PC-Compounds ::= {
{
id {
id cid 55551260
},
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
},
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,
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,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
20,
22,
23,
24,
24,
25,
25,
26
},
aid2 {
20,
21,
10,
23,
26,
22,
8,
9,
10,
14,
21,
21,
22,
42,
11,
13,
15,
27,
28,
12,
16,
17,
14,
29,
30,
18,
31,
20,
32,
33,
34,
19,
35,
36,
37,
38,
19,
39,
40,
41,
23,
24,
25,
43,
26,
44,
45
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
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
},
conformers {
{
x {
{ 65468, 10, -4 },
{ 54641, 10, -4 },
{ 102927, 10, -4 },
{ 82224, 10, -4 },
{ 3732, 10, -3 },
{ 63776, 10, -4 },
{ 80413, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 55686, 10, -4 },
{ 70468, 10, -4 },
{ 86291, 10, -4 },
{ 96236, 10, -4 },
{ 101236, 10, -4 },
{ 111018, 10, -4 },
{ 112063, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 5135, 10, -3 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 23291, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 51079, 10, -4 },
{ 82935, 10, -4 },
{ 98714, 10, -4 },
{ 115625, 10, -4 },
{ 117432, 10, -4 }
},
y {
{ 27252, 10, -4 },
{ -4772, 10, -4 },
{ 32023, 10, -4 },
{ 34772, 10, -4 },
{ -4772, 10, -4 },
{ 1116, 10, -3 },
{ 17547, 10, -4 },
{ -14772, 10, -4 },
{ 228, 10, -4 },
{ 228, 10, -4 },
{ -19772, 10, -4 },
{ 10228, 10, -4 },
{ -19772, 10, -4 },
{ 15228, 10, -4 },
{ 10228, 10, -4 },
{ -29772, 10, -4 },
{ -14772, 10, -4 },
{ -29772, 10, -4 },
{ -34772, 10, -4 },
{ 25173, 10, -4 },
{ 18592, 10, -4 },
{ 25637, 10, -4 },
{ 24592, 10, -4 },
{ 15931, 10, -4 },
{ 1801, 10, -3 },
{ 27956, 10, -4 },
{ 1304, 10, -4 },
{ -5598, 10, -4 },
{ 16054, 10, -4 },
{ 9151, 10, -4 },
{ -16672, 10, -4 },
{ 10228, 10, -4 },
{ 16428, 10, -4 },
{ 10228, 10, -4 },
{ -32872, 10, -4 },
{ -9403, 10, -4 },
{ -11672, 10, -4 },
{ -20142, 10, -4 },
{ -32872, 10, -4 },
{ -40972, 10, -4 },
{ 29322, 10, -4 },
{ 11883, 10, -4 },
{ 10267, 10, -4 },
{ 13862, 10, -4 },
{ 31056, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
3,
3,
6,
6,
8,
8,
11,
13,
14,
16,
18,
23,
24,
25
},
aid2 {
20,
21,
23,
26,
14,
21,
11,
13,
16,
18,
20,
19,
19,
24,
25,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 504, 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 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 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 '00000371E07B30004000000000000000000000000001624000003000
0000000000000001F000001E04100000000C0CE5DE06B3D593C81448AC03AD72F40282F8A9652A
39098815FE6CC88E263AE4FDBF873928ECC713D8E9A79897020E00000000000200000000000000
040000000000000000'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 "N-[4-[2-(N-ethyl-2-methyl-anilino)-2-oxo-ethyl]thiazol-2-y
l]furan-2-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 "N-[4-[2-(N-ethyl-2-methylanilino)-2-oxoethyl]-2-thiazolyl]
-2-furancarboxamide"
},
{
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 "N-[4-[2-(N-ethyl-2-methylanilino)-2-oxoethyl
]-1,3-thiazol-2-yl]furan-2-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 "N-[4-[2-(N-ethyl-2-methylanilino)-2-oxoethyl]-1,3-thiazol-
2-yl]furan-2-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 "N-[4-[2-[ethyl-(2-methylphenyl)amino]-2-oxidanylidene-ethy
l]-1,3-thiazol-2-yl]furan-2-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 "N-[4-[2-(N-ethyl-2-methyl-anilino)-2-keto-ethyl]thiazol-2-
yl]-2-furamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H19N3O3S/c1-3-22(15-8-5-4-7-13(15)2)17(23)11-1
4-12-26-19(20-14)21-18(24)16-9-6-10-25-16/h4-10,12H,3,11H2,1-2H3,(H,20,21,24)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FVAMHGXSRRXFKQ-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 "369.11471265"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H19N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "369.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(C1=CC=CC=C1C)C(=O)CC2=CSC(=N2)NC(=O)C3=CC=CO3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(C1=CC=CC=C1C)C(=O)CC2=CSC(=N2)NC(=O)C3=CC=CO3"
},
{
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 { 104, 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 "369.11471265"
}
},
count {
heavy-atom 26,
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
}
}
}