PC-Compounds ::= {
{
id {
id cid 71231478
},
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
},
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,
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,
6,
6,
7,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
15,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
27,
29,
29,
30,
30,
30,
31,
31,
32,
33,
34,
35,
35,
35
},
aid2 {
33,
34,
10,
68,
18,
69,
26,
28,
16,
19,
70,
28,
32,
34,
10,
13,
20,
36,
11,
37,
16,
21,
38,
16,
18,
23,
24,
14,
39,
40,
17,
41,
42,
17,
19,
27,
43,
44,
45,
25,
46,
22,
47,
48,
49,
50,
51,
52,
53,
26,
54,
55,
56,
57,
58,
59,
60,
61,
28,
62,
63,
29,
64,
65,
66,
67,
30,
31,
71,
72,
73,
32,
74,
33,
75,
35,
76,
77,
78
},
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,
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
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 20,
bottom 13,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 9,
bottom 11,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 21,
bottom 16,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 17,
top 19,
bottom 27,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 3,
top 25,
bottom 12,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 6,
top 15,
bottom 22,
below 47,
parity any,
type tetrahedral
},
tetrahedral {
center 26,
above 4,
top 22,
bottom 29,
below 64,
parity clockwise,
type tetrahedral
},
planar {
left 29,
ltop 26,
lbottom 30,
right 31,
rtop 74,
rbottom 32,
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
},
conformers {
{
x {
{ 68301, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 55211, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 70372, 10, -4 },
{ 60713, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 71391, 10, -4 },
{ 58301, 10, -4 },
{ 52423, 10, -4 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 2866, 10, -3 },
{ 30781, 10, -4 },
{ 34766, 10, -4 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 65988, 10, -4 },
{ 74756, 10, -4 },
{ 74756, 10, -4 },
{ 54724, 10, -4 },
{ 59108, 10, -4 },
{ 66702, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 6001, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 4269, 10, -3 },
{ 85991, 10, -4 },
{ 31951, 10, -4 },
{ 49081, 10, -4 },
{ 40611, 10, -4 },
{ 42881, 10, -4 },
{ 68671, 10, -4 },
{ 77288, 10, -4 },
{ 57439, 10, -4 },
{ 48779, 10, -4 },
{ 47408, 10, -4 }
},
y {
{ 38649, 10, -4 },
{ -21739, 10, -4 },
{ -36739, 10, -4 },
{ -6739, 10, -4 },
{ -21739, 10, -4 },
{ 8261, 10, -4 },
{ -11739, 10, -4 },
{ 29139, 10, -4 },
{ -36739, 10, -4 },
{ -31739, 10, -4 },
{ -36739, 10, -4 },
{ -36739, 10, -4 },
{ -31739, 10, -4 },
{ -21739, 10, -4 },
{ -6739, 10, -4 },
{ -31739, 10, -4 },
{ -16739, 10, -4 },
{ -31739, 10, -4 },
{ -1739, 10, -4 },
{ -46739, 10, -4 },
{ -46739, 10, -4 },
{ -6739, 10, -4 },
{ -4381, 10, -3 },
{ -46399, 10, -4 },
{ -21739, 10, -4 },
{ -1739, 10, -4 },
{ -1739, 10, -4 },
{ -16739, 10, -4 },
{ 8261, 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 },
{ -539, 10, -4 },
{ -22565, 10, -4 },
{ -15663, 10, -4 },
{ -28639, 10, -4 },
{ 1361, 10, -4 },
{ -46739, 10, -4 },
{ -52939, 10, -4 },
{ -46739, 10, -4 },
{ -46739, 10, -4 },
{ -52939, 10, -4 },
{ -46739, 10, -4 },
{ -11489, 10, -4 },
{ -11489, 10, -4 },
{ -48194, 10, -4 },
{ -48194, 10, -4 },
{ -39426, 10, -4 },
{ -44794, 10, -4 },
{ -52387, 10, -4 },
{ -48003, 10, -4 },
{ -22816, 10, -4 },
{ -15913, 10, -4 },
{ 1361, 10, -4 },
{ 363, 10, -3 },
{ 1361, 10, -4 },
{ -7109, 10, -4 },
{ -18639, 10, -4 },
{ -33639, 10, -4 },
{ 11361, 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-down,
wedge-down,
wavy,
wedge-up,
aromatic
},
aid1 {
1,
1,
8,
8,
9,
10,
11,
15,
18,
19,
26,
32
},
aid2 {
33,
34,
32,
34,
20,
2,
21,
27,
3,
6,
29,
33
}
}
}
}
}
},
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 { 756, 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 3
},
{
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 '00000371F07A38004000000000000000000000000001600000000000
00000000000000018000001E04000800000F1CA5D602A28912081608AC03A4F24C0082F0A0610A
38008815102018081416A0210002500005A000A8A00788EEE4AF00000000000000000000000000
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,13S,16S)-4,8,14-trihydroxy-5,5,7,9,13-pentame
thyl-16-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-oxacyclohexadecane-2,6-di
one"
},
{
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,13S,16S)-4,8,14-trihydroxy-5,5,7,9,13-pentame
thyl-16-[(E)-1-(2-methyl-4-thiazolyl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-di
one"
},
{
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,13S,16S
)-4,8,14-trihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-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,13S,16S)-4,8,14-trihydroxy-5,5,7,9,13-pentame
thyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-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,13S,16S)-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-
methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8,14-tris(oxidanyl)-1-oxacyclohexade
cane-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,13S,16S)-4,8,14-trihydroxy-5,5,7,9,13-pentame
thyl-16-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-oxacyclohexadecane-2,6-qu
inone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H43NO6S/c1-15-9-8-10-16(2)25(32)18(4)26(33)27(
6,7)23(30)13-24(31)34-22(12-21(15)29)17(3)11-20-14-35-19(5)28-20/h11,14-16,18,
21-23,25,29-30,32H,8-10,12-13H2,1-7H3/b17-11+/t15-,16-,18+,21?,22-,23-,25-/m0/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KXMLFKBLQSWEFM-KNBMEYGJSA-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 "509.28110926"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H43NO6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "509.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CCCC(C(C(C(=O)C(C(CC(=O)OC(CC1O)C(=CC2=CSC(=N2)C)C)O)(C
)C)C)O)C"
},
{
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@@H](C(C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H
]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)O)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 { 145, 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 "509.28110926"
}
},
count {
heavy-atom 35,
atom-chiral 7,
atom-chiral-def 6,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}