PC-Compounds ::= {
{
id {
id cid 25423689
},
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,
50,
51,
52
},
element {
o,
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,
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,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
18,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
27,
28,
28,
29,
30,
30,
30
},
aid2 {
17,
29,
10,
24,
30,
19,
7,
10,
33,
9,
19,
37,
8,
31,
32,
11,
12,
10,
13,
14,
34,
15,
35,
17,
36,
18,
38,
18,
39,
20,
21,
22,
25,
40,
23,
23,
41,
26,
42,
27,
43,
44,
26,
27,
28,
47,
45,
46,
29,
48,
49,
50,
51,
52
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 9,
ltop 6,
lbottom 10,
right 13,
rtop 17,
rbottom 36,
parity same,
type planar
},
planar {
left 20,
ltop 16,
lbottom 41,
right 23,
rtop 44,
rbottom 19,
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,
50,
51,
52
},
conformers {
{
x {
{ 64347, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 72437, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 79128, 10, -4 },
{ 74128, 10, -4 },
{ 2, 10, 0 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 54641, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 23291, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 73726, 10, -4 },
{ 85294, 10, -4 },
{ 7665, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 2555, 10, -4 },
{ 125, 10, -2 },
{ -575, 10, -2 },
{ 25, 10, -2 },
{ 275, 10, -2 },
{ 25, 10, -2 },
{ 325, 10, -2 },
{ 425, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ 475, 10, -2 },
{ 475, 10, -2 },
{ 175, 10, -2 },
{ 575, 10, -2 },
{ 575, 10, -2 },
{ -275, 10, -2 },
{ 125, 10, -2 },
{ 625, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -125, 10, -2 },
{ -475, 10, -2 },
{ 16567, 10, -4 },
{ -425, 10, -2 },
{ -425, 10, -2 },
{ 9136, 10, -4 },
{ 476, 10, -4 },
{ -625, 10, -2 },
{ 33577, 10, -4 },
{ 26674, 10, -4 },
{ 306, 10, -2 },
{ 444, 10, -2 },
{ 444, 10, -2 },
{ 237, 10, -2 },
{ -6, 10, -2 },
{ 606, 10, -2 },
{ 606, 10, -2 },
{ 687, 10, -2 },
{ -144, 10, -2 },
{ -294, 10, -2 },
{ -294, 10, -2 },
{ -156, 10, -2 },
{ -456, 10, -2 },
{ -456, 10, -2 },
{ 22632, 10, -4 },
{ 9784, 10, -4 },
{ -5188, 10, -4 },
{ -57131, 10, -4 },
{ -656, 10, -2 },
{ -67869, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
8,
8,
11,
12,
14,
15,
16,
16,
17,
21,
22,
24,
24,
25,
28
},
aid2 {
17,
29,
11,
12,
14,
15,
18,
18,
21,
22,
25,
26,
27,
26,
27,
28,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 617, 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 4
},
{
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 '00000371E07B38000000000000000000000000000001200000003060
0000000000000001D000001E00100000000C0CE19806320682C004408802AD52D0008208002422
000888818E0CC80C663284B53B963928E4D61188A9C798C0000E20000000000000004000000000
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 "(Z)-N-benzyl-3-(2-furyl)-2-[[(E)-3-(4-methoxyphenyl)prop-2
-enoyl]amino]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 "(Z)-3-(2-furanyl)-2-[[(E)-3-(4-methoxyphenyl)-1-oxoprop-2-
enyl]amino]-N-(phenylmethyl)-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 "(Z)-N-benzyl-3-(furan-2-yl)-2-[[(E)-3
-(4-methoxyphenyl)prop-2-enoyl]amino]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 "(Z)-N-benzyl-3-(furan-2-yl)-2-[[(E)-3-(4-methoxyphenyl)pro
p-2-enoyl]amino]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 "(Z)-3-(furan-2-yl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl
]amino]-N-(phenylmethyl)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 "(Z)-N-benzyl-3-(2-furyl)-2-[[(E)-3-(4-methoxyphenyl)acrylo
yl]amino]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/C24H22N2O4/c1-29-20-12-9-18(10-13-20)11-14-23(27)
26-22(16-21-8-5-15-30-21)24(28)25-17-19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H,25,28)
(H,26,27)/b14-11+,22-16-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YFQADTYATXTXJP-CEFCJMCMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 37, 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 "402.15795719"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H22N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "402.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)C=CC(=O)NC(=CC2=CC=CO2)C(=O)NCC3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)/C=C/C(=O)N/C(=C\C2=CC=CO2)/C(=O)NCC3=CC=CC
=C3"
},
{
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 { 806, 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 "402.15795719"
}
},
count {
heavy-atom 30,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}