PC-Compounds ::= {
{
id {
id cid 130681
},
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,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82
},
element {
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
28,
29,
30,
31,
31,
31,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
44
},
aid2 {
12,
18,
15,
27,
17,
28,
16,
65,
19,
29,
20,
30,
22,
66,
27,
28,
29,
30,
13,
15,
16,
17,
20,
23,
15,
18,
19,
45,
46,
21,
24,
19,
47,
25,
26,
48,
22,
49,
22,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
31,
32,
34,
33,
67,
68,
69,
35,
36,
70,
71,
72,
37,
38,
39,
73,
40,
74,
41,
75,
42,
76,
43,
77,
43,
78,
44,
79,
44,
80,
81,
82
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 1,
top 13,
bottom 15,
below 16,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 17,
bottom 20,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 15,
top 19,
bottom 18,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 12,
bottom 14,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 12,
bottom 21,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 13,
bottom 19,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 5,
top 17,
bottom 14,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 6,
top 13,
bottom 22,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 7,
top 20,
bottom 21,
below 52,
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,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82
},
conformers {
{
x {
{ 59608, 10, -4 },
{ 55372, 10, -4 },
{ 57785, 10, -4 },
{ 37855, 10, -4 },
{ 75941, 10, -4 },
{ 43361, 10, -4 },
{ 25419, 10, -4 },
{ 377, 10, -2 },
{ 74718, 10, -4 },
{ 89347, 10, -4 },
{ 26046, 10, -4 },
{ 51868, 10, -4 },
{ 51993, 10, -4 },
{ 73835, 10, -4 },
{ 62082, 10, -4 },
{ 42863, 10, -4 },
{ 59888, 10, -4 },
{ 69384, 10, -4 },
{ 69609, 10, -4 },
{ 43121, 10, -4 },
{ 33867, 10, -4 },
{ 33997, 10, -4 },
{ 52118, 10, -4 },
{ 47855, 10, -4 },
{ 69708, 10, -4 },
{ 7899, 10, -3 },
{ 45596, 10, -4 },
{ 652, 10, -2 },
{ 8581, 10, -3 },
{ 34823, 10, -4 },
{ 42529, 10, -4 },
{ 63096, 10, -4 },
{ 35064, 10, -4 },
{ 92142, 10, -4 },
{ 53578, 10, -4 },
{ 70511, 10, -4 },
{ 88605, 10, -4 },
{ 102011, 10, -4 },
{ 51474, 10, -4 },
{ 68407, 10, -4 },
{ 94937, 10, -4 },
{ 108343, 10, -4 },
{ 58889, 10, -4 },
{ 104806, 10, -4 },
{ 82145, 10, -4 },
{ 64885, 10, -4 },
{ 64327, 10, -4 },
{ 75761, 10, -4 },
{ 37821, 10, -4 },
{ 27772, 10, -4 },
{ 31704, 10, -4 },
{ 3411, 10, -3 },
{ 58317, 10, -4 },
{ 52195, 10, -4 },
{ 45918, 10, -4 },
{ 42483, 10, -4 },
{ 5095, 10, -3 },
{ 53227, 10, -4 },
{ 63512, 10, -4 },
{ 69909, 10, -4 },
{ 75905, 10, -4 },
{ 77266, 10, -4 },
{ 84946, 10, -4 },
{ 80714, 10, -4 },
{ 31655, 10, -4 },
{ 2, 10, 0 },
{ 36628, 10, -4 },
{ 40628, 10, -4 },
{ 4843, 10, -3 },
{ 41262, 10, -4 },
{ 35213, 10, -4 },
{ 28866, 10, -4 },
{ 48981, 10, -4 },
{ 76412, 10, -4 },
{ 82486, 10, -4 },
{ 104204, 10, -4 },
{ 45573, 10, -4 },
{ 73004, 10, -4 },
{ 92744, 10, -4 },
{ 114461, 10, -4 },
{ 57585, 10, -4 },
{ 108731, 10, -4 }
},
y {
{ -30196, 10, -4 },
{ -10508, 10, -4 },
{ 2048, 10, -4 },
{ -37754, 10, -4 },
{ -2334, 10, -4 },
{ 159, 10, -3 },
{ -8292, 10, -4 },
{ -6474, 10, -4 },
{ 5692, 10, -4 },
{ -13302, 10, -4 },
{ 2006, 10, -4 },
{ -23864, 10, -4 },
{ -13865, 10, -4 },
{ -19137, 10, -4 },
{ -17922, 10, -4 },
{ -29099, 10, -4 },
{ -7728, 10, -4 },
{ -28092, 10, -4 },
{ -10074, 10, -4 },
{ -8407, 10, -4 },
{ -23848, 10, -4 },
{ -13432, 10, -4 },
{ -3866, 10, -4 },
{ -37764, 10, -4 },
{ -38087, 10, -4 },
{ -30873, 10, -4 },
{ -12611, 10, -4 },
{ 8758, 10, -4 },
{ -3948, 10, -4 },
{ 6797, 10, -4 },
{ -22129, 10, -4 },
{ 18535, 10, -4 },
{ 16794, 10, -4 },
{ 3792, 10, -4 },
{ 21601, 10, -4 },
{ 25244, 10, -4 },
{ 13146, 10, -4 },
{ 2178, 10, -4 },
{ 31377, 10, -4 },
{ 35021, 10, -4 },
{ 20886, 10, -4 },
{ 9918, 10, -4 },
{ 38087, 10, -4 },
{ 19272, 10, -4 },
{ -1735, 10, -3 },
