PC-Compounds ::= {
{
id {
id cid 6343303
},
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 {
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
10,
10,
11,
11,
12,
12,
12,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
27,
27,
28
},
aid2 {
9,
24,
28,
13,
6,
9,
31,
8,
13,
34,
7,
29,
30,
10,
11,
9,
14,
15,
32,
16,
33,
13,
18,
19,
20,
35,
17,
36,
17,
37,
38,
22,
39,
23,
40,
21,
41,
24,
42,
25,
43,
25,
44,
26,
45,
27,
46,
28,
47,
48
},
order {
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 8,
ltop 5,
lbottom 9,
right 14,
rtop 20,
rbottom 35,
parity same,
type planar
},
planar {
left 20,
ltop 14,
lbottom 41,
right 21,
rtop 42,
rbottom 24,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 89757, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 81667, 10, -4 },
{ 91448, 10, -4 },
{ 96448, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 54641, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 7706, 10, -3 },
{ 9397, 10, -3 },
{ 102615, 10, -4 }
},
y {
{ -25, 10, -2 },
{ 1567, 10, -4 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ -275, 10, -2 },
{ -175, 10, -2 },
{ 25, 10, -2 },
{ 425, 10, -2 },
{ 425, 10, -2 },
{ 475, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -425, 10, -2 },
{ -425, 10, -2 },
{ -25, 10, -2 },
{ -475, 10, -2 },
{ -12445, 10, -4 },
{ -14524, 10, -4 },
{ -5864, 10, -4 },
{ 18577, 10, -4 },
{ 11674, 10, -4 },
{ 156, 10, -2 },
{ 294, 10, -2 },
{ 294, 10, -2 },
{ -156, 10, -2 },
{ 87, 10, -2 },
{ 456, 10, -2 },
{ 456, 10, -2 },
{ 537, 10, -2 },
{ -294, 10, -2 },
{ -294, 10, -2 },
{ -87, 10, -2 },
{ 87, 10, -2 },
{ -456, 10, -2 },
{ -456, 10, -2 },
{ -537, 10, -2 },
{ -16594, 10, -4 },
{ -20188, 10, -4 },
{ -5216, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
7,
7,
10,
11,
12,
12,
15,
16,
18,
19,
22,
23,
24,
26,
27
},
aid2 {
24,
28,
10,
11,
15,
16,
18,
19,
17,
17,
22,
23,
25,
25,
26,
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 { 572, 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 3
},
{
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 7
},
{
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 '00000371E07B30000000000000000000000000000001200000003060
0000000000000001D000001E00100000000C0CE19806300482C004408802AD52D0008208002422
000888818E0CC80C663284B53B963928E4C61188A9879888008E00000000000000000000000000
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 "N-[(1Z,3E)-1-(benzylcarbamoyl)-4-(2-furyl)buta-1,3-dienyl]
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-[(2Z,4E)-5-(2-furanyl)-1-oxo-1-[(phenylmethyl)amino]pent
a-2,4-dien-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-[(2Z,4E)-1-(benzylamino)-5-(furan-2
-yl)-1-oxopenta-2,4-dien-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-[(2Z,4E)-1-(benzylamino)-5-(furan-2-yl)-1-oxopenta-2,4-d
ien-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-[(2Z,4E)-5-(furan-2-yl)-1-oxidanylidene-1-[(phenylmethyl
)amino]penta-2,4-dien-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-[(1Z,3E)-1-(benzylcarbamoyl)-4-(2-furyl)buta-1,3-dienyl]
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/C23H20N2O3/c26-22(19-11-5-2-6-12-19)25-21(15-7-13
-20-14-8-16-28-20)23(27)24-17-18-9-3-1-4-10-18/h1-16H,17H2,(H,24,27)(H,25,26)/
b13-7+,21-15-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FITRCMLORJGRPZ-CEYJCIEQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "372.14739250"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H20N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "372.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)CNC(=O)C(=CC=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 "C1=CC=C(C=C1)CNC(=O)/C(=C/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 { 713, 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 "372.14739250"
}
},
count {
heavy-atom 28,
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
}
}
}