PC-Compounds ::= {
{
id {
id cid 6324614
},
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
},
element {
i,
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
26,
26,
26,
27,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
39,
40,
40,
40,
41,
41,
42,
42,
43,
43,
44,
45,
47,
47,
47
},
aid2 {
45,
11,
18,
13,
18,
14,
18,
19,
63,
27,
30,
38,
38,
44,
47,
46,
83,
12,
15,
16,
13,
20,
48,
14,
49,
17,
23,
17,
21,
50,
19,
24,
51,
52,
53,
26,
22,
27,
25,
54,
55,
56,
57,
25,
58,
59,
29,
31,
28,
60,
30,
32,
61,
62,
28,
33,
64,
65,
66,
67,
68,
69,
70,
34,
35,
71,
72,
73,
36,
74,
37,
75,
39,
76,
39,
77,
40,
78,
41,
79,
80,
42,
43,
44,
81,
45,
82,
46,
46,
84,
85,
86
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 2,
top 12,
bottom 15,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 20,
bottom 13,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 14,
bottom 12,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 17,
bottom 13,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 11,
top 17,
bottom 21,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 11,
top 19,
bottom 24,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 4,
bottom 3,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 5,
top 16,
bottom 22,
below 27,
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
},
conformers {
{
x {
{ 49417, 10, -4 },
{ 78285, 10, -4 },
{ 69162, 10, -4 },
{ 66121, 10, -4 },
{ 90718, 10, -4 },
{ 98849, 10, -4 },
{ 684, 10, -2 },
{ 51273, 10, -4 },
{ 27818, 10, -4 },
{ 30799, 10, -4 },
{ 87509, 10, -4 },
{ 78386, 10, -4 },
{ 73824, 10, -4 },
{ 78386, 10, -4 },
{ 9207, 10, -3 },
{ 93197, 10, -4 },
{ 87509, 10, -4 },
{ 59836, 10, -4 },
{ 91167, 10, -4 },
{ 72698, 10, -4 },
{ 10207, 10, -3 },
{ 82948, 10, -4 },
{ 76821, 10, -4 },
{ 102283, 10, -4 },
{ 74728, 10, -4 },
{ 50325, 10, -4 },
{ 98998, 10, -4 },
{ 105869, 10, -4 },
{ 84592, 10, -4 },
{ 6691, 10, -3 },
{ 67485, 10, -4 },
{ 42894, 10, -4 },
{ 115618, 10, -4 },
{ 44973, 10, -4 },
{ 33383, 10, -4 },
{ 37542, 10, -4 },
{ 25952, 10, -4 },
{ 60582, 10, -4 },
{ 28031, 10, -4 },
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{ 54254, 10, -4 },
{ 44945, 10, -4 },
{ 55744, 10, -4 },
{ 37127, 10, -4 },
{ 47926, 10, -4 },
{ 38618, 10, -4 },
{ 2, 10, 0 },
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{ 71496, 10, -4 },
{ 9517, 10, -3 },
{ 96538, 10, -4 },
{ 86432, 10, -4 },
{ 93335, 10, -4 },
{ 66653, 10, -4 },
{ 10207, 10, -3 },
{ 10827, 10, -3 },
{ 10207, 10, -3 },
{ 86813, 10, -4 },
{ 79082, 10, -4 },
{ 105463, 10, -4 },
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{ 4544, 10, -3 },
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{ 8069, 10, -3 },
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{ 61033, 10, -4 },
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{ 5087, 10, -3 },
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{ 6795, 10, -3 },
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{ 44021, 10, -4 },
{ 61516, 10, -4 },
{ 31723, 10, -4 },
{ 23866, 10, -4 },
{ 15153, 10, -4 },
{ 16134, 10, -4 }
},
y {
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{ -1764, 10, -3 },
{ -25547, 10, -4 },
{ -36089, 10, -4 },
{ 1743, 10, -4 },
{ 6431, 10, -4 },
{ 7876, 10, -4 },
{ 10458, 10, -4 },
{ 29162, 10, -4 },
{ 48939, 10, -4 },
{ -24274, 10, -4 },
{ -24274, 10, -4 },
{ -32175, 10, -4 },
{ -40075, 10, -4 },
{ -32175, 10, -4 },
{ -17141, 10, -4 },
{ -40075, 10, -4 },
{ -25547, 10, -4 },
{ -8247, 10, -4 },
{ -17141, 10, -4 },
{ -32175, 10, -4 },
{ -4289, 10, -4 },
{ -49952, 10, -4 },
{ -17959, 10, -4 },
{ -8247, 10, -4 },
{ -22457, 10, -4 },
{ -3568, 10, -4 },
{ -957, 10, -3 },
{ -56246, 10, -4 },
{ -2012, 10, -4 },
{ -53535, 10, -4 },
{ -29148, 10, -4 },
{ -7345, 10, -4 },
{ -38929, 10, -4 },
{ -26058, 10, -4 },
{ -45621, 10, -4 },
{ -32749, 10, -4 },
{ 14111, 10, -4 },
{ -4253, 10, -3 },
{ 23999, 10, -4 },
{ 30234, 10, -4 },
{ 26581, 10, -4 },
{ 40122, 10, -4 },
{ 32816, 10, -4 },
{ 46358, 10, -4 },
{ 42704, 10, -4 },
{ 35397, 10, -4 },
{ -31635, 10, -4 },
{ -4035, 10, -3 },
{ -26805, 10, -4 },
{ -24957, 10, -4 },
