PC-Compounds ::= {
{
id {
id cid 71231483
},
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,
o,
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,
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,
4,
5,
5,
6,
7,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
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,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
34,
35,
36,
36,
36
},
aid2 {
34,
35,
14,
30,
10,
69,
27,
28,
19,
70,
17,
28,
33,
35,
10,
12,
20,
37,
11,
38,
17,
22,
39,
15,
40,
41,
17,
19,
23,
24,
16,
18,
25,
16,
42,
43,
44,
45,
21,
46,
47,
26,
48,
49,
50,
51,
27,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
28,
66,
67,
29,
68,
31,
32,
71,
72,
73,
74,
75,
76,
33,
77,
34,
78,
36,
79,
80,
81
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 20,
bottom 12,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 9,
bottom 11,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 22,
bottom 17,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 18,
bottom 16,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 5,
top 26,
bottom 13,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 4,
top 21,
bottom 29,
below 68,
parity clockwise,
type tetrahedral
},
planar {
left 29,
ltop 27,
lbottom 31,
right 32,
rtop 77,
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
},
conformers {
{
x {
{ 693, 10, -2 },
{ 22588, 10, -4 },
{ 3832, 10, -3 },
{ 643, 10, -2 },
{ 81621, 10, -4 },
{ 5564, 10, -3 },
{ 5564, 10, -3 },
{ 5621, 10, -3 },
{ 29659, 10, -4 },
{ 3832, 10, -3 },
{ 4698, 10, -3 },
{ 20999, 10, -4 },
{ 643, 10, -2 },
{ 29659, 10, -4 },
{ 20999, 10, -4 },
{ 29659, 10, -4 },
{ 5564, 10, -3 },
{ 3832, 10, -3 },
{ 7296, 10, -3 },
{ 29659, 10, -4 },
{ 4698, 10, -3 },
{ 4698, 10, -3 },
{ 71371, 10, -4 },
{ 61712, 10, -4 },
{ 2, 10, 0 },
{ 7296, 10, -3 },
{ 5564, 10, -3 },
{ 643, 10, -2 },
{ 5564, 10, -3 },
{ 25176, 10, -4 },
{ 4698, 10, -3 },
{ 643, 10, -2 },
{ 643, 10, -2 },
{ 7239, 10, -3 },
{ 593, 10, -2 },
{ 53422, 10, -4 },
{ 35029, 10, -4 },
{ 3295, 10, -3 },
{ 52349, 10, -4 },
{ 14893, 10, -4 },
{ 18878, 10, -4 },
{ 18878, 10, -4 },
{ 14893, 10, -4 },
{ 3178, 10, -3 },
{ 35765, 10, -4 },
{ 42305, 10, -4 },
{ 34334, 10, -4 },
{ 7833, 10, -3 },
{ 23459, 10, -4 },
{ 29659, 10, -4 },
{ 35859, 10, -4 },
{ 42994, 10, -4 },
{ 50965, 10, -4 },
{ 4078, 10, -3 },
{ 4698, 10, -3 },
{ 5318, 10, -3 },
{ 66987, 10, -4 },
{ 75755, 10, -4 },
{ 75755, 10, -4 },
{ 55723, 10, -4 },
{ 60107, 10, -4 },
{ 67701, 10, -4 },
{ 18395, 10, -4 },
{ 14011, 10, -4 },
{ 21605, 10, -4 },
{ 79066, 10, -4 },
{ 75081, 10, -4 },
{ 61009, 10, -4 },
{ 43689, 10, -4 },
{ 8699, 10, -3 },
{ 31165, 10, -4 },
{ 26781, 10, -4 },
{ 19188, 10, -4 },
{ 5008, 10, -3 },
{ 4161, 10, -3 },
{ 4388, 10, -3 },
{ 6967, 10, -3 },
{ 78287, 10, -4 },
{ 58438, 10, -4 },
{ 49778, 10, -4 },
{ 48406, 10, -4 }
},
y {
{ 38649, 10, -4 },
{ 332, 10, -4 },
{ -21739, 10, -4 },
{ -6739, 10, -4 },
{ -36739, 10, -4 },
{ -21739, 10, -4 },
{ -11739, 10, -4 },
{ 29139, 10, -4 },
{ -36739, 10, -4 },
{ -31739, 10, -4 },
{ -36739, 10, -4 },
{ -31739, 10, -4 },
{ -36739, 10, -4 },
{ -6739, 10, -4 },
{ -21739, 10, -4 },
{ -16739, 10, -4 },
{ -31739, 10, -4 },
{ -1739, 10, -4 },
{ -31739, 10, -4 },
{ -46739, 10, -4 },
{ -6739, 10, -4 },
{ -46739, 10, -4 },
{ -4381, 10, -3 },
{ -46399, 10, -4 },
{ -9327, 10, -4 },
{ -21739, 10, -4 },
{ -1739, 10, -4 },
{ -16739, 10, -4 },
{ 8261, 10, -4 },
{ 9991, 10, -4 },
{ 13261, 10, -4 },
{ 13261, 10, -4 },
{ 23261, 10, -4 },
{ 29139, 10, -4 },
{ 38649, 10, -4 },
{ 46739, 10, -4 },
{ -39839, 10, -4 },
{ -28639, 10, -4 },
{ -39839, 10, -4 },
