PC-Compounds ::= {
{
id {
id cid 5328779
},
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
},
element {
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
20,
21
},
aid2 {
16,
35,
19,
36,
12,
6,
12,
25,
22,
7,
23,
24,
9,
10,
11,
14,
15,
17,
26,
18,
27,
13,
28,
13,
22,
16,
29,
20,
30,
19,
21,
31,
21,
32,
20,
33,
34
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
triple,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 11,
ltop 8,
lbottom 28,
right 13,
rtop 22,
rbottom 12,
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
},
conformers {
{
x {
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 5789, 10, -3 },
{ 53905, 10, -4 },
{ 6538, 10, -3 },
{ 77331, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 5672, 10, -3 },
{ 9136, 10, -3 },
{ 77331, 10, -4 },
{ 5672, 10, -3 },
{ 9136, 10, -3 },
{ 2, 10, 0 },
{ 48059, 10, -4 }
},
y {
{ -3345, 10, -3 },
{ -4345, 10, -3 },
{ 1655, 10, -3 },
{ 1655, 10, -3 },
{ -845, 10, -3 },
{ 2655, 10, -3 },
{ 3155, 10, -3 },
{ -1345, 10, -3 },
{ 2655, 10, -3 },
{ 4155, 10, -3 },
{ -345, 10, -3 },
{ 1155, 10, -3 },
{ 155, 10, -3 },
{ -1845, 10, -3 },
{ -1845, 10, -3 },
{ -2845, 10, -3 },
{ 3155, 10, -3 },
{ 4655, 10, -3 },
{ -3345, 10, -3 },
{ -2845, 10, -3 },
{ 4155, 10, -3 },
{ -345, 10, -3 },
{ 32376, 10, -4 },
{ 25473, 10, -4 },
{ 1345, 10, -3 },
{ 2035, 10, -3 },
{ 4465, 10, -3 },
{ -35, 10, -3 },
{ -1535, 10, -3 },
{ -1535, 10, -3 },
{ 2845, 10, -3 },
{ 5275, 10, -3 },
{ -3155, 10, -3 },
{ 4465, 10, -3 },
{ -3035, 10, -3 },
{ -4655, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
10,
14,
15,
16,
17,
18,
19
},
aid2 {
9,
10,
14,
15,
17,
18,
16,
20,
19,
21,
21,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 46, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 4
},
{
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 "2021.10.14"
},
value binary '00000371C07B30000000000000000000000000000000000000003060
00000000000000014000001E00100800000C04C19804300682C00200980621521000A200002020
000888810E8CC809A62282911384700964C61189998790C0100E20000100000040004000020000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)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 "2021.10.14"
},
value sval "(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(phenylmethyl)-2-pro
penamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)
prop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-3-[3,4-bis(oxidanyl)phenyl]-2-cyano-N-(phenylmethyl)pr
op-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)acrylamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H14N2O3/c18-10-14(8-13-6-7-15(20)16(21)9-13)17
(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)/b14-8+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "TUCIOBMMDDOEMM-RIYZIHGNSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 24, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "294.10044231"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H14N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "294.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)CNC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)CNC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 934, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "294.10044231"
}
},
count {
heavy-atom 22,
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
}
}
}