{ -46181, 10, -4 },
{ -42196, 10, -4 },
{ -18521, 10, -4 },
{ -38375, 10, -4 },
{ -32175, 10, -4 },
{ -25975, 10, -4 },
{ 558, 10, -4 },
{ 558, 10, -4 },
{ -23282, 10, -4 },
{ -16982, 10, -4 },
{ -18639, 10, -4 },
{ 4599, 10, -4 },
{ -61064, 10, -4 },
{ -60148, 10, -4 },
{ -51428, 10, -4 },
{ -38, 10, -4 },
{ -7457, 10, -4 },
{ -49633, 10, -4 },
{ -59659, 10, -4 },
{ -1339, 10, -3 },
{ -5966, 10, -4 },
{ -1301, 10, -4 },
{ -40845, 10, -4 },
{ -19993, 10, -4 },
{ -51685, 10, -4 },
{ -30833, 10, -4 },
{ -46679, 10, -4 },
{ 22025, 10, -4 },
{ 29444, 10, -4 },
{ 2045, 10, -3 },
{ 42388, 10, -4 },
{ 5507, 10, -3 },
{ 40245, 10, -4 },
{ 39263, 10, -4 },
{ 3055, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
13,
14,
15,
16,
18,
19,
32,
32,
34,
35,
36,
37,
41,
41,
42,
43,
44,
45
},
aid2 {
2,
48,
49,
23,
21,
51,
26,
5,
34,
35,
36,
37,
39,
39,
42,
43,
44,
45,
46,
46
}
}
}
}
}
},
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 { 137, 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 9
},
{
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 '00000371F07C3C000002000000000000000000000001220000003460
C1000488000000814000001A00200800000D54A29802320E800006008802A0D208020208002020
000888014688C81D263286351AA2702325C0110FB987CAECFCCEA000010000004000C200061000
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 "[(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-15-iso
propenyl-4,17-dimethyl-5-oxo-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,1
5]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-iodo-5-methoxy-phenyl)acetate"
},
{
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 "2-(4-hydroxy-3-iodo-5-methoxyphenyl)acetic acid
[(1R,2R,6R,10S,11R,13S,15R,17R)-6-hydroxy-4,17-dimethyl-15-(1-methylethenyl)-
5-oxo-13-(phenylmethyl)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]oct
adeca-3,8-dien-8-yl]methyl 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 "[(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-
1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.0<
SUP>11,15]octadeca-3,8-dien-8-yl]methyl
2-(4-hydroxy-3-iodo-5-methoxyphenyl)acetate"
},
{
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,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-d
imethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.01
1,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-iodo-5-methoxyphenyl)acetate"
},
{
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,2R,6R,10S,11R,13S,15R,17R)-4,17-dimethyl-6-oxidanyl-5
-oxidanylidene-13-(phenylmethyl)-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[1
1.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl
2-(3-iodanyl-5-methoxy-4-oxidanyl-phenyl)ethanoate"
},
{
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 "2-(4-hydroxy-3-iodo-5-methoxy-phenyl)acetic acid
[(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-15-isopropenyl-5-keto-4,1
7-dimethyl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-die
n-8-yl]methyl 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/C37H39IO9/c1-20(2)35-16-22(4)37-26(33(35)45-36(46
-35,47-37)18-23-9-7-6-8-10-23)12-25(17-34(42)29(37)11-21(3)32(34)41)19-44-30(3
9)15-24-13-27(38)31(40)28(14-24)43-5/h6-14,22,26,29,33,40,42H,1,15-19H2,2-5H3/
t22-,26+,29-,33-,34-,35-,36-,37-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TZUJORCXGLGWDV-DZBJMWFRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 52, 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 "754.16388"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C37H39IO9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "754.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC(=C(C(=C6)
I)O)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)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@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(
=C4)COC(=O)CC6=CC(=C(C(=C6)I)O)OC)O)C)O[C@](O3)(O2)CC7=CC=CC=C7)C(=C)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 { 121, 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 "754.16388"
}
},
count {
heavy-atom 47,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}