PC-Compounds ::= {
{
id {
id cid 60566335
},
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
},
element {
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,
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,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
17,
18,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
26,
26,
27,
28,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
17,
19,
14,
27,
30,
28,
31,
10,
12,
13,
11,
14,
40,
18,
19,
9,
10,
32,
33,
11,
34,
35,
36,
37,
38,
39,
15,
16,
41,
42,
43,
17,
21,
44,
22,
45,
18,
24,
20,
25,
26,
23,
46,
23,
47,
48,
49,
50,
51,
27,
52,
29,
53,
28,
29,
54,
55,
56,
57,
58,
59,
60
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 54071, 10, -4 },
{ 52791, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 104328, 10, -4 },
{ 66804, 10, -4 },
{ 37891, 10, -4 },
{ 88505, 10, -4 },
{ 82627, 10, -4 },
{ 9845, 10, -3 },
{ 72682, 10, -4 },
{ 114273, 10, -4 },
{ 10026, 10, -3 },
{ 56859, 10, -4 },
{ 120151, 10, -4 },
{ 11834, 10, -3 },
{ 50981, 10, -4 },
{ 40981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 130096, 10, -4 },
{ 128286, 10, -4 },
{ 134163, 10, -4 },
{ 35103, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 90214, 10, -4 },
{ 82932, 10, -4 },
{ 80918, 10, -4 },
{ 88199, 10, -4 },
{ 96741, 10, -4 },
{ 104022, 10, -4 },
{ 74391, 10, -4 },
{ 67109, 10, -4 },
{ 69326, 10, -4 },
{ 105924, 10, -4 },
{ 97739, 10, -4 },
{ 94596, 10, -4 },
{ 117629, 10, -4 },
{ 114696, 10, -4 },
{ 13374, 10, -3 },
{ 130807, 10, -4 },
{ 14033, 10, -3 },
{ 40119, 10, -4 },
{ 31459, 10, -4 },
{ 30087, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 }
},
y {
{ 1504, 10, -4 },
{ 2824, 10, -3 },
{ -34374, 10, -4 },
{ -44374, 10, -4 },
{ 40239, 10, -4 },
{ 18059, 10, -4 },
{ 1504, 10, -4 },
{ 33194, 10, -4 },
{ 25104, 10, -4 },
{ 32149, 10, -4 },
{ 26149, 10, -4 },
{ 39194, 10, -4 },
{ 49374, 10, -4 },
{ 19104, 10, -4 },
{ 47284, 10, -4 },
{ 30058, 10, -4 },
{ 11014, 10, -4 },
{ 11014, 10, -4 },
{ -4374, 10, -4 },
{ -14374, 10, -4 },
{ 46238, 10, -4 },
{ 29013, 10, -4 },
{ 37103, 10, -4 },
{ 19104, 10, -4 },
{ -19374, 10, -4 },
{ -19374, 10, -4 },
{ -29374, 10, -4 },
{ -34374, 10, -4 },
{ -29374, 10, -4 },
{ -29374, 10, -4 },
{ -49374, 10, -4 },
{ 39154, 10, -4 },
{ 35912, 10, -4 },
{ 19144, 10, -4 },
{ 22386, 10, -4 },
{ 26189, 10, -4 },
{ 29431, 10, -4 },
{ 32109, 10, -4 },
{ 28867, 10, -4 },
{ 12395, 10, -4 },
{ 51896, 10, -4 },
{ 55038, 10, -4 },
{ 46853, 10, -4 },
{ 52948, 10, -4 },
{ 25042, 10, -4 },
{ 51254, 10, -4 },
{ 23349, 10, -4 },
{ 36455, 10, -4 },
{ 22748, 10, -4 },
{ 2412, 10, -3 },
{ 1546, 10, -3 },
{ -16274, 10, -4 },
{ -16274, 10, -4 },
{ -32474, 10, -4 },
{ -24005, 10, -4 },
{ -26274, 10, -4 },
{ -34744, 10, -4 },
{ -54744, 10, -4 },
{ -52474, 10, -4 },
{ -44005, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
7,
7,
12,
12,
15,
16,
17,
20,
20,
21,
22,
25,
26,
27,
28
},
aid2 {
17,
19,
18,
19,
15,
16,
21,
22,
18,
25,
26,
23,
23,
27,
29,
28,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 546, 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 6
},
{
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 1
},
{
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 10
},
{
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 '00000371E07B30004000000000000000000000000001600000003060
0000000000000001D000001E04100000000C0CC1DE0632C793C81408AC032572540082F8A0652A
380898B53EECD80D26BAE4F19B8431AA64D611EAE947B0D0120E20000100000040004000020000
008000000000000000'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 "2-(3,4-dimethoxyphenyl)-4-methyl-N-[4-(N-methylanilino)but
yl]thiazole-5-carboxamide"
},
{
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 "2-(3,4-dimethoxyphenyl)-4-methyl-N-[4-(N-methylanilino)but
yl]-5-thiazolecarboxamide"
},
{
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 "2-(3,4-dimethoxyphenyl)-4-methyl-N-[4-(N-met
hylanilino)butyl]-1,3-thiazole-5-carboxamide"
},
{
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 "2-(3,4-dimethoxyphenyl)-4-methyl-N-[4-(N-methylanilino)but
yl]-1,3-thiazole-5-carboxamide"
},
{
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 "2-(3,4-dimethoxyphenyl)-4-methyl-N-[4-[methyl(phenyl)amino
]butyl]-1,3-thiazole-5-carboxamide"
},
{
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 "2-(3,4-dimethoxyphenyl)-4-methyl-N-[4-(N-methylanilino)but
yl]thiazole-5-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H29N3O3S/c1-17-22(31-24(26-17)18-12-13-20(29-3
)21(16-18)30-4)23(28)25-14-8-9-15-27(2)19-10-6-5-7-11-19/h5-7,10-13,16H,8-9,14
-15H2,1-4H3,(H,25,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YXUFIJDOXPWVOG-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 51, 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 "439.19296297"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H29N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "439.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(SC(=N1)C2=CC(=C(C=C2)OC)OC)C(=O)NCCCCN(C)C3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(SC(=N1)C2=CC(=C(C=C2)OC)OC)C(=O)NCCCCN(C)C3=CC=CC=C3"
},
{
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 { 919, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "439.19296297"
}
},
count {
heavy-atom 31,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}