PC-Compounds ::= {
{
id {
id cid 71219154
},
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
},
element {
s,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
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,
25,
26,
27,
27,
28,
28,
28,
29,
29,
30,
31,
33,
33,
33
},
aid2 {
31,
32,
32,
33,
12,
52,
15,
53,
14,
22,
24,
22,
30,
32,
11,
14,
15,
17,
11,
12,
16,
34,
35,
36,
13,
37,
14,
18,
38,
20,
39,
19,
40,
41,
42,
43,
44,
45,
46,
47,
21,
48,
49,
22,
50,
51,
23,
54,
55,
26,
56,
25,
27,
57,
26,
58,
59,
60,
28,
29,
61,
62,
63,
30,
64,
31,
65,
66,
67,
68
},
order {
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,
double,
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 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 10,
bottom 13,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 18,
bottom 14,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 20,
bottom 9,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 6,
top 25,
bottom 27,
below 57,
parity clockwise,
type tetrahedral
},
planar {
left 23,
ltop 21,
lbottom 56,
right 26,
rtop 25,
rbottom 60,
parity same,
type planar
},
planar {
left 27,
ltop 24,
lbottom 28,
right 29,
rtop 64,
rbottom 30,
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
},
conformers {
{
x {
{ 106309, 10, -4 },
{ 121254, 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 },
{ 78162, 10, -4 },
{ 78162, 10, -4 },
{ 86822, 10, -4 },
{ 95482, 10, -4 },
{ 96527, 10, -4 },
{ 111309, 10, -4 },
{ 127132, 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 },
{ 38151, 10, -4 },
{ 39535, 10, -4 },
{ 47506, 10, -4 },
{ 52181, 10, -4 },
{ 74871, 10, -4 },
{ 54735, 10, -4 },
{ 5872, 10, -3 },
{ 6621, 10, -3 },
{ 84362, 10, -4 },
{ 78162, 10, -4 },
{ 71962, 10, -4 },
{ 86822, 10, -4 },
{ 9192, 10, -3 },
{ 132148, 10, -4 },
{ 130776, 10, -4 },
{ 122116, 10, -4 }
},
y {
{ 17974, 10, -4 },
{ 8269, 10, -4 },
{ 1961, 10, -3 },
{ -2405, 10, -3 },
{ 95, 10, -3 },
{ -905, 10, -3 },
{ -2405, 10, -3 },
{ 1883, 10, -4 },
{ -905, 10, -3 },
{ 595, 10, -3 },
{ -405, 10, -3 },
{ 1095, 10, -3 },
{ 595, 10, -3 },
{ -405, 10, -3 },
{ -1405, 10, -3 },
{ 1595, 10, -3 },
{ -1405, 10, -3 },
{ 1095, 10, -3 },
{ 2095, 10, -3 },
{ -905, 10, -3 },
{ 1595, 10, -3 },
{ -1405, 10, -3 },
{ 2095, 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 },
{ 16359, 10, -4 },
{ 595, 10, -3 },
{ -2973, 10, -4 },
{ -9876, 10, -4 },
{ 15334, 10, -4 },
{ 1215, 10, -3 },
{ -1715, 10, -3 },
{ 21776, 10, -4 },
{ 14873, 10, -4 },
{ -8681, 10, -4 },
{ -1715, 10, -3 },
{ -19419, 10, -4 },
{ 5581, 10, -4 },
{ 1405, 10, -3 },
{ 16319, 10, -4 },
{ 257, 10, -2 },
{ 257, 10, -2 },
{ -4301, 10, -4 },
{ -4301, 10, -4 },
{ 2271, 10, -3 },
{ -2715, 10, -3 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 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 },
{ 12715, 10, -4 },
{ 21375, 10, -4 },
{ 20003, 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,
30
},
aid2 {
31,
32,
30,
32,
17,
34,
3,
18,
4,
27,
31
}
}
}
}
}
},
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 { 772, 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 '00000371F07A38006000000000000000000000000001600000003000
00000000000000018000001E04000800000F1CA5D602A28912081608AC03A4F24C0082F1A0610A
38088815102018081416A0210002500005E00008A00788EEE4EF00000000000000004000040000
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)-2,14-dihydroxy-1,15-dimethyl-6-[
(E)-1-methyl-2-(2-methylsulfanylthiazol-4-yl)vinyl]-5-oxabicyclo[11.3.1]heptad
ec-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)-2,14-dihydroxy-1,15-dimethyl-6-[
(E)-1-[2-(methylthio)-4-thiazolyl]prop-1-en-2-yl]-5-oxabicyclo[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)-2,14-dihydroxy-1,15-dimethyl-6-[(E)-1-(2-methylsulfany
l-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dio
ne"
},
{
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)-2,14-dihydroxy-1,15-dimethyl-6-[
(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]h
eptadec-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)-1,15-dimethyl-6-[(E)-1-(2-methyl
sulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,14-bis(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)-2,14-dihydroxy-1,15-dimethyl-6-[
(E)-1-methyl-2-[2-(methylthio)thiazol-4-yl]vinyl]-5-oxabicyclo[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/C25H35NO5S2/c1-15(11-18-14-33-24(26-18)32-4)19-10
-8-6-5-7-9-17-13-25(3,20(27)12-21(28)31-19)23(30)16(2)22(17)29/h6,8,11,14,16-1
7,19-20,22,27,29H,5,7,9-10,12-13H2,1-4H3/b8-6-,15-11+/t16-,17-,19+,20+,22-,25-
/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KRQWMJCUJMRNBW-VYZSGALYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 46, 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 "493.19566556"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H35NO5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "493.7"
},
{
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)SC)
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)/C(=C/C3=CSC(=N3)SC)/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 { 15, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "493.19566556"
}
},
count {
heavy-atom 33,
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
}
}
}