PC-Compounds ::= {
{
id {
id cid 71219295
},
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
},
element {
s,
f,
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,
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,
3,
3,
4,
4,
5,
6,
6,
7,
8,
8,
9,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
32,
33,
34,
34
},
aid2 {
32,
33,
34,
12,
53,
15,
56,
14,
22,
24,
22,
31,
33,
11,
14,
15,
17,
11,
12,
16,
35,
36,
37,
13,
38,
14,
18,
39,
20,
40,
19,
41,
42,
43,
44,
45,
46,
47,
48,
21,
49,
50,
22,
51,
52,
23,
54,
55,
25,
27,
26,
28,
57,
26,
58,
59,
60,
61,
62,
63,
29,
30,
64,
65,
66,
31,
67,
32,
68,
34,
69,
70
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 11,
top 14,
bottom 15,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 11,
top 16,
bottom 12,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 10,
bottom 13,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 18,
bottom 14,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 20,
bottom 9,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 6,
top 26,
bottom 28,
below 57,
parity clockwise,
type tetrahedral
},
planar {
left 23,
ltop 21,
lbottom 27,
right 25,
rtop 26,
rbottom 58,
parity same,
type planar
},
planar {
left 28,
ltop 24,
lbottom 29,
right 30,
rtop 67,
rbottom 31,
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
},
conformers {
{
x {
{ 106309, 10, -4 },
{ 127132, 10, -4 },
{ 2986, 10, -3 },
{ 4352, 10, -3 },
{ 52181, 10, -4 },
{ 69501, 10, -4 },
{ 60841, 10, -4 },
{ 104617, 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 },
{ 3486, 10, -3 },
{ 52181, 10, -4 },
{ 4352, 10, -3 },
{ 60841, 10, -4 },
{ 52181, 10, -4 },
{ 69501, 10, -4 },
{ 60841, 10, -4 },
{ 60841, 10, -4 },
{ 52181, 10, -4 },
{ 78162, 10, -4 },
{ 78162, 10, -4 },
{ 86822, 10, -4 },
{ 95482, 10, -4 },
{ 96527, 10, -4 },
{ 111309, 10, -4 },
{ 121254, 10, -4 },
{ 177, 10, -2 },
{ 20094, 10, -4 },
{ 2408, 10, -3 },
{ 39244, 10, -4 },
{ 4352, 10, -3 },
{ 4889, 10, -3 },
{ 2408, 10, -3 },
{ 20094, 10, -4 },
{ 231, 10, -2 },
{ 20831, 10, -4 },
{ 293, 10, -2 },
{ 55281, 10, -4 },
{ 5755, 10, -3 },
{ 49081, 10, -4 },
{ 38846, 10, -4 },
{ 30875, 10, -4 },
{ 56166, 10, -4 },
{ 48195, 10, -4 },
{ 24491, 10, -4 },
{ 39535, 10, -4 },
{ 47506, 10, -4 },
{ 38151, 10, -4 },
{ 74871, 10, -4 },
{ 6621, 10, -3 },
{ 54735, 10, -4 },
{ 5872, 10, -3 },
{ 58381, 10, -4 },
{ 52181, 10, -4 },
{ 45981, 10, -4 },
{ 84362, 10, -4 },
{ 78162, 10, -4 },
{ 71962, 10, -4 },
{ 86822, 10, -4 },
{ 9192, 10, -3 },
{ 119545, 10, -4 },
{ 126827, 10, -4 }
},
y {
{ 16074, 10, -4 },
{ 14459, 10, -4 },
{ 1771, 10, -3 },
{ -2595, 10, -3 },
{ -95, 10, -3 },
{ -1095, 10, -3 },
{ -2595, 10, -3 },
{ -17, 10, -4 },
{ -1095, 10, -3 },
{ 405, 10, -3 },
{ -595, 10, -3 },
{ 905, 10, -3 },
{ 405, 10, -3 },
{ -595, 10, -3 },
{ -1595, 10, -3 },
{ 1405, 10, -3 },
{ -1595, 10, -3 },
{ 905, 10, -3 },
{ 1905, 10, -3 },
{ -1095, 10, -3 },
{ 1405, 10, -3 },
{ -1595, 10, -3 },
{ 1905, 10, -3 },
{ -95, 10, -3 },
{ 1405, 10, -3 },
{ 405, 10, -3 },
{ 2905, 10, -3 },
{ 405, 10, -3 },
{ 1405, 10, -3 },
{ -95, 10, -3 },
{ 405, 10, -3 },
{ 13995, 10, -4 },
{ 7414, 10, -4 },
{ 6369, 10, -4 },