{ -30663, 10, -4 },
{ -37565, 10, -4 },
{ -15913, 10, -4 },
{ -22816, 10, -4 },
{ -22565, 10, -4 },
{ -15663, 10, -4 },
{ 301, 10, -3 },
{ 301, 10, -3 },
{ -28639, 10, -4 },
{ -46739, 10, -4 },
{ -52939, 10, -4 },
{ -46739, 10, -4 },
{ -11489, 10, -4 },
{ -11489, 10, -4 },
{ -46739, 10, -4 },
{ -52939, 10, -4 },
{ -46739, 10, -4 },
{ -48194, 10, -4 },
{ -48194, 10, -4 },
{ -39426, 10, -4 },
{ -44794, 10, -4 },
{ -52387, 10, -4 },
{ -48003, 10, -4 },
{ -3339, 10, -4 },
{ -10932, 10, -4 },
{ -15316, 10, -4 },
{ -22816, 10, -4 },
{ -15913, 10, -4 },
{ 1361, 10, -4 },
{ -18639, 10, -4 },
{ -33639, 10, -4 },
{ 8386, 10, -4 },
{ 1598, 10, -3 },
{ 11596, 10, -4 },
{ 1863, 10, -3 },
{ 16361, 10, -4 },
{ 7891, 10, -4 },
{ 10161, 10, -4 },
{ 27223, 10, -4 },
{ 50384, 10, -4 },
{ 51755, 10, -4 },
{ 43095, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic
},
aid1 {
1,
1,
8,
8,
9,
10,
11,
14,
19,
27,
33
},
aid2 {
34,
35,
33,
35,
20,
3,
22,
2,
5,
29,
34
}
}
}
}
}
},
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 { 786, 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 '00000371F07A38004000000000000000000000000001600000000000
00000000000000018000001E04000800000F5CA5D602A28912081608AC03A4F24C0082F0A0610A
38008815102018081416A0210002500005A000A8A007C8EEF4AF00000000000000000000000000
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 "(4S,7R,8S,9S,13R,16S)-4,8-dihydroxy-13-methoxy-5,5,7,9,13-
pentamethyl-16-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-oxacyclohexadecane
-2,6-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 "(4S,7R,8S,9S,13R,16S)-4,8-dihydroxy-13-methoxy-5,5,7,9,13-
pentamethyl-16-[(E)-1-(2-methyl-4-thiazolyl)prop-1-en-2-yl]-oxacyclohexadecane
-2,6-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 "(4S,7R,8S,9S,13R,16S
)-4,8-dihydroxy-13-methoxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-meth
yl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-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 "(4S,7R,8S,9S,13R,16S)-4,8-dihydroxy-13-methoxy-5,5,7,9,13-
pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexad
ecane-2,6-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 "(4S,7R,8S,9S,13R,16S)-13-methoxy-5,5,7,9,13-pentamethyl-16
-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(oxidanyl)-1-oxacycl
ohexadecane-2,6-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 "(4S,7R,8S,9S,13R,16S)-4,8-dihydroxy-13-methoxy-5,5,7,9,13-
pentamethyl-16-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-oxacyclohexadecane
-2,6-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/C28H45NO6S/c1-17-10-9-12-28(7,34-8)13-11-22(18(2)
14-21-16-36-20(4)29-21)35-24(31)15-23(30)27(5,6)26(33)19(3)25(17)32/h14,16-17,
19,22-23,25,30,32H,9-13,15H2,1-8H3/b18-14+/t17-,19+,22-,23-,25-,28+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KKVWMGVCAQPJPN-XUFVEPIBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 47, 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 "523.29675933"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H45NO6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "523.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CCCC(CCC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)
C)C)(C)OC"
},
{
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]1CCC[C@@](CC[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1
O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)(C)OC"
},
{
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 { 134, 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 "523.29675933"
}
},
count {
heavy-atom 36,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}