PC-Compounds ::= {
{
id {
id cid 71228285
},
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
},
element {
s,
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,
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,
4,
4,
5,
5,
6,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
22,
22,
22,
23,
23,
23,
24,
25,
25,
26,
26,
26,
27,
27,
28,
29,
30,
31,
31,
31
},
aid2 {
29,
30,
9,
46,
14,
16,
50,
21,
22,
21,
28,
30,
9,
11,
12,
32,
10,
33,
14,
17,
34,
15,
35,
36,
13,
37,
14,
16,
18,
38,
39,
19,
40,
41,
42,
43,
20,
44,
45,
21,
47,
48,
24,
49,
23,
25,
51,
24,
52,
53,
54,
26,
27,
55,
56,
57,
28,
58,
29,
59,
31,
60,
61,
62
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
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,
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 8,
above 9,
top 11,
bottom 12,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 8,
bottom 10,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 17,
bottom 14,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 19,
bottom 13,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 5,
top 23,
bottom 25,
below 51,
parity clockwise,
type tetrahedral
},
planar {
left 20,
ltop 18,
lbottom 49,
right 24,
rtop 23,
rbottom 54,
parity same,
type planar
},
planar {
left 25,
ltop 22,
lbottom 26,
right 27,
rtop 58,
rbottom 28,
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
},
conformers {
{
x {
{ 101818, 10, -4 },
{ 25369, 10, -4 },
{ 4769, 10, -3 },
{ 3903, 10, -3 },
{ 6501, 10, -3 },
{ 5635, 10, -3 },
{ 100127, 10, -4 },
{ 21709, 10, -4 },
{ 30369, 10, -4 },
{ 3903, 10, -3 },
{ 21709, 10, -4 },
{ 21709, 10, -4 },
{ 30369, 10, -4 },
{ 3903, 10, -3 },
{ 30369, 10, -4 },
{ 3903, 10, -3 },
{ 4769, 10, -3 },
{ 3903, 10, -3 },
{ 4769, 10, -3 },
{ 4769, 10, -3 },
{ 5635, 10, -3 },
{ 6501, 10, -3 },
{ 5635, 10, -3 },
{ 5635, 10, -3 },
{ 73671, 10, -4 },
{ 73671, 10, -4 },
{ 82331, 10, -4 },
{ 90991, 10, -4 },
{ 92036, 10, -4 },
{ 106818, 10, -4 },
{ 116763, 10, -4 },
{ 15509, 10, -4 },
{ 34753, 10, -4 },
{ 3903, 10, -3 },
{ 19589, 10, -4 },
{ 15603, 10, -4 },
{ 1634, 10, -3 },
{ 34355, 10, -4 },
{ 26384, 10, -4 },
{ 44399, 10, -4 },
{ 5079, 10, -3 },
{ 53059, 10, -4 },
{ 4459, 10, -3 },
{ 35044, 10, -4 },
{ 43015, 10, -4 },
{ 2, 10, 0 },
{ 51675, 10, -4 },
{ 43705, 10, -4 },
{ 4769, 10, -3 },
{ 3366, 10, -3 },
{ 7038, 10, -3 },
{ 50244, 10, -4 },
{ 5423, 10, -3 },
{ 6172, 10, -3 },
{ 79871, 10, -4 },
{ 73671, 10, -4 },
{ 67471, 10, -4 },
{ 82331, 10, -4 },
{ 87429, 10, -4 },
{ 116115, 10, -4 },
{ 122929, 10, -4 },
{ 117411, 10, -4 }
},
y {
{ 17974, 10, -4 },
{ 1961, 10, -3 },
{ 95, 10, -3 },
{ -2405, 10, -3 },
{ -905, 10, -3 },
{ -2405, 10, -3 },
{ 1883, 10, -4 },
{ 595, 10, -3 },
{ 1095, 10, -3 },
{ 595, 10, -3 },
{ 1595, 10, -3 },
{ -405, 10, -3 },
{ -905, 10, -3 },
{ -405, 10, -3 },
{ 2095, 10, -3 },
{ -1405, 10, -3 },
{ 1095, 10, -3 },
{ 1595, 10, -3 },
{ -905, 10, -3 },
{ 2095, 10, -3 },
{ -1405, 10, -3 },
{ 95, 10, -3 },
{ 595, 10, -3 },
{ 1595, 10, -3 },
{ 595, 10, -3 },
{ 1595, 10, -3 },
{ 95, 10, -3 },
{ 595, 10, -3 },
{ 15895, 10, -4 },
{ 9314, 10, -4 },
{ 8269, 10, -4 },
{ 595, 10, -3 },
{ 15334, 10, -4 },
{ 1215, 10, -3 },
{ 21776, 10, -4 },
{ 14873, 10, -4 },
