PC-Compounds ::= {
{
id {
id cid 6712449
},
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
},
element {
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,
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,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
31,
31,
32,
33,
33,
33,
34,
35,
35,
35,
36,
36,
37
},
aid2 {
12,
13,
13,
27,
18,
25,
10,
55,
21,
30,
16,
59,
25,
30,
34,
11,
13,
14,
12,
15,
38,
16,
18,
19,
17,
20,
39,
22,
23,
28,
20,
25,
19,
24,
40,
21,
29,
26,
41,
42,
43,
22,
44,
45,
46,
27,
30,
47,
31,
33,
34,
32,
48,
49,
50,
51,
52,
53,
54,
56,
57,
58,
32,
35,
60,
61,
62,
63,
36,
37,
64,
65,
37,
66,
67
},
order {
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 4,
top 13,
bottom 11,
below 14,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 15,
bottom 12,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 16,
bottom 11,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 2,
bottom 10,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 17,
bottom 20,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 11,
top 23,
bottom 22,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 6,
top 12,
bottom 20,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 14,
top 19,
bottom 24,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 3,
top 21,
bottom 12,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 13,
top 17,
bottom 26,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 5,
top 18,
bottom 22,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 15,
top 27,
bottom 30,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 17,
top 31,
bottom 33,
below 34,
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
},
conformers {
{
x {
{ 57557, 10, -4 },
{ 40319, 10, -4 },
{ 84445, 10, -4 },
{ 60563, 10, -4 },
{ 67991, 10, -4 },
{ 6789, 10, -3 },
{ 81901, 10, -4 },
{ 50883, 10, -4 },
{ 51, 10, -1 },
{ 51554, 10, -4 },
{ 60563, 10, -4 },
{ 69259, 10, -4 },
{ 42544, 10, -4 },
{ 50615, 10, -4 },
{ 62789, 10, -4 },
{ 68561, 10, -4 },
{ 40831, 10, -4 },
{ 78383, 10, -4 },
{ 36074, 10, -4 },
{ 59176, 10, -4 },
{ 79675, 10, -4 },
{ 71825, 10, -4 },
{ 56554, 10, -4 },
{ 35623, 10, -4 },
{ 78525, 10, -4 },
{ 2578, 10, -3 },
{ 46554, 10, -4 },
{ 69024, 10, -4 },
{ 88376, 10, -4 },
{ 58354, 10, -4 },
{ 25322, 10, -4 },
{ 20368, 10, -4 },
{ 44971, 10, -4 },
{ 41, 10, -1 },
{ 19685, 10, -4 },
{ 35575, 10, -4 },
{ 24846, 10, -4 },
{ 54782, 10, -4 },
{ 45746, 10, -4 },
{ 40644, 10, -4 },
{ 31986, 10, -4 },
{ 62782, 10, -4 },
{ 54824, 10, -4 },
{ 87518, 10, -4 },
{ 68431, 10, -4 },
{ 76356, 10, -4 },
{ 51254, 10, -4 },
{ 20025, 10, -4 },
{ 27068, 10, -4 },
{ 40968, 10, -4 },
{ 47933, 10, -4 },
{ 73871, 10, -4 },
{ 72889, 10, -4 },
{ 64176, 10, -4 },
{ 61027, 10, -4 },
{ 88134, 10, -4 },
{ 94571, 10, -4 },
{ 88618, 10, -4 },
{ 7304, 10, -3 },
{ 1417, 10, -3 },
{ 47173, 10, -4 },
{ 50766, 10, -4 },
{ 42769, 10, -4 },
{ 1484, 10, -3 },
{ 15045, 10, -4 },
{ 3862, 10, -3 },
{ 2165, 10, -3 }
},
y {
{ 9572, 10, -4 },
{ 14476, 10, -4 },
{ -5705, 10, -4 },
{ -3951, 10, -4 },
{ 3515, 10, -3 },
{ -21378, 10, -4 },
{ -23605, 10, -4 },
{ 38855, 10, -4 },
{ -29623, 10, -4 },
{ 388, 10, -4 },
{ 4727, 10, -4 },
{ -1008, 10, -4 },
{ 4727, 10, -4 },
{ -9986, 10, -4 },
{ 14476, 10, -4 },
{ -114, 10, -2 },
{ -11424, 10, -4 },
{ 2682, 10, -4 },
{ -2753, 10, -4 },
{ -1592, 10, -3 },
{ 12439, 10, -4 },
{ 18376, 10, -4 },
{ 22294, 10, -4 },
{ -20311, 10, -4 },
{ -14192, 10, -4 },
{ -2369, 10, -4 },
{ 22294, 10, -4 },
{ 6658, 10, -4 },
{ 3073, 10, -4 },
{ 32208, 10, -4 },
{ -20166, 10, -4 },
{ -11134, 10, -4 },
{ -23863, 10, -4 },
{ -29597, 10, -4 },
{ -29296, 10, -4 },
{ -38855, 10, -4 },
{ -38704, 10, -4 },
{ -1504, 10, -4 },
{ -16953, 10, -4 },
{ -19922, 10, -4 },
{ 4699, 10, -4 },
{ -20963, 10, -4 },
{ -20336, 10, -4 },
{ 15716, 10, -4 },
{ 23564, 10, -4 },
