PC-Compounds ::= {
{
id {
id cid 71228284
},
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
},
element {
s,
si,
o,
o,
o,
o,
o,
n,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
2,
3,
4,
4,
5,
6,
6,
7,
8,
8,
9,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
33,
33,
34,
34,
34,
35,
35,
36,
37,
38,
39,
39,
39
},
aid2 {
37,
38,
3,
20,
22,
23,
14,
12,
58,
15,
25,
30,
25,
36,
38,
11,
14,
15,
17,
11,
12,
16,
40,
41,
42,
13,
43,
15,
19,
44,
18,
45,
21,
46,
47,
48,
49,
50,
25,
51,
52,
53,
54,
55,
26,
27,
28,
24,
56,
57,
59,
60,
61,
62,
63,
64,
29,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
32,
76,
31,
33,
77,
32,
78,
79,
80,
34,
35,
81,
82,
83,
36,
84,
37,
85,
39,
86,
87,
88
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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,
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,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 11,
top 15,
bottom 14,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 11,
top 16,
bottom 12,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 4,
top 10,
bottom 13,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 19,
bottom 15,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 18,
bottom 9,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 6,
top 31,
bottom 33,
below 77,
parity clockwise,
type tetrahedral
},
planar {
left 29,
ltop 24,
lbottom 76,
right 32,
rtop 31,
rbottom 80,
parity same,
type planar
},
planar {
left 33,
ltop 30,
lbottom 34,
right 35,
rtop 84,
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,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88
},
conformers {
{
x {
{ 102649, 10, -4 },
{ 52181, 10, -4 },
{ 4352, 10, -3 },
{ 41288, 10, -4 },
{ 4852, 10, -3 },
{ 60841, 10, -4 },
{ 42181, 10, -4 },
{ 87867, 10, -4 },
{ 3486, 10, -3 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ 3486, 10, -3 },
{ 4352, 10, -3 },
{ 4352, 10, -3 },
{ 4352, 10, -3 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ 52181, 10, -4 },
{ 52181, 10, -4 },
{ 60841, 10, -4 },
{ 3486, 10, -3 },
{ 47181, 10, -4 },
{ 57181, 10, -4 },
{ 3486, 10, -3 },
{ 52181, 10, -4 },
{ 69501, 10, -4 },
{ 55841, 10, -4 },
{ 65841, 10, -4 },
{ 4352, 10, -3 },
{ 60841, 10, -4 },
{ 52181, 10, -4 },
{ 52181, 10, -4 },
{ 69501, 10, -4 },
{ 69501, 10, -4 },
{ 78162, 10, -4 },
{ 86822, 10, -4 },
{ 95957, 10, -4 },
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{ 177, 10, -2 },
{ 20094, 10, -4 },
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{ 231, 10, -2 },
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{ 41811, 10, -4 },
{ 44081, 10, -4 },
{ 5255, 10, -3 },
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{ 78162, 10, -4 },
{ 97246, 10, -4 },
{ 10738, 10, -3 },
{ 104238, 10, -4 },
{ 96052, 10, -4 }
},
y {
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{ -2877, 10, -3 },
{ -2377, 10, -3 },
{ 18891, 10, -4 },
{ -1243, 10, -3 },
{ 623, 10, -3 },
{ 123, 10, -3 },
{ 31175, 10, -4 },
{ -877, 10, -3 },
{ 623, 10, -3 },
{ -377, 10, -3 },
{ 1123, 10, -3 },
{ 623, 10, -3 },
{ -1377, 10, -3 },
{ -377, 10, -3 },
{ 1623, 10, -3 },
{ -1377, 10, -3 },
{ -877, 10, -3 },
{ 1123, 10, -3 },
{ -3377, 10, -3 },
{ 2123, 10, -3 },
{ -3743, 10, -3 },
{ -2011, 10, -3 },
{ 3123, 10, -3 },
{ 123, 10, -3 },
{ -3877, 10, -3 },
{ -4243, 10, -3 },
{ -2511, 10, -3 },
{ 3623, 10, -3 },
{ 1623, 10, -3 },
{ 2123, 10, -3 },
{ 3123, 10, -3 },
{ 2123, 10, -3 },
{ 3123, 10, -3 },
{ 1623, 10, -3 },
{ 2123, 10, -3 },
{ 17163, 10, -4 },
{ 33254, 10, -4 },
{ 4239, 10, -3 },
{ 623, 10, -3 },
{ -2693, 10, -4 },
{ -9596, 10, -4 },
{ 1598, 10, -3 },
{ 1243, 10, -3 },
{ -1687, 10, -3 },
{ 22056, 10, -4 },
{ 15154, 10, -4 },
{ -8401, 10, -4 },
{ -1687, 10, -3 },
{ -19139, 10, -4 },
{ -14596, 10, -4 },
{ -7693, 10, -4 },
{ 5861, 10, -4 },
{ 1433, 10, -3 },
{ 166, 10, -2 },
{ 15404, 10, -4 },
{ 22307, 10, -4 },
