PC-Compounds ::= {
{
id {
id cid 46223650
},
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
},
element {
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
10,
11,
12,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
21,
21,
21
},
aid2 {
10,
21,
9,
11,
34,
35,
6,
7,
8,
9,
15,
16,
12,
22,
13,
23,
14,
24,
11,
12,
13,
17,
25,
26,
17,
27,
18,
28,
19,
29,
30,
20,
31,
20,
32,
33,
36,
37,
38
},
order {
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 8,
ltop 4,
lbottom 24,
right 14,
rtop 27,
rbottom 17,
parity opposite,
type planar
},
planar {
left 11,
ltop 3,
lbottom 9,
right 17,
rtop 14,
rbottom 30,
parity same,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 23291, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 49272, 10, -4 },
{ 63301, 10, -4 },
{ 31951, 10, -4 },
{ 63301, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 54641, 10, -4 },
{ 6001, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -425, 10, -2 },
{ 325, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 325, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ 275, 10, -2 },
{ -325, 10, -2 },
{ 175, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ 25, 10, -2 },
{ 425, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 475, 10, -2 },
{ 325, 10, -2 },
{ 425, 10, -2 },
{ -475, 10, -2 },
{ -144, 10, -2 },
{ -144, 10, -2 },
{ 6, 10, -2 },
{ -306, 10, -2 },
{ -306, 10, -2 },
{ -6, 10, -2 },
{ 456, 10, -2 },
{ 213, 10, -2 },
{ 156, 10, -2 },
{ 537, 10, -2 },
{ 294, 10, -2 },
{ 456, 10, -2 },
{ 63, 10, -2 },
{ 156, 10, -2 },
{ -42131, 10, -4 },
{ -506, 10, -2 },
{ -52869, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
6,
7,
10,
10,
15,
16,
18,
19
},
aid2 {
6,
7,
15,
16,
12,
13,
12,
13,
18,
19,
20,
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 { 386, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 1
},
{
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 5
},
{
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 '00000371E07A30000000000000000000000000000000000000003060
00000000000000014000001E00100000000C0C8198023206804004008802A45240000208002422
000888018608C80C263284B51B80312024C01108A98798C8808E20000000000000004000000000
000000000000000000'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 "(2Z,4E)-2-amino-5-(4-methoxyphenyl)-1-phenyl-penta-2,4-die
n-1-one"
},
{
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 "(2Z,4E)-2-amino-5-(4-methoxyphenyl)-1-phenyl-1-penta-2,4-d
ienone"
},
{
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 "(2Z,4E)-2-amino-5-(4-methoxyphenyl)-1-phenyl
penta-2,4-dien-1-one"
},
{
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 "(2Z,4E)-2-amino-5-(4-methoxyphenyl)-1-phenylpenta-2,4-dien
-1-one"
},
{
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 "(2Z,4E)-2-azanyl-5-(4-methoxyphenyl)-1-phenyl-penta-2,4-di
en-1-one"
},
{
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 "(2Z,4E)-2-amino-5-(4-methoxyphenyl)-1-phenyl-penta-2,4-die
n-1-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H17NO2/c1-21-16-12-10-14(11-13-16)6-5-9-17(19)
18(20)15-7-3-2-4-8-15/h2-13H,19H2,1H3/b6-5+,17-9-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QLLOPWQTJOOALY-BJWDXFJESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 38, 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 "279.125928785"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H17NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "279.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC=C(C=C1)C=CC=C(C(=O)C2=CC=CC=C2)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC=C(C=C1)/C=C/C=C(/C(=O)C2=CC=CC=C2)\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 { 523, 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 "279.125928785"
}
},
count {
heavy-atom 21,
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
}
}
}