PC-Compounds ::= {
{
id {
id cid 10067878
},
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,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
12,
13,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
27,
28,
28,
28
},
aid2 {
24,
28,
11,
19,
8,
11,
33,
14,
44,
45,
9,
10,
11,
12,
13,
15,
14,
17,
12,
29,
13,
30,
31,
32,
20,
18,
34,
19,
21,
22,
23,
35,
19,
36,
25,
38,
24,
37,
26,
39,
25,
40,
27,
41,
27,
42,
43,
46,
47,
48
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 15,
ltop 7,
lbottom 34,
right 18,
rtop 36,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 85991, 10, -4 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 66592, 10, -4 },
{ 57932, 10, -4 },
{ 45981, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 66592, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 103312, 10, -4 },
{ 97942, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -35, 10, -1 },
{ 25, 10, -1 },
{ -4, 10, 0 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ 35, 10, -1 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 4, 10, 0 },
{ -2, 10, 0 },
{ -4, 10, 0 },
{ 4, 10, 0 },
{ -25, 10, -1 },
{ -35, 10, -1 },
{ 5, 10, 0 },
{ -35, 10, -1 },
{ -5, 10, 0 },
{ 5, 10, 0 },
{ -4, 10, 0 },
{ 55, 10, -1 },
{ -55, 10, -1 },
{ -5, 10, 0 },
{ -4, 10, 0 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ -81, 10, -2 },
{ -81, 10, -2 },
{ 219, 10, -2 },
{ -231, 10, -2 },
{ 369, 10, -2 },
{ -219, 10, -2 },
{ -288, 10, -2 },
{ 531, 10, -2 },
{ -531, 10, -2 },
{ 531, 10, -2 },
{ 612, 10, -2 },
{ -612, 10, -2 },
{ -531, 10, -2 },
{ 381, 10, -2 },
{ 288, 10, -2 },
{ -34631, 10, -4 },
{ -431, 10, -2 },
{ -45369, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
8,
8,
9,
10,
14,
16,
16,
17,
20,
21,
22,
23,
24,
26
},
aid2 {
9,
10,
12,
13,
14,
17,
12,
13,
20,
21,
22,
23,
25,
24,
26,
25,
27,
27
}
}
}
}
}
},
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 { 554, 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 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 2
},
{
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 6
},
{
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 '00000371E07B30000000000000000000000000000000000000003060
C0000000000000015000001E00100000000C0C81980232C682C004008802A55250008208002522
00088801067CC80C6632C4B59B94312864D411C8E9879AC8B08E40000100000000208000020000
000040000000000000'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 "N-(2-aminophenyl)-4-[(E)-3-(3-methoxyphenyl)-3-oxo-prop-1-
enyl]benzamide"
},
{
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 "N-(2-aminophenyl)-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-e
nyl]benzamide"
},
{
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 "N-(2-aminophenyl)-4-[(E)-3-(3-methoxyphenyl)
-3-oxoprop-1-enyl]benzamide"
},
{
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 "N-(2-aminophenyl)-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-e
nyl]benzamide"
},
{
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 "N-(2-aminophenyl)-4-[(E)-3-(3-methoxyphenyl)-3-oxidanylide
ne-prop-1-enyl]benzamide"
},
{
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 "N-(2-aminophenyl)-4-[(E)-3-keto-3-(3-methoxyphenyl)prop-1-
enyl]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H20N2O3/c1-28-19-6-4-5-18(15-19)22(26)14-11-16
-9-12-17(13-10-16)23(27)25-21-8-3-2-7-20(21)24/h2-15H,24H2,1H3,(H,25,27)/b14-1
1+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BECHDDQEXLYGBO-SDNWHVSQSA-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 "372.14739250"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H20N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "372.4"
},
{
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=CC(=C1)C(=O)C=CC2=CC=C(C=C2)C(=O)NC3=CC=CC=C3N"
},
{
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=CC(=C1)C(=O)/C=C/C2=CC=C(C=C2)C(=O)NC3=CC=CC=C3N"
},
{
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 { 814, 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 "372.14739250"
}
},
count {
heavy-atom 28,
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
}
}
}