 "[(1R,3R,5S,9R,18S)-18-(
methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.0
2,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-
yl] acetate"
},
{
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 "[(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-6,11,16
-trioxo-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),1
4-trien-3-yl] acetate"
},
{
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 "[(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-6,11,16
-tris(oxidanylidene)-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2
(10),12(19),14-trien-3-yl] ethanoate"
},
{
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 "acetic acid
[(1R,3R,5S,9R,18S)-6,11,16-triketo-18-(methoxymethyl)-1,5-dimethyl-13,17-diox
apentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16
-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9
H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QDLHCMPXEPAAMD-QAIWCSMKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 12, 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 "428.14711772"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H24O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "428.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)OC1CC2(C(CCC2=O)C3=C1C4(C(OC(=O)C5=COC(=C54)C3=O)COC
)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)O[C@@H]1C[C@]2([C@@H](CCC2=O)C3=C1[C@]4([C@H](OC(=O)
C5=COC(=C54)C3=O)COC)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 "2021.10.14"
},
value fval { 109, 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 "428.14711772"
}
},
count {
heavy-atom 31,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}