PC-Compounds ::= {
{
id {
id cid 68412194
},
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
},
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,
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,
11,
13,
13,
14,
14,
14,
15,
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,
27,
28,
28,
29,
29,
29,
30,
30,
31,
32,
33,
34,
34,
34
},
aid2 {
32,
33,
10,
59,
13,
60,
12,
22,
24,
22,
31,
33,
12,
13,
15,
16,
10,
12,
17,
35,
11,
36,
14,
19,
37,
20,
38,
18,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
21,
50,
51,
52,
53,
54,
22,
55,
56,
23,
57,
58,
26,
27,
25,
28,
61,
26,
62,
63,
64,
65,
66,
67,
29,
30,
68,
69,
70,
31,
71,
32,
72,
34,
73,
74,
75
},
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,
double,
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 17,
bottom 12,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 11,
bottom 9,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 19,
bottom 14,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 20,
bottom 8,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 5,
top 25,
bottom 28,
below 61,
parity clockwise,
type tetrahedral
},
planar {
left 23,
ltop 21,
lbottom 27,
right 26,
rtop 25,
rbottom 64,
parity same,
type planar
},
planar {
left 28,
ltop 24,
lbottom 29,
right 30,
rtop 31,
rbottom 71,
parity any,
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
},
conformers {
{
x {
{ 92784, 10, -4 },
{ 2807, 10, -3 },
{ 47994, 10, -4 },
{ 2, 10, 0 },
{ 63637, 10, -4 },
{ 59154, 10, -4 },
{ 101119, 10, -4 },
{ 32247, 10, -4 },
{ 3673, 10, -3 },
{ 3673, 10, -3 },
{ 45391, 10, -4 },
{ 29659, 10, -4 },
{ 41907, 10, -4 },
{ 54051, 10, -4 },
{ 22247, 10, -4 },
{ 27247, 10, -4 },
{ 45969, 10, -4 },
{ 54051, 10, -4 },
{ 45391, 10, -4 },
{ 46907, 10, -4 },
{ 62711, 10, -4 },
{ 56566, 10, -4 },
{ 71371, 10, -4 },
{ 73637, 10, -4 },
{ 80032, 10, -4 },
{ 80032, 10, -4 },
{ 71371, 10, -4 },
{ 77544, 10, -4 },
{ 71525, 10, -4 },
{ 87469, 10, -4 },
{ 91375, 10, -4 },
{ 86224, 10, -4 },
{ 10199, 10, -3 },
{ 110561, 10, -4 },
{ 41885, 10, -4 },
{ 31361, 10, -4 },
{ 5076, 10, -3 },
{ 39914, 10, -4 },
{ 60157, 10, -4 },
{ 56171, 10, -4 },
{ 22248, 10, -4 },
{ 16047, 10, -4 },
{ 22247, 10, -4 },
{ 21878, 10, -4 },
{ 24147, 10, -4 },
{ 32617, 10, -4 },
{ 43596, 10, -4 },
{ 51697, 10, -4 },
{ 48342, 10, -4 },
{ 47945, 10, -4 },
{ 5193, 10, -3 },
{ 51591, 10, -4 },
{ 45391, 10, -4 },
{ 39191, 10, -4 },
{ 40918, 10, -4 },
{ 46907, 10, -4 },
{ 58726, 10, -4 },
{ 66696, 10, -4 },
{ 2807, 10, -3 },
{ 54141, 10, -4 },
{ 70215, 10, -4 },
{ 83619, 10, -4 },
{ 85939, 10, -4 },
{ 85401, 10, -4 },
{ 77571, 10, -4 },
{ 71371, 10, -4 },
{ 65171, 10, -4 },
{ 66574, 10, -4 },
{ 67793, 10, -4 },
{ 76476, 10, -4 },
{ 91201, 10, -4 },
{ 80048, 10, -4 },
{ 107367, 10, -4 },
{ 115875, 10, -4 },
{ 113755, 10, -4 }
},
y {
{ -415, 10, -2 },
{ 32745, 10, -4 },
{ 636, 10, -3 },
{ 13262, 10, -4 },
{ -5751, 10, -4 },
{ -22481, 10, -4 },
{ -27632, 10, -4 },
{ 1015, 10, -4 },
{ 17745, 10, -4 },
{ 27745, 10, -4 },
{ 32745, 10, -4 },
{ 10674, 10, -4 },
{ -1574, 10, -4 },
{ 27745, 10, -4 },
{ 1015, 10, -4 },
{ -7646, 10, -4 },
{ 13918, 10, -4 },
{ 17745, 10, -4 },
{ 42745, 10, -4 },
{ -10234, 10, -4 },
{ 12745, 10, -4 },
{ -12822, 10, -4 },
{ 17745, 10, -4 },
{ -5751, 10, -4 },
{ 2745, 10, -4 },
{ 12745, 10, -4 },
{ 27745, 10, -4 },
