PC-Compounds ::= {
{
id {
id cid 6437357
},
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
},
element {
s,
s,
o,
o,
o,
n,
n,
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,
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,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
15,
15,
15,
15,
16,
16,
17,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
24,
24,
24,
24,
25,
27,
27,
27,
28,
29,
29,
30,
30,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
18,
28,
23,
25,
10,
19,
12,
27,
26,
17,
23,
18,
20,
26,
65,
66,
10,
11,
12,
34,
13,
35,
36,
37,
38,
16,
14,
39,
17,
40,
18,
21,
22,
41,
26,
42,
25,
43,
44,
45,
23,
28,
46,
47,
48,
29,
49,
30,
32,
33,
50,
51,
52,
53,
54,
55,
31,
56,
31,
57,
58,
59,
60,
61,
62,
63,
64
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 11,
bottom 12,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 13,
bottom 9,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 18,
top 21,
bottom 22,
below 41,
parity any,
type tetrahedral
},
planar {
left 12,
ltop 4,
lbottom 9,
right 16,
rtop 42,
rbottom 26,
parity opposite,
type planar
},
planar {
left 13,
ltop 10,
lbottom 39,
right 14,
rtop 40,
rbottom 17,
parity opposite,
type planar
},
planar {
left 22,
ltop 15,
lbottom 49,
right 29,
rtop 56,
rbottom 31,
parity opposite,
type planar
},
planar {
left 30,
ltop 24,
lbottom 57,
right 31,
rtop 58,
rbottom 29,
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
},
conformers {
{
x {
{ 120856, 10, -4 },
{ 95165, 10, -4 },
{ 53543, 10, -4 },
{ 36601, 10, -4 },
{ 42839, 10, -4 },
{ 90165, 10, -4 },
{ 115856, 10, -4 },
{ 25896, 10, -4 },
{ 48191, 10, -4 },
{ 55622, 10, -4 },
{ 5027, 10, -3 },
{ 3868, 10, -3 },
{ 65133, 10, -4 },
{ 72564, 10, -4 },
{ 133457, 10, -4 },
{ 31249, 10, -4 },
{ 82075, 10, -4 },
{ 123946, 10, -4 },
{ 44033, 10, -4 },
{ 107766, 10, -4 },
{ 135536, 10, -4 },
{ 140888, 10, -4 },
{ 98255, 10, -4 },
{ 174772, 10, -4 },
{ 85165, 10, -4 },
{ 33328, 10, -4 },
{ 27091, 10, -4 },
{ 110856, 10, -4 },
{ 150399, 10, -4 },
{ 167341, 10, -4 },
{ 15783, 10, -3 },
{ 184283, 10, -4 },
{ 172693, 10, -4 },
{ 43583, 10, -4 },
{ 6023, 10, -3 },
{ 56334, 10, -4 },
{ 51559, 10, -4 },
{ 44206, 10, -4 },
{ 66422, 10, -4 },
{ 71275, 10, -4 },
{ 139353, 10, -4 },
{ 25352, 10, -4 },
{ 42117, 10, -4 },
{ 38136, 10, -4 },
{ 45949, 10, -4 },
{ 1416, 10, -2 },
{ 136825, 10, -4 },
{ 129471, 10, -4 },
{ 139599, 10, -4 },
{ 176061, 10, -4 },
{ 81521, 10, -4 },
{ 25175, 10, -4 },
{ 21194, 10, -4 },
{ 29007, 10, -4 },
{ 107212, 10, -4 },
{ 151688, 10, -4 },
{ 16863, 10, -3 },
{ 156541, 10, -4 },
{ 186199, 10, -4 },
{ 190179, 10, -4 },
{ 182367, 10, -4 },
{ 166629, 10, -4 },
{ 171404, 10, -4 },
{ 178758, 10, -4 },
{ 27186, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -17434, 10, -4 },
{ 4678, 10, -4 },
{ -14103, 10, -4 },
{ -10502, 10, -4 },
{ 18842, 10, -4 },
{ -10711, 10, -4 },
{ -2045, 10, -4 },
{ 22443, 10, -4 },
{ 2369, 10, -4 },
{ -4322, 10, -4 },
{ 12151, 10, -4 },
{ -721, 10, -4 },
{ -1232, 10, -4 },
{ -7923, 10, -4 },
{ -4833, 10, -4 },
{ 5971, 10, -4 },
{ -4833, 10, -4 },
{ -7923, 10, -4 },
{ -17194, 10, -4 },
{ -7923, 10, -4 },
{ 4949, 10, -4 },
