PC-Compounds ::= {
{
id {
id cid 9872117
},
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
},
element {
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,
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,
7,
7,
8,
8,
9,
10,
11,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
26,
26,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39
},
aid2 {
14,
20,
12,
31,
15,
32,
16,
61,
17,
62,
21,
25,
66,
26,
67,
31,
32,
12,
13,
15,
40,
14,
20,
17,
21,
24,
18,
41,
16,
42,
19,
22,
18,
43,
44,
45,
23,
28,
29,
46,
47,
25,
26,
48,
49,
25,
27,
50,
51,
52,
53,
27,
54,
30,
55,
56,
57,
58,
59,
60,
63,
64,
65,
33,
34,
68,
69,
70,
35,
36,
37,
71,
38,
72,
39,
73,
39,
74,
75
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
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,
double,
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,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 15,
bottom 13,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 14,
bottom 11,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 11,
top 17,
bottom 21,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 12,
bottom 18,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 11,
bottom 16,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 19,
bottom 15,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 5,
top 13,
bottom 18,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 7,
top 21,
bottom 23,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 8,
top 22,
bottom 27,
below 54,
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
},
conformers {
{
x {
{ 51483, 10, -4 },
{ 63178, 10, -4 },
{ 70057, 10, -4 },
{ 74821, 10, -4 },
{ 24962, 10, -4 },
{ 2869, 10, -3 },
{ 35446, 10, -4 },
{ 75875, 10, -4 },
{ 76038, 10, -4 },
{ 84245, 10, -4 },
{ 51755, 10, -4 },
{ 53274, 10, -4 },
{ 42517, 10, -4 },
{ 45059, 10, -4 },
{ 60994, 10, -4 },
{ 64821, 10, -4 },
{ 34156, 10, -4 },
{ 35436, 10, -4 },
{ 60994, 10, -4 },
{ 59766, 10, -4 },
{ 3869, 10, -3 },
{ 71552, 10, -4 },
{ 51755, 10, -4 },
{ 33278, 10, -4 },
{ 42517, 10, -4 },
{ 68804, 10, -4 },
{ 59172, 10, -4 },
{ 63971, 10, -4 },
{ 72102, 10, -4 },
{ 56897, 10, -4 },
{ 66259, 10, -4 },
{ 80019, 10, -4 },
{ 5956, 10, -3 },
{ 85755, 10, -4 },
{ 8153, 10, -3 },
{ 95717, 10, -4 },
{ 87266, 10, -4 },
{ 101453, 10, -4 },
{ 97228, 10, -4 },
{ 59608, 10, -4 },
{ 39897, 10, -4 },
{ 66773, 10, -4 },
{ 29201, 10, -4 },
{ 29243, 10, -4 },
{ 34078, 10, -4 },
{ 63585, 10, -4 },
{ 64645, 10, -4 },
{ 75297, 10, -4 },
{ 77099, 10, -4 },
{ 3565, 10, -3 },
{ 2755, 10, -3 },
{ 30905, 10, -4 },
{ 43726, 10, -4 },
{ 67248, 10, -4 },
{ 69959, 10, -4 },
{ 65575, 10, -4 },
{ 57982, 10, -4 },
{ 73707, 10, -4 },
{ 78091, 10, -4 },
{ 70498, 10, -4 },
{ 77921, 10, -4 },
{ 2, 10, 0 },
{ 62935, 10, -4 },
{ 55487, 10, -4 },
{ 5086, 10, -3 },
{ 3705, 10, -3 },
{ 7427, 10, -3 },
{ 54957, 10, -4 },
{ 55406, 10, -4 },
{ 64163, 10, -4 },
{ 75353, 10, -4 },
{ 98337, 10, -4 },
{ 84646, 10, -4 },
{ 10763, 10, -3 },
{ 100784, 10, -4 }
},
y {
{ -33675, 10, -4 },
{ -1758, 10, -3 },
{ -9056, 10, -4 },
{ 4409, 10, -4 },
{ -7109, 10, -4 },
{ 4409, 10, -4 },
{ 20719, 10, -4 },
{ 28529, 10, -4 },
{ -29182, 10, -4 },
{ 879, 10, -4 },
{ -8656, 10, -4 },
{ -18961, 10, -4 },
{ -4829, 10, -4 },
{ -25366, 10, -4 },
{ -4829, 10, -4 },
{ 4409, 10, -4 },
{ -11042, 10, -4 },
{ -2138, 10, -3 },
{ 13648, 10, -4 },
{ -27217, 10, -4 },
{ 4409, 10, -4 },
{ 11826, 10, -4 },
{ 17475, 10, -4 },
{ -1003, 10, -4 },
{ 13648, 10, -4 },
{ 21458, 10, -4 },
{ 24206, 10, -4 },
{ 24756, 10, -4 },
{ 16625, 10, -4 },
{ 33944, 10, -4 },
{ -27093, 10, -4 },
{ -8185, 10, -4 },
{ -34518, 10, -4 },
{ -16376, 10, -4 },
{ -25439, 10, -4 },
{ -15503, 10, -4 },
{ -3363, 10, -3 },
