PC-Compounds ::= {
{
id {
id cid 71219155
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
7,
8,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
14,
16,
16,
17,
17,
17,
18,
18,
19,
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,
28,
28,
28,
30,
30,
31,
31,
31,
32,
32,
33,
34,
35,
36,
36,
36,
37,
37,
37
},
aid2 {
34,
35,
11,
66,
16,
71,
15,
27,
29,
29,
33,
35,
10,
11,
13,
38,
10,
15,
16,
20,
39,
40,
12,
41,
15,
22,
42,
17,
43,
44,
18,
19,
21,
25,
23,
45,
18,
46,
47,
48,
49,
24,
26,
50,
51,
52,
53,
28,
54,
55,
56,
57,
58,
29,
61,
62,
27,
59,
60,
63,
64,
65,
67,
68,
69,
30,
70,
72,
73,
74,
31,
32,
75,
76,
77,
33,
78,
34,
79,
36,
37,
80,
81,
82,
83,
84
},
order {
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,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 10,
top 13,
bottom 11,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 10,
top 15,
bottom 16,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 8,
bottom 12,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 22,
bottom 15,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 18,
top 19,
bottom 21,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 9,
bottom 23,
below 45,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 14,
top 26,
bottom 24,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 5,
top 24,
bottom 30,
below 70,
parity clockwise,
type tetrahedral
},
planar {
left 30,
ltop 27,
lbottom 31,
right 32,
rtop 78,
rbottom 33,
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
},
conformers {
{
x {
{ 29013, 10, -4 },
{ 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 },
{ 88141, 10, -4 },
{ 6216, 10, -3 },
{ 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 },
{ 2, 10, 0 },
{ 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 },
{ 19352, 10, -4 },
{ 13834, 10, -4 },
{ 20648, 10, -4 }
},
y {
{ -23812, 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 },
{ -5447, 10, -4 },
{ 9553, 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 },
{ -42652, 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 },
{ -36486, 10, -4 },
{ -43301, 10, -4 },
{ -48819, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wavy,
wedge-down,
wedge-down,
aromatic
},
aid1 {
1,
1,
7,
7,
8,
9,
11,
12,
14,
16,
19,
27,
33
},
aid2 {
34,
35,
33,
35,
38,
20,
2,
22,
25,
3,
26,
30,
34
}
}
}
}
}
},
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 { 848, 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 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 '00000371F07A38004000000000000000000000000001600000003000
00000000000000018000001E04000800000F1CA5D602A28912081608AC03A4F24C0082F0A0610A
38008815302018081416A0210006500005A000A8A00788EEE4EF80000000000000004000040000
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,6S,8S,9S,13R,14S,15R)-9-ethyl-6-[(E)-2-(2-ethylthiazol
-4-yl)-1-methyl-vinyl]-2,14-dihydroxy-1,8,9,15-tetramethyl-5-oxabicyclo[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,6S,8S,9S,13R,14S,15R)-9-ethyl-6-[(E)-1-(2-ethyl-4-thia
zolyl)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 "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,6S,8S,9S,13R,14S
,15R)-9-ethyl-6-[(E)-1-(2-ethyl-1,3-thiazol-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,6S,8S,9S,13R,14S,15R)-9-ethyl-6-[(E)-1-(2-ethyl-1,3-th
iazol-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 "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,6S,8S,9S,13R,14S,15R)-9-ethyl-6-[(E)-1-(2-ethyl-1,3-th
iazol-4-yl)prop-1-en-2-yl]-1,8,9,15-tetramethyl-2,14-bis(oxidanyl)-5-oxabicycl
o[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,6S,8S,9S,13R,14S,15R)-9-ethyl-6-[(E)-2-(2-ethylthiazol
-4-yl)-1-methyl-vinyl]-2,14-dihydroxy-1,8,9,15-tetramethyl-5-oxabicyclo[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/C30H47NO5S/c1-8-25-31-22(17-37-25)13-18(3)23-14-1
9(4)29(6,9-2)12-10-11-21-16-30(7,24(32)15-26(33)36-23)28(35)20(5)27(21)34/h13,
17,19-21,23-24,27,32,34H,8-12,14-16H2,1-7H3/b18-13+/t19-,20+,21+,23-,24?,27+,2
9-,30+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FBDYYBSBJZGVJK-ILHJRAPVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 66, 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 "533.31749477"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H47NO5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "533.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=NC(=CS1)C=C(C)C2CC(C(CCCC3CC(C(CC(=O)O2)O)(C(=O)C(C3O
)C)C)(C)CC)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=NC(=CS1)/C=C(\C)/[C@@H]2C[C@@H]([C@@](CCC[C@@H]3C[C@]
(C(CC(=O)O2)O)(C(=O)[C@@H]([C@H]3O)C)C)(C)CC)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 "533.31749477"
}
},
count {
heavy-atom 37,
atom-chiral 8,
atom-chiral-def 7,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}