PC-Compounds ::= {
{
id {
id cid 5281304
},
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
10,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
29,
31,
31,
31,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39
},
aid2 {
16,
20,
17,
28,
18,
56,
21,
57,
23,
32,
27,
33,
27,
28,
30,
61,
29,
32,
13,
14,
17,
20,
15,
18,
40,
16,
23,
41,
19,
24,
25,
21,
27,
22,
42,
21,
43,
22,
26,
44,
45,
46,
47,
48,
49,
28,
50,
29,
51,
52,
53,
54,
55,
30,
31,
30,
58,
59,
60,
34,
62,
63,
64,
35,
65,
36,
37,
38,
39,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 17,
bottom 14,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 15,
bottom 18,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 12,
top 23,
bottom 16,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 13,
top 24,
bottom 19,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 14,
bottom 21,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 12,
bottom 22,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 3,
top 21,
bottom 13,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 15,
top 22,
bottom 26,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 4,
top 18,
bottom 16,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 5,
top 28,
bottom 14,
below 50,
parity counterclockwise,
type tetrahedral
},
planar {
left 34,
ltop 32,
lbottom 65,
right 35,
rtop 37,
rbottom 36,
parity opposite,
type planar
}
},
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 {
{ 73494, 10, -4 },
{ 79771, 10, -4 },
{ 53307, 10, -4 },
{ 70628, 10, -4 },
{ 96906, 10, -4 },
{ 94288, 10, -4 },
{ 79288, 10, -4 },
{ 97386, 10, -4 },
{ 25357, 10, -4 },
{ 25519, 10, -4 },
{ 105974, 10, -4 },
{ 70628, 10, -4 },
{ 61968, 10, -4 },
{ 79288, 10, -4 },
{ 52868, 10, -4 },
{ 79288, 10, -4 },
{ 70789, 10, -4 },
{ 61968, 10, -4 },
{ 52787, 10, -4 },
{ 69494, 10, -4 },
{ 70628, 10, -4 },
{ 61808, 10, -4 },
{ 88386, 10, -4 },
{ 43599, 10, -4 },
{ 4952, 10, -3 },
{ 43433, 10, -4 },
{ 84288, 10, -4 },
{ 88629, 10, -4 },
{ 3412, 10, -3 },
{ 34037, 10, -4 },
{ 43472, 10, -4 },
{ 1057, 10, -2 },
{ 99288, 10, -4 },
{ 11422, 10, -3 },
{ 123014, 10, -4 },
{ 131534, 10, -4 },
{ 123288, 10, -4 },
{ 140328, 10, -4 },
{ 13126, 10, -3 },
{ 54606, 10, -4 },
{ 83538, 10, -4 },
{ 70856, 10, -4 },
{ 61968, 10, -4 },
{ 5282, 10, -3 },
{ 65222, 10, -4 },
{ 63974, 10, -4 },
{ 75997, 10, -4 },
{ 57835, 10, -4 },
{ 65818, 10, -4 },
{ 93833, 10, -4 },
{ 47681, 10, -4 },
{ 397, 10, -2 },
{ 55362, 10, -4 },
{ 47444, 10, -4 },
{ 43678, 10, -4 },
{ 53307, 10, -4 },
{ 65259, 10, -4 },
{ 37272, 10, -4 },
{ 43496, 10, -4 },
{ 49672, 10, -4 },
{ 2, 10, 0 },
{ 104658, 10, -4 },
{ 102388, 10, -4 },
{ 93919, 10, -4 },
{ 11405, 10, -3 },
{ 126082, 10, -4 },
{ 11709, 10, -3 },
{ 123458, 10, -4 },
{ 129486, 10, -4 },
{ 137376, 10, -4 },
{ 14578, 10, -3 },
{ 14328, 10, -3 },
{ 137458, 10, -4 },
{ 13109, 10, -3 },
{ 125062, 10, -4 }
},
y {
{ 9405, 10, -4 },
{ -19063, 10, -4 },
{ 16441, 10, -4 },
{ 26441, 10, -4 },
{ 1796, 10, -4 },
{ 20101, 10, -4 },
{ 28761, 10, -4 },
{ -18589, 10, -4 },
{ -19082, 10, -4 },
{ 1834, 10, -4 },
{ -12961, 10, -4 },
{ -3559, 10, -4 },
{ 1441, 10, -4 },
{ 1441, 10, -4 },
{ -3628, 10, -4 },
{ 11441, 10, -4 },
{ -13974, 10, -4 },
{ 11441, 10, -4 },
{ -14044, 10, -4 },
{ 2477, 10, -4 },
{ 16441, 10, -4 },
{ -19252, 10, -4 },
{ -3439, 10, -4 },
{ 2013, 10, -4 },
{ 5795, 10, -4 },
{ -19541, 10, -4 },
{ 20101, 10, -4 },
{ -1376, 10, -3 },
{ -3266, 10, -4 },
{ -14116, 10, -4 },
{ -29541, 10, -4 },
{ -2965, 10, -4 },
{ 28761, 10, -4 },
{ 2271, 10, -4 },
{ -249, 10, -3 },
{ 2745, 10, -4 },
{ -12486, 10, -4 },
{ -2016, 10, -4 },
{ 12741, 10, -4 },
{ 5691, 10, -4 },
{ -592, 10, -3 },
{ -22474, 10, -4 },
{ 17641, 10, -4 },
