PC-Compounds ::= {
{
id {
id cid 60571217
},
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
},
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,
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,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
12,
12,
12,
13,
14,
14,
15,
15,
16,
17,
17,
18,
19,
20,
21,
21,
22,
22,
23,
24,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
16,
18,
11,
23,
26,
24,
27,
8,
11,
12,
13,
16,
19,
20,
9,
10,
28,
14,
15,
29,
30,
31,
13,
32,
33,
34,
18,
19,
35,
20,
36,
17,
21,
22,
37,
38,
39,
23,
40,
25,
41,
24,
25,
42,
43,
44,
45,
46,
47,
48
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 9,
bottom 10,
below 28,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 54071, 10, -4 },
{ 25158, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3917, 10, -3 },
{ 37891, 10, -4 },
{ 45494, 10, -4 },
{ 33292, 10, -4 },
{ 3736, 10, -3 },
{ 23347, 10, -4 },
{ 35103, 10, -4 },
{ 49116, 10, -4 },
{ 40981, 10, -4 },
{ 31482, 10, -4 },
{ 47305, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 50981, 10, -4 },
{ 35549, 10, -4 },
{ 51372, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 30771, 10, -4 },
{ 22699, 10, -4 },
{ 17181, 10, -4 },
{ 23995, 10, -4 },
{ 49764, 10, -4 },
{ 55282, 10, -4 },
{ 48467, 10, -4 },
{ 25316, 10, -4 },
{ 50949, 10, -4 },
{ 54625, 10, -4 },
{ 31905, 10, -4 },
{ 57538, 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 {
{ -5677, 10, -4 },
{ 10878, 10, -4 },
{ -41555, 10, -4 },
{ -51555, 10, -4 },
{ 21059, 10, -4 },
{ -5677, 10, -4 },
{ 56555, 10, -4 },
{ 29149, 10, -4 },
{ 38284, 10, -4 },
{ 28104, 10, -4 },
{ 11923, 10, -4 },
{ 22104, 10, -4 },
{ 3833, 10, -4 },
{ 46374, 10, -4 },
{ 3933, 10, -3 },
{ -11555, 10, -4 },
{ -21555, 10, -4 },
{ 3833, 10, -4 },
{ 5551, 10, -3 },
{ 48465, 10, -4 },
{ -26555, 10, -4 },
{ -26555, 10, -4 },
{ -36555, 10, -4 },
{ -41555, 10, -4 },
{ -36555, 10, -4 },
{ -36555, 10, -4 },
{ -56555, 10, -4 },
{ 23485, 10, -4 },
{ 3427, 10, -3 },
{ 27456, 10, -4 },
{ 21938, 10, -4 },
{ 15938, 10, -4 },
{ 22752, 10, -4 },
{ 2827, 10, -3 },
{ 45726, 10, -4 },
{ 34314, 10, -4 },
{ 8849, 10, -4 },
{ 60526, 10, -4 },
{ 49113, 10, -4 },
{ -23455, 10, -4 },
{ -23455, 10, -4 },
{ -39655, 10, -4 },
{ -31186, 10, -4 },
{ -33455, 10, -4 },
{ -41925, 10, -4 },
{ -61925, 10, -4 },
{ -59655, 10, -4 },
{ -51186, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
6,
6,
7,
7,
8,
9,
9,
13,
14,
15,
17,
17,
21,
22,
23,
24
},
aid2 {
16,
18,
13,
16,
19,
20,
10,
14,
15,
18,
19,
20,
21,
22,
23,
25,
24,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 489, 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 0
},
{
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 6
},
{
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 '00000371E07B30004000000000000000000000000001600000003C40
0000000000000001F000001E04000000000C2CC5DE06BE8793081408AC033577540082F8A0772A
3808D835BEECD80D66E2E4B1BB94302A64C611EAE887B0D0120E20000100000040004000020000
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)-N-methyl-N-[1-(4-pyridyl)ethyl]thi
azole-4-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)-N-methyl-N-(1-pyridin-4-ylethyl)-4
-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)-N-methyl-N-(1-pyridi
n-4-ylethyl)-1,3-thiazole-4-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)-N-methyl-N-(1-pyridin-4-ylethyl)-1
,3-thiazole-4-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)-N-methyl-N-(1-pyridin-4-ylethyl)-1
,3-thiazole-4-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)-N-methyl-N-[1-(4-pyridyl)ethyl]thi
azole-4-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/C20H21N3O3S/c1-13(14-7-9-21-10-8-14)23(2)20(24)16
-12-27-19(22-16)15-5-6-17(25-3)18(11-15)26-4/h5-13H,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VVYCFVLJHIOABQ-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 { 32, 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 "383.13036271"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H21N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "383.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1=CC=NC=C1)N(C)C(=O)C2=CSC(=N2)C3=CC(=C(C=C3)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(C1=CC=NC=C1)N(C)C(=O)C2=CSC(=N2)C3=CC(=C(C=C3)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 { 928, 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 "383.13036271"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}