{ -14956, 10, -4 },
{ -22942, 10, -4 },
{ -16176, 10, -4 },
{ -25381, 10, -4 },
{ -33953, 10, -4 },
{ -37594, 10, -4 },
{ -42745, 10, -4 },
{ 21189, 10, -4 },
{ 24645, 10, -4 },
{ 35845, 10, -4 },
{ 4297, 10, -4 },
{ 26668, 10, -4 },
{ 33571, 10, -4 },
{ 7215, 10, -4 },
{ 1015, 10, -4 },
{ -5185, 10, -4 },
{ -4546, 10, -4 },
{ -13015, 10, -4 },
{ -10746, 10, -4 },
{ 819, 10, -3 },
{ 11545, 10, -4 },
{ 19646, 10, -4 },
{ 18822, 10, -4 },
{ 11919, 10, -4 },
{ 42745, 10, -4 },
{ 48945, 10, -4 },
{ 42745, 10, -4 },
{ -11839, 10, -4 },
{ -16434, 10, -4 },
{ 7995, 10, -4 },
{ 7995, 10, -4 },
{ 38945, 10, -4 },
{ 5551, 10, -4 },
{ -10921, 10, -4 },
{ -2312, 10, -4 },
{ 4628, 10, -4 },
{ 15845, 10, -4 },
{ 27745, 10, -4 },
{ 33945, 10, -4 },
{ 27745, 10, -4 },
{ -19211, 10, -4 },
{ -27894, 10, -4 },
{ -26674, 10, -4 },
{ -11225, 10, -4 },
{ -34492, 10, -4 },
{ -48059, 10, -4 },
{ -45938, 10, -4 },
{ -37431, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
crossed,
aromatic
},
aid1 {
1,
1,
7,
7,
9,
10,
11,
13,
24,
28,
31
},
aid2 {
32,
33,
31,
33,
17,
2,
19,
3,
28,
30,
32
}
}
}
}
}
},
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 { 777, 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 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
38008815102018081416A0210002500005E000A8A00788EEE4AF00000000000000000000000000
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,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl
-16-[1-methyl-2-(2-methylthiazol-4-yl)vinyl]-1-oxacyclohexadec-13-ene-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,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl
-16-[1-(2-methyl-4-thiazolyl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-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,13Z,16S
)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)pr
op-1-en-2-yl]-1-oxacyclohexadec-13-ene-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,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl
-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-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,13Z,16S)-5,5,7,9,13-pentamethyl-16-[1-(2-meth
yl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(oxidanyl)-1-oxacyclohexadec-13-ene
-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,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl
-16-[1-methyl-2-(2-methylthiazol-4-yl)vinyl]-1-oxacyclohexadec-13-ene-2,6-quin
one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(
6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,
22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13?/t17-,19+,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 "XOZIUKBZLSUILX-DWOWXEJFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 5, 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 "491.27054458"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H41NO5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "491.7"
},
{
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"
},
{
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(=C\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O
)C)(C)C)O)C(=CC2=CSC(=N2)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 "491.27054458"
}
},
count {
heavy-atom 34,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 1,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}