PC-Compounds ::= {
{
id {
id cid 55593384
},
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,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
20,
21,
23,
24,
25,
25,
26,
26,
27
},
aid2 {
21,
22,
11,
24,
27,
23,
8,
9,
11,
19,
22,
22,
23,
45,
10,
12,
17,
28,
29,
15,
18,
13,
14,
30,
19,
31,
32,
16,
20,
16,
33,
34,
35,
36,
37,
38,
39,
40,
21,
41,
42,
43,
44,
24,
25,
26,
46,
27,
47,
48
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
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,
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,
46,
47,
48
},
conformers {
{
x {
{ 70468, 10, -4 },
{ 54641, 10, -4 },
{ 78548, 10, -4 },
{ 85358, 10, -4 },
{ 3732, 10, -3 },
{ 55686, 10, -4 },
{ 69535, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63776, 10, -4 },
{ 65468, 10, -4 },
{ 7948, 10, -3 },
{ 83548, 10, -4 },
{ 93329, 10, -4 },
{ 94374, 10, -4 },
{ 85239, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 5135, 10, -3 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 23291, 10, -4 },
{ 3732, 10, -3 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 },
{ 65066, 10, -4 },
{ 65891, 10, -4 },
{ 97937, 10, -4 },
{ 99744, 10, -4 },
{ 8395, 10, -3 }
},
y {
{ 4648, 10, -4 },
{ -18716, 10, -4 },
{ 41285, 10, -4 },
{ 15399, 10, -4 },
{ -18716, 10, -4 },
{ 11229, 10, -4 },
{ 22444, 10, -4 },
{ -28716, 10, -4 },
{ -13716, 10, -4 },
{ -33716, 10, -4 },
{ -13716, 10, -4 },
{ -33716, 10, -4 },
{ -3716, 10, -4 },
{ -43716, 10, -4 },
{ -43716, 10, -4 },
{ -48716, 10, -4 },
{ -3716, 10, -4 },
{ -28716, 10, -4 },
{ 1284, 10, -4 },
{ -48716, 10, -4 },
{ -2783, 10, -4 },
{ 13308, 10, -4 },
{ 23489, 10, -4 },
{ 32624, 10, -4 },
{ 34704, 10, -4 },
{ 44649, 10, -4 },
{ 48716, 10, -4 },
{ -12639, 10, -4 },
{ -19542, 10, -4 },
{ -30616, 10, -4 },
{ 211, 10, -3 },
{ -4793, 10, -4 },
{ -46816, 10, -4 },
{ -54916, 10, -4 },
{ -3716, 10, -4 },
{ 2484, 10, -4 },
{ -3716, 10, -4 },
{ -23347, 10, -4 },
{ -25616, 10, -4 },
{ -34086, 10, -4 },
{ -54086, 10, -4 },
{ -51816, 10, -4 },
{ -43347, 10, -4 },
{ -8848, 10, -4 },
{ 2746, 10, -3 },
{ 30555, 10, -4 },
{ 47749, 10, -4 },
{ 54781, 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,
10,
12,
14,
15,
19,
24,
25,
26
},
aid2 {
21,
22,
24,
27,
19,
22,
10,
12,
15,
14,
16,
16,
21,
25,
26,
27
}
}
}
}
}
},
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 { 533, 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
39098815FE6CC88E263AE4FDBF873928ECC713D8E9A79897020E40000040000200008000008000
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-2,5-dimethyl-anilino)-2-oxo-ethyl]thiazol
-2-yl]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-2,5-dimethylanilino)-2-oxoethyl]-2-thiazo
lyl]-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-2,5-dimethylanilino)-2-oxoe
thyl]-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-2,5-dimethylanilino)-2-oxoethyl]-1,3-thia
zol-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-[(2,5-dimethylphenyl)-ethyl-amino]-2-oxidanylidene
-ethyl]-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-2,5-dimethyl-anilino)-2-keto-ethyl]thiazo
l-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/C20H21N3O3S/c1-4-23(16-10-13(2)7-8-14(16)3)18(24)
11-15-12-27-20(21-15)22-19(25)17-6-5-9-26-17/h5-10,12H,4,11H2,1-3H3,(H,21,22,2
5)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YDCWKIXOJCAYPR-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 { 36, 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 "CCN(C1=C(C=CC(=C1)C)C)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=C(C=CC(=C1)C)C)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 "383.13036271"
}
},
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
}
}
}