{ -22544, 10, -4 },
{ 6971, 10, -4 },
{ -347, 10, -4 },
{ 19541, 10, -4 },
{ -24012, 10, -4 },
{ -23981, 10, -4 },
{ -6402, 10, -4 },
{ 668, 10, -3 },
{ 6834, 10, -4 },
{ 7871, 10, -4 },
{ 11638, 10, -4 },
{ 372, 10, -3 },
{ 22641, 10, -4 },
{ 29541, 10, -4 },
{ -29565, 10, -4 },
{ -35741, 10, -4 },
{ -29517, 10, -4 },
{ -15962, 10, -4 },
{ 25661, 10, -4 },
{ 34131, 10, -4 },
{ 31861, 10, -4 },
{ 8468, 10, -4 },
{ 5697, 10, -4 },
{ -12656, 10, -4 },
{ -18684, 10, -4 },
{ -12317, 10, -4 },
{ -7468, 10, -4 },
{ -4967, 10, -4 },
{ 3437, 10, -4 },
{ 12911, 10, -4 },
{ 18939, 10, -4 },
{ 12572, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
12,
13,
14,
15,
16,
17,
18,
19,
21,
23
},
aid2 {
20,
40,
41,
25,
27,
42,
3,
44,
4,
5
}
}
}
}
}
},
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 { 12, 10, 2 }
},
{
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 3
},
{
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 6
},
{
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 '00000371F0783C000000000000000000000000000001200000003460
81000480000048D00000001A00000800000F54A080020208000006008802A0D208020000002020
0000080140004801141600210402500005A0000B2103CAEEFCCF8000000000000000C000061000
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 "methyl
(1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-10,1
5,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,1
7.08,13]nonadec-9-ene-17-carboxylate"
},
{
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 "(1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethyl-1
-oxopent-2-enoxy]-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapenta
cyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylic acid methyl 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 "methyl
(1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-10,15
,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6<
/SUP>.02,17.08,13]nonadec-9-ene-17-carboxylate"
},
{
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 "methyl
(1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-10,1
5,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,1
7.08,13]nonadec-9-ene-17-carboxylate"
},
{
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 "methyl
(1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-9,13
-dimethyl-10,15,16-tris(oxidanyl)-4,11-bis(oxidanylidene)-5,18-dioxapentacyclo
[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate"
},
{
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 "(1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpe
nt-2-enoyl]oxy-10,15,16-trihydroxy-4,11-diketo-9,13-dimethyl-5,18-dioxapentacy
clo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylic acid methyl 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/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-
28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24
(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,2
3-,26-,27+,28-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IRQXZTBHNKVIRL-GOTQHHPNSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 17, 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 "548.22576196"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H36O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "548.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C
)C)(OC5)C(=O)OC)O)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=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H](
[C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)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 { 166, 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 "548.22576196"
}
},
count {
heavy-atom 39,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}