{ -12392, 10, -4 },
{ -3399, 10, -4 },
{ -10845, 10, -4 },
{ -5189, 10, -4 },
{ -22711, 10, -4 },
{ -29658, 10, -4 },
{ -7233, 10, -4 },
{ -3943, 10, -4 },
{ 2334, 10, -4 },
{ -3788, 10, -4 },
{ -40859, 10, -4 },
{ -43136, 10, -4 },
{ -34668, 10, -4 },
{ -38288, 10, -4 },
{ -44284, 10, -4 },
{ -37886, 10, -4 },
{ -36828, 10, -4 },
{ -32596, 10, -4 },
{ -24917, 10, -4 },
{ -37749, 10, -4 },
{ -11304, 10, -4 },
{ -20228, 10, -4 },
{ -28031, 10, -4 },
{ -2403, 10, -3 },
{ 16645, 10, -4 },
{ 22992, 10, -4 },
{ 16943, 10, -4 },
{ 17441, 10, -4 },
{ 23343, 10, -4 },
{ 14146, 10, -4 },
{ -3621, 10, -4 },
{ 33278, 10, -4 },
{ 39181, 10, -4 },
{ 26685, 10, -4 },
{ 8918, 10, -4 },
{ 44148, 10, -4 },
{ 24071, 10, -4 }
},
style {
annotation {
wavy,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
14,
16,
17,
19,
20,
22,
32,
32,
34,
34,
35,
36,
37,
38,
39,
40,
41,
42
},
aid2 {
15,
23,
45,
4,
3,
5,
6,
7,
35,
36,
37,
38,
39,
40,
41,
42,
43,
43,
44,
44
}
}
}
}
}
},
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 { 114, 10, 1 }
},
{
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 11
},
{
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 10
},
{
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 '00000371F07C3C000000000000000000000000000001200000003060
C1800480000000C14000001A00000800000F54A09802320880000600880220D208000200002400
000888010008C809363280351882710025C0010BA987C8E8FC8F8000000000000000C200061000
308000000000000000'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 "[(2R,4R,5S,6R,7S,8R,9R,12R)-5,12-diacetoxy-7-benzoyloxy-2,
4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl]
benzoate"
},
{
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 "benzoic acid
[(2R,4R,5S,6R,7S,8R,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,4-dihydroxy-2,6,1
0,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-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 "[(2R,4R,5S,6R,7S,8R<
/I>,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,4-dihydroxy-2,6,10,1
0-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate"
},
{
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 "[(2R,4R,5S,6R,7S,8R,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-
2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl]
benzoate"
},
{
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 "[(2R,4R,5S,6R,7S,8R,9R,12R)-5,12-diacetyloxy-2,6,10,10-tet
ramethyl-2,4-bis(oxidanyl)-7-(phenylcarbonyloxy)-11-oxatricyclo[7.2.1.01,6]dod
ecan-8-yl] benzoate"
},
{
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 "benzoic acid
[(2R,4R,5S,6R,7S,8R,9R,12R)-5,12-diacetoxy-7-benzoyloxy-2,4-dihydroxy-2,6,10,
10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-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/C33H38O11/c1-18(34)40-25-22(36)17-31(5,39)33-26(4
1-19(2)35)23(30(3,4)44-33)24(42-28(37)20-13-9-7-10-14-20)27(32(25,33)6)43-29(3
8)21-15-11-8-12-16-21/h7-16,22-27,36,39H,17H2,1-6H3/t22-,23-,24-,25-,26-,27-,3
1-,32-,33?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FOIOSVGAFMLLDU-QGCFOTDLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 33, 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 "610.24141202"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C33H38O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "610.6"
},
{
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)OC1C(CC(C23C1(C(C(C(C2OC(=O)C)C(O3)(C)C)OC(=O)C4=CC=
CC=C4)OC(=O)C5=CC=CC=C5)C)(C)O)O"
},
{
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]1[C@@H](C[C@@](C23[C@]1([C@@H]([C@@H]([C@H]([
C@H]2OC(=O)C)C(O3)(C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C)(C)O)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 { 155, 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 "610.24141202"
}
},
count {
heavy-atom 44,
atom-chiral 9,
atom-chiral-def 8,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}