{ 24996, 10, -4 },
{ -3433, 10, -3 },
{ -428, 10, -2 },
{ -4053, 10, -3 },
{ -2321, 10, -3 },
{ -1474, 10, -3 },
{ -1701, 10, -3 },
{ 37056, 10, -4 },
{ 30154, 10, -4 },
{ -44139, 10, -4 },
{ -4187, 10, -3 },
{ -334, 10, -2 },
{ -3933, 10, -3 },
{ -478, 10, -2 },
{ -4553, 10, -3 },
{ -2821, 10, -3 },
{ -1974, 10, -3 },
{ -2201, 10, -3 },
{ 4243, 10, -3 },
{ 1313, 10, -3 },
{ 22307, 10, -4 },
{ 15404, 10, -4 },
{ 3433, 10, -3 },
{ 3123, 10, -3 },
{ 3743, 10, -3 },
{ 3123, 10, -3 },
{ 1003, 10, -3 },
{ 11098, 10, -4 },
{ 39868, 10, -4 },
{ 48054, 10, -4 },
{ 44912, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic
},
aid1 {
1,
1,
8,
8,
9,
10,
12,
13,
14,
30,
36
},
aid2 {
37,
38,
36,
38,
17,
40,
4,
19,
3,
33,
37
}
}
}
}
}
},
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 { 944, 10, 0 }
},
{
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 7
},
{
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 1
},
{
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 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 "2021.05.07"
},
value binary '00000371F07A38084000000000000000000000000001600000003000
00000000000000018000001E14000840000F1CA5F602E28912081609AC03A4F24C0082F0A0610A
38088815102018081416A0210002500005E000A8A00788EEE4EF00000000000000004000040000
100000000000000000'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,2S,6S,8Z,13R,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy
-14-hydroxy-1,15-dimethyl-6-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-5-oxa
bicyclo[11.3.1]heptadec-8-ene-4,16-dione"
},
{
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,2S,6S,8Z,13R,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy
-14-hydroxy-1,15-dimethyl-6-[(E)-1-(2-methyl-4-thiazolyl)prop-1-en-2-yl]-5-oxa
bicyclo[11.3.1]heptadec-8-ene-4,16-dione"
},
{
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,2S,6S,8Z,13R,14S
,15R)-2-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-1,15-dimet
hyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11
.3.1]heptadec-8-ene-4,16-dione"
},
{
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,2S,6S,8Z,13R,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy
-14-hydroxy-1,15-dimethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-
5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione"
},
{
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,2S,6S,8Z,13R,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy
-1,15-dimethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-14-oxidanyl
-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione"
},
{
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,2S,6S,8Z,13R,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy
-14-hydroxy-1,15-dimethyl-6-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-5-oxa
bicyclo[11.3.1]heptadec-8-ene-4,16-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C31H49NO5SSi/c1-20(16-24-19-38-22(3)32-24)25-15-1
3-11-10-12-14-23-18-31(7,29(35)21(2)28(23)34)26(17-27(33)36-25)37-39(8,9)30(4,
5)6/h11,13,16,19,21,23,25-26,28,34H,10,12,14-15,17-18H2,1-9H3/b13-11-,20-16+/t
21-,23-,25+,26+,28-,31-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NAHNARHVVJGLHK-SQXLZBDQSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "575.31007137"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H49NO5SSi"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "575.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(C2CCCC=CCC(OC(=O)CC(C(C2)(C1=O)C)O[Si](C)(C)C(C)(C)C)
C(=CC3=CSC(=N3)C)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 "C[C@@H]1[C@H]([C@@H]2CCC/C=C\C[C@H](OC(=O)C[C@@H]([C@@](C2
)(C1=O)C)O[Si](C)(C)C(C)(C)C)/C(=C/C3=CSC(=N3)C)/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 { 114, 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 "575.31007137"
}
},
count {
heavy-atom 39,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}