{ 405, 10, -3 },
{ -4873, 10, -4 },
{ -11776, 10, -4 },
{ 13434, 10, -4 },
{ 1025, 10, -3 },
{ -1905, 10, -3 },
{ 19876, 10, -4 },
{ 12973, 10, -4 },
{ -10581, 10, -4 },
{ -1905, 10, -3 },
{ -21319, 10, -4 },
{ 3681, 10, -4 },
{ 1215, 10, -3 },
{ 14419, 10, -4 },
{ 238, 10, -2 },
{ 238, 10, -2 },
{ -6201, 10, -4 },
{ -6201, 10, -4 },
{ 2081, 10, -3 },
{ 9301, 10, -4 },
{ 9301, 10, -4 },
{ -2905, 10, -3 },
{ -405, 10, -3 },
{ 1715, 10, -3 },
{ 5127, 10, -4 },
{ -1776, 10, -4 },
{ 2905, 10, -3 },
{ 3525, 10, -3 },
{ 2905, 10, -3 },
{ 1405, 10, -3 },
{ 2025, 10, -3 },
{ 1405, 10, -3 },
{ -715, 10, -3 },
{ 18144, 10, -4 },
{ 409, 10, -4 },
{ 3651, 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,
15,
24,
31
},
aid2 {
32,
33,
31,
33,
17,
35,
3,
18,
4,
28,
32
}
}
}
}
}
},
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 { 817, 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 8
},
{
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 3
},
{
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 '00000371F07A39004000000000000000000000000001600000003000
00000000000000018000001F04000800000F1CA5D602A28912081608AC03A4F24C0082F0A0610A
38008815102018081416A0210002500005E000A8A00788EEE4EF00000000000000004000040000
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)-6-[(E)-2-[2-(fluoromethyl)thiazo
l-4-yl]-1-methyl-vinyl]-2,14-dihydroxy-1,9,15-trimethyl-5-oxabicyclo[11.3.1]he
ptadec-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)-6-[(E)-1-[2-(fluoromethyl)-4-thi
azolyl]prop-1-en-2-yl]-2,14-dihydroxy-1,9,15-trimethyl-5-oxabicyclo[11.3.1]hep
tadec-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)-6-[(E)-1-[2-(fluoromethyl)-1,3-thiazol-4-yl]prop-1-en-
2-yl]-2,14-dihydroxy-1,9,15-trimethyl-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)-6-[(E)-1-[2-(fluoromethyl)-1,3-t
hiazol-4-yl]prop-1-en-2-yl]-2,14-dihydroxy-1,9,15-trimethyl-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)-6-[(E)-1-[2-(fluoranylmethyl)-1,
3-thiazol-4-yl]prop-1-en-2-yl]-1,9,15-trimethyl-2,14-bis(oxidanyl)-5-oxabicycl
o[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)-6-[(E)-2-[2-(fluoromethyl)thiazo
l-4-yl]-1-methyl-vinyl]-2,14-dihydroxy-1,9,15-trimethyl-5-oxabicyclo[11.3.1]he
ptadec-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/C26H36FNO5S/c1-15-6-5-7-18-12-26(4,25(32)17(3)24(
18)31)21(29)11-23(30)33-20(9-8-15)16(2)10-19-14-34-22(13-27)28-19/h8,10,14,17-
18,20-21,24,29,31H,5-7,9,11-13H2,1-4H3/b15-8-,16-10+/t17-,18-,20+,21+,24-,26-/
m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HWGKDLACKAPEFG-GLDBZMPTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "493.22982258"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H36FNO5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "493.6"
},
{
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)C(=CC3=CSC(=N3)CF
)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@@](C
2)(C1=O)C)O)/C(=C/C3=CSC(=N3)CF)/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 { 125, 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 "493.22982258"
}
},
count {
heavy-atom 34,
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
}
}
}