PC-Compounds ::= {
{
id {
id cid 6020846
},
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
},
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,
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,
7,
8,
8,
9,
9,
10,
11,
11,
12,
13,
13,
14,
15,
15,
16,
17,
17,
18,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29
},
aid2 {
10,
21,
12,
19,
29,
18,
8,
12,
34,
14,
18,
39,
8,
9,
30,
31,
32,
33,
10,
11,
13,
15,
35,
14,
16,
36,
17,
16,
37,
38,
19,
40,
20,
22,
23,
24,
41,
42,
43,
25,
44,
26,
45,
27,
46,
29,
49,
28,
47,
28,
48,
50,
51
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 14,
ltop 6,
lbottom 12,
right 17,
rtop 40,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 81667, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 89757, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 96448, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 91448, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 49272, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 49272, 10, -4 },
{ 71962, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 91046, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 3732, 10, -3 },
{ 102615, 10, -4 },
{ 23291, 10, -4 },
{ 9397, 10, -3 }
},
y {
{ -275, 10, -2 },
{ -25, 10, -2 },
{ 2555, 10, -4 },
{ 325, 10, -2 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ -275, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ 25, 10, -2 },
{ -425, 10, -2 },
{ 125, 10, -2 },
{ -425, 10, -2 },
{ -475, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 325, 10, -2 },
{ -325, 10, -2 },
{ 16567, 10, -4 },
{ 275, 10, -2 },
{ 425, 10, -2 },
{ 9136, 10, -4 },
{ 325, 10, -2 },
{ 475, 10, -2 },
{ 425, 10, -2 },
{ 476, 10, -4 },
{ -11674, 10, -4 },
{ -18577, 10, -4 },
{ -18326, 10, -4 },
{ -11423, 10, -4 },
{ 6, 10, -2 },
{ -294, 10, -2 },
{ -456, 10, -2 },
{ -456, 10, -2 },
{ -537, 10, -2 },
{ 144, 10, -2 },
{ 237, 10, -2 },
{ -27131, 10, -4 },
{ -356, 10, -2 },
{ -37869, 10, -4 },
{ 22632, 10, -4 },
{ 213, 10, -2 },
{ 456, 10, -2 },
{ 294, 10, -2 },
{ 537, 10, -2 },
{ 9784, 10, -4 },
{ 456, 10, -2 },
{ -5188, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
9,
9,
10,
11,
13,
15,
19,
20,
20,
22,
23,
24,
25,
26,
27
},
aid2 {
19,
29,
10,
11,
13,
15,
16,
16,
22,
23,
24,
25,
26,
27,
29,
28,
28
}
}
}
}
}
},
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 { 571, 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
000888818E0CC80C663284B53B963928E4D61188A9C7B8C8A08E00000000000800000000000000
100000000000000000'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-[(E)-2-(2-furyl)-1-[2-(2-methoxyphenyl)ethylcarbamoyl]vi
nyl]benzamide"
},
{
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-[(E)-1-(2-furanyl)-3-[2-(2-methoxyphenyl)ethylamino]-3-o
xoprop-1-en-2-yl]benzamide"
},
{
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-[(E)-1-(furan-2-yl)-3-[2-(2-methoxyphenyl)
ethylamino]-3-oxoprop-1-en-2-yl]benzamide"
},
{
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-[(E)-1-(furan-2-yl)-3-[2-(2-methoxyphenyl)ethylamino]-3-
oxoprop-1-en-2-yl]benzamide"
},
{
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-[(E)-1-(furan-2-yl)-3-[2-(2-methoxyphenyl)ethylamino]-3-
oxidanylidene-prop-1-en-2-yl]benzamide"
},
{
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-[(E)-2-(2-furyl)-1-[2-(2-methoxyphenyl)ethylcarbamoyl]vi
nyl]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H22N2O4/c1-28-21-12-6-5-8-17(21)13-14-24-23(27
)20(16-19-11-7-15-29-19)25-22(26)18-9-3-2-4-10-18/h2-12,15-16H,13-14H2,1H3,(H,
24,27)(H,25,26)/b20-16+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CGWOJIGXPHSRQA-CAPFRKAQSA-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 "390.15795719"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H22N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "390.4"
},
{
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=CC=C1CCNC(=O)C(=CC2=CC=CO2)NC(=O)C3=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=CC=C1CCNC(=O)/C(=C\C2=CC=CO2)/NC(=O)C3=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 "390.15795719"
}
},
count {
heavy-atom 29,
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
}
}
}