PC-Compounds ::= {
{
id {
id cid 51202036
},
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
},
element {
s,
o,
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,
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,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
20,
21,
21,
22,
22,
23,
24,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
18,
20,
12,
13,
23,
26,
24,
27,
10,
12,
17,
9,
13,
33,
14,
18,
15,
16,
28,
13,
29,
30,
12,
14,
31,
32,
20,
34,
35,
36,
37,
38,
39,
40,
41,
42,
19,
21,
22,
43,
23,
44,
25,
45,
24,
25,
46,
47,
48,
49,
50,
51,
52
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 54345, 10, -4 },
{ 49389, 10, -4 },
{ 2181, 10, -3 },
{ 28934, 10, -4 },
{ 46254, 10, -4 },
{ 33566, 10, -4 },
{ 35823, 10, -4 },
{ 38164, 10, -4 },
{ 29945, 10, -4 },
{ 37634, 10, -4 },
{ 35377, 10, -4 },
{ 39444, 10, -4 },
{ 31756, 10, -4 },
{ 41254, 10, -4 },
{ 34013, 10, -4 },
{ 2, 10, 0 },
{ 23621, 10, -4 },
{ 46254, 10, -4 },
{ 46254, 10, -4 },
{ 51254, 10, -4 },
{ 37594, 10, -4 },
{ 54915, 10, -4 },
{ 37594, 10, -4 },
{ 46254, 10, -4 },
{ 54915, 10, -4 },
{ 20274, 10, -4 },
{ 54915, 10, -4 },
{ 27424, 10, -4 },
{ 42774, 10, -4 },
{ 4194, 10, -3 },
{ 30237, 10, -4 },
{ 3107, 10, -3 },
{ 41989, 10, -4 },
{ 39677, 10, -4 },
{ 36534, 10, -4 },
{ 28349, 10, -4 },
{ 19352, 10, -4 },
{ 13834, 10, -4 },
{ 20648, 10, -4 },
{ 22973, 10, -4 },
{ 17455, 10, -4 },
{ 24269, 10, -4 },
{ 54899, 10, -4 },
{ 32225, 10, -4 },
{ 60284, 10, -4 },
{ 60284, 10, -4 },
{ 23374, 10, -4 },
{ 14904, 10, -4 },
{ 17174, 10, -4 },
{ 51815, 10, -4 },
{ 60284, 10, -4 },
{ 58015, 10, -4 }
},
y {
{ -13768, 10, -4 },
{ 14014, 10, -4 },
{ 37239, 10, -4 },
{ -49646, 10, -4 },
{ -59646, 10, -4 },
{ 21059, 10, -4 },
{ 4742, 10, -3 },
{ -13768, 10, -4 },
{ 5551, 10, -3 },
{ 30194, 10, -4 },
{ 3833, 10, -4 },
{ 12969, 10, -4 },
{ 38284, 10, -4 },
{ -4257, 10, -4 },
{ 64646, 10, -4 },
{ 54465, 10, -4 },
{ 20014, 10, -4 },
{ -19646, 10, -4 },
{ -29646, 10, -4 },
{ -4257, 10, -4 },
{ -34646, 10, -4 },
{ -34646, 10, -4 },
{ -44646, 10, -4 },
{ -49646, 10, -4 },
{ -44646, 10, -4 },
{ -44646, 10, -4 },
{ -64646, 10, -4 },
{ 49846, 10, -4 },
{ 26727, 10, -4 },
{ 34654, 10, -4 },
{ 73, 10, -2 },
{ -627, 10, -4 },
{ 48068, 10, -4 },
{ 62124, 10, -4 },
{ 70309, 10, -4 },
{ 67167, 10, -4 },
{ 60631, 10, -4 },
{ 53817, 10, -4 },
{ 48299, 10, -4 },
{ 2618, 10, -3 },
{ 19365, 10, -4 },
{ 13847, 10, -4 },
{ 759, 10, -4 },
{ -31546, 10, -4 },
{ -31546, 10, -4 },
{ -47745, 10, -4 },
{ -39276, 10, -4 },
{ -41546, 10, -4 },
{ -50015, 10, -4 },
{ -70015, 10, -4 },
{ -67746, 10, -4 },
{ -59276, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
8,
8,
14,
19,
19,
21,
22,
23,
24
},
aid2 {
18,
20,
14,
18,
20,
21,
22,
23,
25,
24,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 505, 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 8
},
{
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 '00000371E07B38004000000000000000000000000001600000003000
0000000000000001C000001E04100000000C2CC5DE06B28793C81408AC032572540082F8A0612A
380888B5BEAC980D66BAA4F53B94302A64D611AAA807B0D0120E20000100000040004000020000
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-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[2-(isopropylami
no)-2-oxo-ethyl]-N-methyl-acetamide"
},
{
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-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-N-methyl-N-[2-oxo-
2-(propan-2-ylamino)ethyl]acetamide"
},
{
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-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-meth
yl-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide"
},
{
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-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-methyl-N-[2
-oxo-2-(propan-2-ylamino)ethyl]acetamide"
},
{
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-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-methyl-N-[2
-oxidanylidene-2-(propan-2-ylamino)ethyl]ethanamide"
},
{
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-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[2-(isopropylami
no)-2-keto-ethyl]-N-methyl-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H25N3O4S/c1-12(2)20-17(23)10-22(3)18(24)9-14-1
1-27-19(21-14)13-6-7-15(25-4)16(8-13)26-5/h6-8,11-12H,9-10H2,1-5H3,(H,20,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RJBMPSODDBLETC-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 { 21, 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 "391.15657746"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H25N3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "391.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)NC(=O)CN(C)C(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)NC(=O)CN(C)C(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)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 { 109, 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 "391.15657746"
}
},
count {
heavy-atom 27,
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
}
}
}