{ -715, 10, -3 },
{ 257, 10, -2 },
{ 257, 10, -2 },
{ -1715, 10, -3 },
{ 5581, 10, -4 },
{ 1405, 10, -3 },
{ 16319, 10, -4 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 2271, 10, -3 },
{ -4301, 10, -4 },
{ -4301, 10, -4 },
{ 2715, 10, -3 },
{ -2715, 10, -3 },
{ -215, 10, -3 },
{ 7027, 10, -4 },
{ 124, 10, -4 },
{ 1905, 10, -3 },
{ 1595, 10, -3 },
{ 2215, 10, -3 },
{ 1595, 10, -3 },
{ -525, 10, -3 },
{ 20044, 10, -4 },
{ 2103, 10, -4 },
{ 7621, 10, -4 },
{ 14435, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic
},
aid1 {
1,
1,
7,
7,
8,
9,
10,
16,
22,
28
},
aid2 {
29,
30,
28,
30,
11,
2,
17,
4,
25,
29
}
}
}
}
}
},
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 { 761, 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 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 2
},
{
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 '00000371E07A38004000000000000000000000000001600000002000
00000000000000018000001E04000800000D1CA5D602A28912081608AC03A4F24C0082F0A0610A
38088815102058081416A0210002500005E000A8B18788EEE4AE00000000000000000000000000
000000000000000000'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 "(2S,6S,8Z,14S,15R)-2,14-dihydroxy-15-methyl-6-[(E)-1-methy
l-2-(2-methylthiazol-4-yl)vinyl]-5-oxabicyclo[11.3.1]heptadeca-1(17),8-diene-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 "(2S,6S,8Z,14S,15R)-2,14-dihydroxy-15-methyl-6-[(E)-1-(2-me
thyl-4-thiazolyl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadeca-1(17),8-diene-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 "(2S,6S,8Z,14S,15R)-2,14
-dihydroxy-15-methyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl
]-5-oxabicyclo[11.3.1]heptadeca-1(17),8-diene-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 "(2S,6S,8Z,14S,15R)-2,14-dihydroxy-15-methyl-6-[(E)-1-(2-me
thyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadeca-1(17),8-di
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 "(2S,6S,8Z,14S,15R)-15-methyl-6-[(E)-1-(2-methyl-1,3-thiazo
l-4-yl)prop-1-en-2-yl]-2,14-bis(oxidanyl)-5-oxabicyclo[11.3.1]heptadeca-1(17),
8-diene-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 "(2S,6S,8Z,14S,15R)-2,14-dihydroxy-15-methyl-6-[(E)-1-methy
l-2-(2-methylthiazol-4-yl)vinyl]-5-oxabicyclo[11.3.1]heptadeca-1(17),8-diene-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/C24H31NO5S/c1-14(10-18-13-31-16(3)25-18)21-9-7-5-
4-6-8-17-11-19(20(26)12-22(27)30-21)24(29)15(2)23(17)28/h5,7,10-11,13,15,17,20
-21,23,26,28H,4,6,8-9,12H2,1-3H3/b7-5-,14-10+/t15-,17?,20+,21+,23-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NDJMNXOKWMYAKK-YOIWZVKBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 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 "445.19229426"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H31NO5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "445.6"
},
{
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)O)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](C2CCC/C=C\C[C@H](OC(=O)C[C@@H](C(=C2)C1=O)O)
/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 { 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 "445.19229426"
}
},
count {
heavy-atom 31,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}