{ -23694, 10, -4 },
{ -32758, 10, -4 },
{ -11909, 10, -4 },
{ -32118, 10, -4 },
{ -2582, 10, -4 },
{ -14769, 10, -4 },
{ -21077, 10, -4 },
{ -27429, 10, -4 },
{ -32102, 10, -4 },
{ -23392, 10, -4 },
{ 6885, 10, -4 },
{ 14597, 10, -4 },
{ 4726, 10, -4 },
{ 137, 10, -3 },
{ -6731, 10, -4 },
{ 19729, 10, -4 },
{ 2746, 10, -3 },
{ 23152, 10, -4 },
{ 30745, 10, -4 },
{ 26361, 10, -4 },
{ 10636, 10, -4 },
{ 18229, 10, -4 },
{ 22613, 10, -4 },
{ 9779, 10, -4 },
{ -10826, 10, -4 },
{ 35354, 10, -4 },
{ 39982, 10, -4 },
{ 32534, 10, -4 },
{ 26708, 10, -4 },
{ 34518, 10, -4 },
{ -30365, 10, -4 },
{ -39121, 10, -4 },
{ -38671, 10, -4 },
{ -2598, 10, -3 },
{ -9884, 10, -4 },
{ -39249, 10, -4 },
{ -23154, 10, -4 },
{ -37836, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
13,
14,
15,
16,
17,
25,
26,
34,
34,
35,
36,
37,
38
},
aid2 {
40,
2,
24,
41,
3,
4,
5,
7,
8,
35,
36,
37,
38,
39,
39
}
}
}
}
}
},
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 { 109, 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 10
},
{
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 4
},
{
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 5
},
{
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 '00000371F0783C000000000000000000000000004800000000003060
800000001A2000810000001A00000800000F54A098023208800006008802A0D208020200002400
000888014008C809363680351882710025E0010BB987CAECFCCF80000000000000004200061000
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 "[(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4-acetoxy-1,9,12,15-tetra
hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]hepta
dec-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 "2021.10.14"
},
value sval "benzoic acid
[(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,
17-tetramethyl-11-oxo-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 "2021.10.14"
},
value sval "[(1S,2S,3R,4S,7R,9R<
/I>,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14
,17,17-tetramethyl-11-oxo-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 "2021.10.14"
},
value sval "[(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4-acetyloxy-1,9,12,15-tet
rahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]hep
tadec-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 "2021.10.14"
},
value sval "[(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4-acetyloxy-10,14,17,17-t
etramethyl-1,9,12,15-tetrakis(oxidanyl)-11-oxidanylidene-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 "2021.10.14"
},
value sval "benzoic acid
[(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4-acetoxy-1,9,12,15-tetrahydroxy-11-keto-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 "2021.10.14"
},
value sval "InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7
-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-1
5(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18+,19+,21+,22-,24-,2
7+,28-,29+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YWLXLRUDGLRYDR-LUPIKGFISA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 6, 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 "544.23084734"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H36O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "544.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC
=C5)(CO4)OC(=O)C)O)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C2[C@H](C(=O)[C@@]3([C@@H](C[C@@H]4[C@]([C@H]3[C@@H]([
C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)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 "2021.10.14"
},
value fval { 16, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "544.23084734"
}
},
count {
heavy-atom 39,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 9
}
}
}