{ -11524, 10, -4 },
{ -4833, 10, -4 },
{ -18726, 10, -4 },
{ 4678, 10, -4 },
{ 15752, 10, -4 },
{ -13592, 10, -4 },
{ -17434, 10, -4 },
{ -8434, 10, -4 },
{ -12035, 10, -4 },
{ -15125, 10, -4 },
{ -15636, 10, -4 },
{ -28508, 10, -4 },
{ 6518, 10, -4 },
{ -847, 10, -3 },
{ 10862, 10, -4 },
{ 18215, 10, -4 },
{ 1344, 10, -3 },
{ 4833, 10, -4 },
{ -13988, 10, -4 },
{ -2917, 10, -4 },
{ 4055, 10, -4 },
{ -11297, 10, -4 },
{ -19109, 10, -4 },
{ -2309, 10, -3 },
{ 366, 10, -3 },
{ 11013, 10, -4 },
{ 6238, 10, -4 },
{ -17589, 10, -4 },
{ -12662, 10, -4 },
{ 9694, 10, -4 },
{ -7696, 10, -4 },
{ -15508, 10, -4 },
{ -19489, 10, -4 },
{ -22449, 10, -4 },
{ -2369, 10, -4 },
{ -5971, 10, -4 },
{ -2119, 10, -3 },
{ -21533, 10, -4 },
{ -1372, 10, -3 },
{ -974, 10, -3 },
{ -27219, 10, -4 },
{ -34572, 10, -4 },
{ -29797, 10, -4 },
{ 28508, 10, -4 },
{ 20528, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wavy,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
6,
6,
7,
7,
9,
10,
15,
17,
20
},
aid2 {
18,
28,
23,
25,
17,
23,
18,
20,
11,
3,
21,
25,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 738, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 12
},
{
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 "2021.10.14"
},
value binary '00000371F07B3000600000000000000000000000000162C000000000
0000000000000001E000001E04100000000D1CA5D602A28112481408AC012572540082F8A0612A
38088834302458084480A0210014100805D000A8A1060000000800000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2E,4R,5S,6E)-7-[2-[2-[(2E,4E)-1,6-dimethylhepta-2,4-dieny
l]thiazol-4-yl]thiazol-4-yl]-3,5-dimethoxy-4-methyl-hepta-2,6-dienamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-[(3E,5E)-7-me
thylocta-3,5-dien-2-yl]-4-thiazolyl]-4-thiazolyl]hepta-2,6-dienamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2E,4R,5S,6E)-3,5-dimethoxy-4-
methyl-7-[2-[2-[(3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-
4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-[(3E,5E)-7-me
thylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-[(3E,5E)-7-me
thylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2E,4R,5S,6E)-7-[2-[2-[(2E,4E)-1,6-dimethylhepta-2,4-dieny
l]thiazol-4-yl]thiazol-4-yl]-3,5-dimethoxy-4-methyl-hepta-2,6-dienamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33
-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(
H2,26,29)/b9-7+,10-8+,12-11+,22-13+/t17?,18-,21+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XKTFQMCPGMTBMD-YCSHSZEBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 48, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "487.19633427"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H33N3O3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "487.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)C=CC=CC(C)C1=NC(=CS1)C2=NC(=CS2)C=CC(C(C)C(=CC(=O)N)O
C)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]([C@H](/C=C/C1=CSC(=N1)C2=CSC(=N2)C(C)/C=C/C=C/C(C)C
)OC)/C(=C\C(=O)N)/OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 144, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "487.19633427"
}
},
count {
heavy-atom 33,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}