PC-Compounds ::= {
{
id {
id cid 60622003
},
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
},
element {
s,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
9,
11,
11,
11,
13,
13,
14,
14,
15,
15,
15,
16,
17,
17,
17,
18,
18,
19,
20,
21,
21,
22,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
12,
16,
10,
22,
26,
23,
27,
8,
10,
15,
9,
12,
9,
10,
28,
29,
13,
14,
16,
12,
18,
21,
19,
30,
20,
31,
32,
33,
34,
35,
19,
20,
25,
22,
36,
37,
38,
24,
39,
23,
24,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
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
},
conformers {
{
x {
{ 54071, 10, -4 },
{ 49116, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 33292, 10, -4 },
{ 37891, 10, -4 },
{ 35103, 10, -4 },
{ 3736, 10, -3 },
{ 40981, 10, -4 },
{ 3917, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 47305, 10, -4 },
{ 31482, 10, -4 },
{ 23347, 10, -4 },
{ 50981, 10, -4 },
{ 45494, 10, -4 },
{ 3732, 10, -3 },
{ 51372, 10, -4 },
{ 35549, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 49562, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 29963, 10, -4 },
{ 30796, 10, -4 },
{ 50949, 10, -4 },
{ 25316, 10, -4 },
{ 22699, 10, -4 },
{ 17181, 10, -4 },
{ 23995, 10, -4 },
{ 54625, 10, -4 },
{ 31951, 10, -4 },
{ 57538, 10, -4 },
{ 31905, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 55226, 10, -4 },
{ 52084, 10, -4 },
{ 43898, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 }
},
y {
{ -10245, 10, -4 },
{ 17536, 10, -4 },
{ -46123, 10, -4 },
{ -56123, 10, -4 },
{ 24581, 10, -4 },
{ -10245, 10, -4 },
{ 7356, 10, -4 },
{ 33717, 10, -4 },
{ -735, 10, -4 },
{ 16491, 10, -4 },
{ -26123, 10, -4 },
{ -16123, 10, -4 },
{ 34762, 10, -4 },
{ 41807, 10, -4 },
{ 23536, 10, -4 },
{ -735, 10, -4 },
{ 51988, 10, -4 },
{ -31123, 10, -4 },
{ 43897, 10, -4 },
{ 50942, 10, -4 },
{ -31123, 10, -4 },
{ -41123, 10, -4 },
{ -46123, 10, -4 },
{ -41123, 10, -4 },
{ 61123, 10, -4 },
{ -41123, 10, -4 },
{ -61123, 10, -4 },
{ 10823, 10, -4 },
{ 2896, 10, -4 },
{ 29746, 10, -4 },
{ 41159, 10, -4 },
{ 29702, 10, -4 },
{ 22888, 10, -4 },
{ 1737, 10, -3 },
{ 4281, 10, -4 },
{ -28023, 10, -4 },
{ 44546, 10, -4 },
{ 55958, 10, -4 },
{ -28023, 10, -4 },
{ -44223, 10, -4 },
{ 58601, 10, -4 },
{ 66787, 10, -4 },
{ 63645, 10, -4 },
{ -35754, 10, -4 },
{ -38023, 10, -4 },
{ -46492, 10, -4 },
{ -66492, 10, -4 },
{ -64223, 10, -4 },
{ -55754, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
6,
6,
8,
8,
9,
11,
11,
13,
14,
17,
17,
18,
21,
22,
23
},
aid2 {
12,
16,
9,
12,
13,
14,
16,
18,
21,
19,
20,
19,
20,
22,
24,
23,
24
}
}
}
}
}
},
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 { 484, 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 5
},
{
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 '00000371E07B30004000000000000000000000000001600000003060
0000000000000001D000001E04000000000C0C85DE06B2C793081408AC032572540082F8A0612A
380888353EEC980D26BAE4F59B84302A64C611EAE807B0D0120E28000100000040005000020000
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-methyl-N-(p-toly
l)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-(4-meth
ylphenyl)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-(4-methylphenyl)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-(4
-methylphenyl)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-(4
-methylphenyl)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-methyl-N-(p-toly
l)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/C21H22N2O3S/c1-14-5-8-17(9-6-14)23(2)20(24)12-16-
13-27-21(22-16)15-7-10-18(25-3)19(11-15)26-4/h5-11,13H,12H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DZTOXXFWCCJYSJ-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 { 39, 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 "382.13511374"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H22N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "382.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)N(C)C(=O)CC2=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 "CC1=CC=C(C=C1)N(C)C(=O)CC2=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 { 799, 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 "382.13511374"
}
},
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
}
}
}