PC-Compounds ::= {
{
id {
id cid 5316348
},
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,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92
},
element {
o,
o,
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
11,
12,
13,
14,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
35,
36,
37,
38,
38,
38,
39,
39,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48
},
aid2 {
18,
24,
16,
34,
17,
35,
19,
36,
20,
71,
21,
37,
25,
72,
29,
40,
34,
35,
36,
37,
40,
15,
16,
17,
49,
19,
21,
27,
18,
24,
20,
50,
22,
51,
22,
52,
23,
28,
25,
53,
54,
55,
26,
31,
32,
56,
57,
26,
58,
30,
59,
60,
61,
29,
62,
63,
30,
64,
33,
65,
66,
67,
68,
69,
70,
73,
74,
75,
38,
39,
41,
42,
76,
77,
78,
44,
45,
43,
79,
80,
81,
82,
83,
84,
85,
86,
87,
46,
88,
47,
89,
48,
90,
48,
91,
92
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 15,
top 16,
bottom 17,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 19,
bottom 21,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 18,
bottom 14,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 14,
bottom 20,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 16,
bottom 22,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 4,
top 22,
bottom 15,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 5,
top 23,
bottom 17,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 6,
top 15,
bottom 25,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 7,
top 21,
bottom 26,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 8,
top 28,
bottom 30,
below 64,
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,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92
},
conformers {
{
x {
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{ 75413, 10, -4 },
{ 82292, 10, -4 },
{ 37197, 10, -4 },
{ 87056, 10, -4 },
{ 40925, 10, -4 },
{ 47681, 10, -4 },
{ 8811, 10, -3 },
{ 88273, 10, -4 },
{ 96481, 10, -4 },
{ 30384, 10, -4 },
{ 40925, 10, -4 },
{ 75863, 10, -4 },
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{ 54752, 10, -4 },
{ 63991, 10, -4 },
{ 45513, 10, -4 },
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{ 2, 10, 0 },
{ 25925, 10, -4 },
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{ 119865, 10, -4 },
{ 113019, 10, -4 }
},
y {
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{ -2295, 10, -3 },
{ -14426, 10, -4 },
{ -1248, 10, -3 },
{ -961, 10, -4 },
{ -961, 10, -4 },
{ 15348, 10, -4 },
{ 23158, 10, -4 },
{ -34553, 10, -4 },
{ -4492, 10, -4 },
{ -28404, 10, -4 },
{ 16359, 10, -4 },
{ 35406, 10, -4 },
{ -14027, 10, -4 },
{ -102, 10, -2 },
{ -24332, 10, -4 },
{ -102, 10, -2 },
{ -30737, 10, -4 },
{ -16413, 10, -4 },
{ -961, 10, -4 },
{ -961, 10, -4 },
{ -2675, 10, -3 },
{ 8277, 10, -4 },
{ -32588, 10, -4 },
{ 8277, 10, -4 },
{ 12104, 10, -4 },
{ -6373, 10, -4 },
{ 6456, 10, -4 },
{ 16087, 10, -4 },
{ 18836, 10, -4 },
{ 19386, 10, -4 },
{ 11254, 10, -4 },
{ 28573, 10, -4 },
{ -32464, 10, -4 },
{ -13556, 10, -4 },
{ -18475, 10, -4 },
{ 7699, 10, -4 },
{ -39889, 10, -4 },
{ -21746, 10, -4 },
{ 32818, 10, -4 },
{ -14542, 10, -4 },
{ 7699, 10, -4 },
{ 39889, 10, -4 },
{ -3081, 10, -3 },
{ -20874, 10, -4 },
{ -39001, 10, -4 },
{ -29065, 10, -4 },
{ -38128, 10, -4 },
{ -1728, 10, -3 },
{ -7953, 10, -4 },
{ -37489, 10, -4 },
{ -2014, 10, -3 },
{ 4194, 10, -4 },
{ -26448, 10, -4 },
{ -328, 10, -2 },
{ -37472, 10, -4 },
{ -28763, 10, -4 },
{ 14358, 10, -4 },
{ -645, 10, -4 },
{ -4001, 10, -4 },
{ -12101, 10, -4 },
{ 1514, 10, -4 },
{ 9226, 10, -4 },
{ 14531, 10, -4 },
{ 17781, 10, -4 },
{ 25374, 10, -4 },
{ 2099, 10, -3 },
{ 5265, 10, -4 },
{ 12859, 10, -4 },
{ 17243, 10, -4 },
{ 4408, 10, -4 },
{ 21337, 10, -4 },
{ 29984, 10, -4 },
{ 34611, 10, -4 },
{ 27163, 10, -4 },
{ -35735, 10, -4 },
{ -44492, 10, -4 },
{ -44042, 10, -4 },
{ -8841, 10, -4 },
{ -12103, 10, -4 },
{ -20242, 10, -4 },
{ 13899, 10, -4 },
{ 7699, 10, -4 },
{ 1499, 10, -4 },
{ 35505, 10, -4 },
{ 44273, 10, -4 },
{ 44273, 10, -4 },
{ -3135, 10, -3 },
{ -15255, 10, -4 },
{ -4462, 10, -3 },
{ -28524, 10, -4 },
{ -43207, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
15,
16,
17,
18,
19,
20,
21,
25,
29,
39,
39,
44,
45,
46,
47
},
aid2 {
49,
27,
2,
3,
51,
4,
5,
6,
7,
8,
44,
45,
46,
47,
48,
48
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 138, 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 "2021.05.07"
},
value ival 13
},
{
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 11
},
{
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 '00000371F07C3C000000000000000000000000004800000000003060
800000001A2000810000001A00000800000F54A09802320880000600880220D208000200002400
000888010008C809363280351882710025C0010BB987C8E8FC8F80000000000000004200061000
308000000000000000'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 "[(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-4,9,11,15-tetraacetox
y-1,12-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]hep
tadec-13-en-2-yl] benzoate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "benzoic acid
[(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-4,9,11,15-tetraacetyloxy-1,12-dihydroxy-
10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-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 "[(1S,2S,3R,4S,7R,9S<
/I>,10S,11S,12R,15S)-4,9,11,15-tetraacetyloxy-1,12
-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate"
},
{
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 "[(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-4,9,11,15-tetraacetyl
oxy-1,12-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]h
eptadec-13-en-2-yl] benzoate"
},
{
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 "[(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-4,9,11,15-tetraacetyl
oxy-10,14,17,17-tetramethyl-1,12-bis(oxidanyl)-6-oxatetracyclo[11.3.1.03,10.04
,7]heptadec-13-en-2-yl] benzoate"
},
{
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 "benzoic acid
[(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-4,9,11,15-tetraacetoxy-1,12-dihydroxy-10
,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-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/C35H44O13/c1-17-23(44-18(2)36)15-35(42)30(47-31(4
1)22-12-10-9-11-13-22)28-33(8,29(46-20(4)38)27(40)26(17)32(35,6)7)24(45-19(3)3
7)14-25-34(28,16-43-25)48-21(5)39/h9-13,23-25,27-30,40,42H,14-16H2,1-8H3/t23-,
24-,25+,27+,28-,29+,30-,33+,34-,35+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HSGNPIWQFGGNCN-CJTCDIRMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 17, 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 "672.27819145"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C35H44O13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "672.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C5=CC
=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C2[C@H]([C@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([
C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)
C)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 181, 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 "672.27819145"
}
},
count {
heavy-atom 48,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}