PC-Compounds ::= {
{
id {
id cid 56351946
},
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,
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,
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,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
17,
17,
18,
19,
20,
21,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
29,
29
},
aid2 {
15,
16,
12,
16,
26,
29,
20,
30,
10,
12,
16,
17,
20,
39,
30,
48,
49,
11,
31,
32,
13,
14,
15,
18,
33,
19,
34,
35,
36,
18,
19,
37,
38,
22,
23,
24,
25,
23,
41,
40,
27,
42,
28,
43,
27,
28,
44,
45,
30,
46,
47
},
order {
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 22,
ltop 20,
lbottom 41,
right 23,
rtop 40,
rbottom 21,
parity opposite,
type planar
}
},
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 {
{ 2, 10, 0 },
{ 42213, 10, -4 },
{ 24612, 10, -4 },
{ 61808, 10, -4 },
{ 61808, 10, -4 },
{ 61808, 10, -4 },
{ 35827, 10, -4 },
{ 44487, 10, -4 },
{ 79128, 10, -4 },
{ 44487, 10, -4 },
{ 44487, 10, -4 },
{ 34782, 10, -4 },
{ 53147, 10, -4 },
{ 35827, 10, -4 },
{ 25, 10, -1 },
{ 26691, 10, -4 },
{ 44487, 10, -4 },
{ 53147, 10, -4 },
{ 35827, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 70468, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 70468, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 70468, 10, -4 },
{ 46608, 10, -4 },
{ 50593, 10, -4 },
{ 58517, 10, -4 },
{ 30457, 10, -4 },
{ 19336, 10, -4 },
{ 26916, 10, -4 },
{ 58517, 10, -4 },
{ 30457, 10, -4 },
{ 39118, 10, -4 },
{ 67177, 10, -4 },
{ 47778, 10, -4 },
{ 75837, 10, -4 },
{ 47778, 10, -4 },
{ 75837, 10, -4 },
{ 47778, 10, -4 },
{ 72588, 10, -4 },
{ 76574, 10, -4 },
{ 79128, 10, -4 },
{ 84497, 10, -4 }
},
y {
{ -60646, 10, -4 },
{ -73918, 10, -4 },
{ -43433, 10, -4 },
{ 47718, 10, -4 },
{ -12282, 10, -4 },
{ 67718, 10, -4 },
{ -57282, 10, -4 },
{ -12282, 10, -4 },
{ 67718, 10, -4 },
{ -52282, 10, -4 },
{ -42282, 10, -4 },
{ -67227, 10, -4 },
{ -37282, 10, -4 },
{ -37282, 10, -4 },
{ -69306, 10, -4 },
{ -53214, 10, -4 },
{ -22282, 10, -4 },
{ -27282, 10, -4 },
{ -27282, 10, -4 },
{ -7282, 10, -4 },
{ 17718, 10, -4 },
{ 2718, 10, -4 },
{ 7718, 10, -4 },
{ 22718, 10, -4 },
{ 22718, 10, -4 },
{ 37718, 10, -4 },
{ 32718, 10, -4 },
{ 32718, 10, -4 },
{ 52718, 10, -4 },
{ 62718, 10, -4 },
{ -58108, 10, -4 },
{ -51205, 10, -4 },
{ -40382, 10, -4 },
{ -40382, 10, -4 },
{ -71828, 10, -4 },
{ -75203, 10, -4 },
{ -24182, 10, -4 },
{ -24182, 10, -4 },
{ -9182, 10, -4 },
{ 4618, 10, -4 },
{ 5818, 10, -4 },
{ 19618, 10, -4 },
{ 19618, 10, -4 },
{ 35818, 10, -4 },
{ 35818, 10, -4 },
{ 46892, 10, -4 },
{ 53795, 10, -4 },
{ 73918, 10, -4 },
{ 64618, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
13,
14,
17,
17,
21,
21,
24,
25,
26,
26
},
aid2 {
13,
14,
18,
19,
18,
19,
24,
25,
27,
28,
27,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 682, 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 2
},
{
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 '00000371E07B38004000000000000000000000000001600000003060
00000000000000014000001E04100000000C0CE5D806B0C683C004088802255250028208006122
100888004E6CC80E2622C4B19F873828E4D631C8E98790C0000E28000000000000005000000000
000000000000000000'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 "(E)-3-[4-(2-amino-2-oxo-ethoxy)phenyl]-N-[4-[(2,4-dioxothi
azolidin-3-yl)methyl]phenyl]prop-2-enamide"
},
{
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 "(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[4-[(2,4-dioxo-3-t
hiazolidinyl)methyl]phenyl]-2-propenamide"
},
{
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 "(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[4-[
(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]prop-2-enamide"
},
{
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 "(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[4-[(2,4-dioxo-1,3
-thiazolidin-3-yl)methyl]phenyl]prop-2-enamide"
},
{
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 "(E)-3-[4-(2-azanyl-2-oxidanylidene-ethoxy)phenyl]-N-[4-[[2
,4-bis(oxidanylidene)-1,3-thiazolidin-3-yl]methyl]phenyl]prop-2-enamide"
},
{
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 "(E)-3-[4-(2-amino-2-keto-ethoxy)phenyl]-N-[4-[(2,4-diketot
hiazolidin-3-yl)methyl]phenyl]acrylamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H19N3O5S/c22-18(25)12-29-17-8-3-14(4-9-17)5-10
-19(26)23-16-6-1-15(2-7-16)11-24-20(27)13-30-21(24)28/h1-10H,11-13H2,(H2,22,25
)(H,23,26)/b10-5+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FQUIEZONNBOGDL-BJMVGYQFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 19, 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 "425.10454189"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H19N3O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "425.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(=O)N(C(=O)S1)CC2=CC=C(C=C2)NC(=O)C=CC3=CC=C(C=C3)OCC(=
O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(=O)N(C(=O)S1)CC2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)OCC
(=O)N"
},
{
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 { 144, 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 "425.10454189"
}
},
count {
heavy-atom 30,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}