PC-Compounds ::= {
{
id {
id cid 71219190
},
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
},
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,
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
}
},
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,
14,
14,
14,
15,
15,
15,
15,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
31,
31,
32,
32,
32,
33,
33,
34,
35,
36,
37,
37
},
aid2 {
35,
36,
37,
12,
66,
17,
71,
16,
28,
30,
30,
34,
36,
11,
12,
14,
38,
11,
16,
17,
21,
39,
40,
13,
41,
16,
23,
42,
18,
43,
44,
19,
20,
22,
26,
25,
45,
19,
46,
47,
48,
49,
24,
27,
50,
51,
52,
53,
29,
54,
55,
56,
57,
58,
28,
59,
60,
30,
61,
62,
63,
64,
65,
67,
68,
69,
31,
70,
72,
73,
74,
32,
33,
75,
76,
77,
34,
78,
35,
79,
37,
80,
81
},
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,
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,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 11,
top 14,
bottom 12,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 11,
top 16,
bottom 17,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 9,
bottom 13,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 23,
bottom 16,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 19,
top 20,
bottom 22,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 25,
bottom 10,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 15,
top 27,
bottom 24,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 6,
top 24,
bottom 31,
below 70,
parity clockwise,
type tetrahedral
},
planar {
left 31,
ltop 28,
lbottom 32,
right 33,
rtop 78,
rbottom 34,
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
},
conformers {
{
x {
{ 29013, 10, -4 },
{ 2, 10, 0 },
{ 96801, 10, -4 },
{ 105461, 10, -4 },
{ 114121, 10, -4 },
{ 7082, 10, -3 },
{ 7948, 10, -3 },
{ 43794, 10, -4 },
{ 88141, 10, -4 },
{ 96801, 10, -4 },
{ 88141, 10, -4 },
{ 96801, 10, -4 },
{ 105461, 10, -4 },
{ 7948, 10, -3 },
{ 535, 10, -2 },
{ 105461, 10, -4 },
{ 96801, 10, -4 },
{ 7082, 10, -3 },
{ 6216, 10, -3 },
{ 535, 10, -2 },
{ 105461, 10, -4 },
{ 4384, 10, -3 },
{ 114121, 10, -4 },
{ 6216, 10, -3 },
{ 88141, 10, -4 },
{ 50911, 10, -4 },
{ 44839, 10, -4 },
{ 6216, 10, -3 },
{ 36769, 10, -4 },
{ 7948, 10, -3 },
{ 535, 10, -2 },
{ 44839, 10, -4 },
{ 535, 10, -2 },
{ 44839, 10, -4 },
{ 35704, 10, -4 },
{ 34013, 10, -4 },
{ 29945, 10, -4 },
{ 88141, 10, -4 },
{ 82035, 10, -4 },
{ 8602, 10, -3 },
{ 10217, 10, -3 },
{ 11083, 10, -3 },
{ 83466, 10, -4 },
{ 75495, 10, -4 },
{ 96801, 10, -4 },
{ 66835, 10, -4 },
{ 74805, 10, -4 },
{ 66145, 10, -4 },
{ 58175, 10, -4 },
{ 535, 10, -2 },
{ 102361, 10, -4 },
{ 11083, 10, -3 },
{ 108561, 10, -4 },
{ 46461, 10, -4 },
{ 38762, 10, -4 },
{ 117221, 10, -4 },
{ 119491, 10, -4 },
{ 111021, 10, -4 },
{ 68266, 10, -4 },
{ 6428, 10, -3 },
{ 84155, 10, -4 },
{ 92126, 10, -4 },
{ 569, 10, -2 },
{ 49307, 10, -4 },
{ 44923, 10, -4 },
{ 10217, 10, -3 },
{ 41739, 10, -4 },
{ 3947, 10, -3 },
{ 47939, 10, -4 },
{ 6216, 10, -3 },
{ 105461, 10, -4 },
{ 32385, 10, -4 },
{ 32385, 10, -4 },
{ 41153, 10, -4 },
{ 47939, 10, -4 },
{ 3947, 10, -3 },
{ 41739, 10, -4 },
{ 58869, 10, -4 },
{ 34415, 10, -4 },
{ 29513, 10, -4 },
{ 35961, 10, -4 }
},
y {
{ -23812, 10, -4 },
{ -42652, 10, -4 },
{ 39552, 10, -4 },
{ -5447, 10, -4 },
{ 9553, 10, -4 },
{ -5447, 10, -4 },
{ 9553, 10, -4 },
{ -30393, 10, -4 },
{ 24552, 10, -4 },
{ 9553, 10, -4 },
{ 14552, 10, -4 },
{ 29552, 10, -4 },
{ 24552, 10, -4 },
{ 29552, 10, -4 },
{ 24552, 10, -4 },
{ 14552, 10, -4 },
{ -447, 10, -4 },
{ 24552, 10, -4 },
{ 29552, 10, -4 },
{ 14552, 10, -4 },
{ 4553, 10, -4 },
{ 27141, 10, -4 },
{ 29552, 10, -4 },
{ 9553, 10, -4 },
{ -5447, 10, -4 },
{ 34212, 10, -4 },
{ 9553, 10, -4 },
{ -447, 10, -4 },
{ 2007, 10, -3 },
{ -447, 10, -4 },
{ -5447, 10, -4 },