{ 22608, 10, -4 },
{ 2894, 10, -3 },
{ -63, 10, -4 },
{ 3696, 10, -4 },
{ 24984, 10, -4 },
{ 28339, 10, -4 },
{ 10523, 10, -4 },
{ 181, 10, -3 },
{ 2792, 10, -4 },
{ -10134, 10, -4 },
{ 9268, 10, -4 },
{ 3315, 10, -4 },
{ -3122, 10, -4 },
{ -24831, 10, -4 },
{ -10975, 10, -4 },
{ -18068, 10, -4 },
{ -26065, 10, -4 },
{ -29659, 10, -4 },
{ -33164, 10, -4 },
{ -25184, 10, -4 },
{ -44256, 10, -4 },
{ -44016, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down
},
aid1 {
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
21,
23,
24
},
aid2 {
4,
38,
1,
2,
39,
28,
6,
40,
29,
41,
44,
47,
33
}
}
}
}
}
},
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 { 134, 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 9
},
{
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 0
},
{
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 '00000371E0783C000000000000000000000000000001A24400003460
81020480120048900000001A00000800000F54A080020208000006008802A0D208020000002000
0008080140004811001600010022400005A0000F0183CAECFCCF8000000000000000C200061000
30800180000C200000'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,4S,7R,9S,10R,11R,12S,15R,17R,18S,19R,27R,28R)-15,28-di
hydroxy-9,12,19-trimethyl-2,6,13,29-tetraoxanonacyclo[15.10.1.11,11.04,9.07,12
.010,28.011,15.018,27.019,24]nonacosa-21,24-diene-5,14,20-trione"
},
{
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 "(1R,4S,7R,9S,10R,11R,12S,15R,17R,18S,19R,27R,28R)-15,28-di
hydroxy-9,12,19-trimethyl-2,6,13,29-tetraoxanonacyclo[15.10.1.11,11.04,9.07,12
.010,28.011,15.018,27.019,24]nonacosa-21,24-diene-5,14,20-trione"
},
{
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,4S,7R,9S,10R,11R
,12S,15R,17R,18S,19R,27R,28R<
/I>)-15,28-dihydroxy-9,12,19-trimethyl-2,6,13,29-tetraoxanonacyclo[15.10.1.11,11.04,9.07,12.010,28.011,15.018,27.019,24]nonacosa-21,24-diene-5,14,20-trione"
},
{
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,4S,7R,9S,10R,11R,12S,15R,17R,18S,19R,27R,28R)-15,28-di
hydroxy-9,12,19-trimethyl-2,6,13,29-tetraoxanonacyclo[15.10.1.11,11.04,9.07,12
.010,28.011,15.018,27.019,24]nonacosa-21,24-diene-5,14,20-trione"
},
{
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,4S,7R,9S,10R,11R,12S,15R,17R,18S,19R,27R,28R)-9,12,19-
trimethyl-15,28-bis(oxidanyl)-2,6,13,29-tetraoxanonacyclo[15.10.1.11,11.04,9.0
7,12.010,28.011,15.018,27.019,24]nonacosa-21,24-diene-5,14,20-trione"
},
{
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 "(1R,4S,7R,9S,10R,11R,12S,15R,17R,18S,19R,27R,28R)-15,28-di
hydroxy-9,12,19-trimethyl-2,6,13,29-tetraoxanonacyclo[15.10.1.11,11.04,9.07,12
.010,28.011,15.018,27.019,24]nonacosa-21,24-diene-5,14,20-trione"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H30O9/c1-22-10-17-24(3)27-20(22)26(33)14(9-25(
27,32)21(31)36-24)18-13(8-7-12-5-4-6-16(29)23(12,18)2)28(26,37-27)34-11-15(22)
19(30)35-17/h4,6-7,13-15,17-18,20,32-33H,5,8-11H2,1-3H3/t13-,14-,15+,17-,18-,2
0-,22-,23-,24+,25+,26-,27+,28-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QIKPZCKXLAUCEB-PEXXDRNDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 2, 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 "510.18898253"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H30O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "510.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CC3C4(C56C1C7(C(CC5(C(=O)O4)O)C8C(C7(O6)OCC2C(=O)O3)CC
=C9C8(C(=O)C=CC9)C)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 "C[C@]12C[C@@H]3[C@]4([C@@]56[C@H]1[C@@]7([C@H](C[C@@]5(C(=
O)O4)O)[C@H]8[C@H]([C@]7(O6)OC[C@H]2C(=O)O3)CC=C9[C@@]8(C(=O)C=CC9)C)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 { 129, 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 "510.18898253"
}
},
count {
heavy-atom 37,
atom-chiral 13,
atom-chiral-def 13,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}