{ -447, 10, -4 },
{ -15448, 10, -4 },
{ -20448, 10, -4 },
{ -1638, 10, -3 },
{ -32472, 10, -4 },
{ -41607, 10, -4 },
{ 33052, 10, -4 },
{ 15629, 10, -4 },
{ 8726, 10, -4 },
{ 32652, 10, -4 },
{ 21452, 10, -4 },
{ 34302, 10, -4 },
{ 34302, 10, -4 },
{ -6647, 10, -4 },
{ 19803, 10, -4 },
{ 19803, 10, -4 },
{ 34302, 10, -4 },
{ 34302, 10, -4 },
{ 8353, 10, -4 },
{ -817, 10, -4 },
{ 1453, 10, -4 },
{ 9922, 10, -4 },
{ 3276, 10, -3 },
{ 30697, 10, -4 },
{ 24183, 10, -4 },
{ 32652, 10, -4 },
{ 34922, 10, -4 },
{ 8476, 10, -4 },
{ 15379, 10, -4 },
{ -10197, 10, -4 },
{ -10197, 10, -4 },
{ 35816, 10, -4 },
{ 402, 10, -2 },
{ 32607, 10, -4 },
{ 42652, 10, -4 },
{ 14922, 10, -4 },
{ 6453, 10, -4 },
{ 4183, 10, -4 },
{ -6647, 10, -4 },
{ -11648, 10, -4 },
{ 24454, 10, -4 },
{ 15686, 10, -4 },
{ 15686, 10, -4 },
{ 4922, 10, -4 },
{ 2653, 10, -4 },
{ -5817, 10, -4 },
{ -18548, 10, -4 },
{ -10316, 10, -4 },
{ -47792, 10, -4 },
{ -43107, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
aromatic
},
aid1 {
1,
1,
8,
8,
9,
10,
12,
13,
15,
17,
20,
28,
34
},
aid2 {
35,
36,
34,
36,
38,
21,
3,
23,
26,
4,
27,
31,
35
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 854, 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 4
},
{
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
38008815102018081416A0210002500005A000A8A00788EEE4EF80000000000000004000040000
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,8S,9S,13R,14S,15R)-9-ethyl-6-[(E)-2-[2-(fluorome
thyl)thiazol-4-yl]-1-methyl-vinyl]-2,14-dihydroxy-1,8,9,15-tetramethyl-5-oxabi
cyclo[11.3.1]heptadecane-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,8S,9S,13R,14S,15R)-9-ethyl-6-[(E)-1-[2-(fluorome
thyl)-4-thiazolyl]prop-1-en-2-yl]-2,14-dihydroxy-1,8,9,15-tetramethyl-5-oxabic
yclo[11.3.1]heptadecane-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,8S,9S,13R<
/I>,14S,15R)-9-ethyl-6-[(E)-1-[2-(fluoromethyl)-1,3-thiaz
ol-4-yl]prop-1-en-2-yl]-2,14-dihydroxy-1,8,9,15-tetramethyl-5-oxabicyclo[11.3.
1]heptadecane-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,8S,9S,13R,14S,15R)-9-ethyl-6-[(E)-1-[2-(fluorome
thyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-2,14-dihydroxy-1,8,9,15-tetramethyl-5-o
xabicyclo[11.3.1]heptadecane-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,8S,9S,13R,14S,15R)-9-ethyl-6-[(E)-1-[2-(fluorany
lmethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-1,8,9,15-tetramethyl-2,14-bis(oxidan
yl)-5-oxabicyclo[11.3.1]heptadecane-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,8S,9S,13R,14S,15R)-9-ethyl-6-[(E)-2-[2-(fluorome
thyl)thiazol-4-yl]-1-methyl-vinyl]-2,14-dihydroxy-1,8,9,15-tetramethyl-5-oxabi
cyclo[11.3.1]heptadecane-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/C29H44FNO5S/c1-7-28(5)10-8-9-20-14-29(6,27(35)19(
4)26(20)34)23(32)13-25(33)36-22(12-18(28)3)17(2)11-21-16-37-24(15-30)31-21/h11
,16,18-20,22-23,26,32,34H,7-10,12-15H2,1-6H3/b17-11+/t18-,19+,20+,22-,23-,26+,
28-,29+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MHKHUEWRQVYVDG-KPIIRKHJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 6, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "537.29242284"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H44FNO5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "537.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1(CCCC2CC(C(CC(=O)OC(CC1C)C(=CC3=CSC(=N3)CF)C)O)(C(=O)C
(C2O)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 "CC[C@]1(CCC[C@@H]2C[C@]([C@H](CC(=O)O[C@@H](C[C@@H]1C)/C(=
C/C3=CSC(=N3)CF)/C)O)(C(=O)[C@@H]([C@H]2O)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 { 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 "537.29242284"
}
},
count {
heavy-atom 37,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}