PC-Compounds ::= {
{
id {
id cid 19630018
},
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
},
element {
o,
o,
o,
n,
n,
n,
n,
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,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
14,
15,
15,
15,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
22,
23,
23,
23,
25,
25,
26,
26,
27,
27,
27,
28,
29
},
aid2 {
20,
27,
16,
24,
9,
16,
34,
6,
14,
24,
42,
28,
29,
10,
11,
14,
12,
13,
12,
30,
13,
31,
32,
33,
19,
16,
17,
18,
21,
35,
22,
36,
37,
38,
39,
21,
22,
40,
41,
24,
25,
26,
28,
43,
29,
44,
45,
46,
47,
48,
49
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 5,
ltop -1,
lbottom 6,
right 14,
rtop 8,
rbottom 19,
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,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 40611, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 66401, 10, -4 },
{ 68671, 10, -4 },
{ 60201, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ 65, 10, -1 },
{ 2, 10, 0 },
{ -35, 10, -1 },
{ 2, 10, 0 },
{ -25, 10, -1 },
{ -35, 10, -1 },
{ -7, 10, 0 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ -2, 10, 0 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ -25, 10, -1 },
{ 55, 10, -1 },
{ 5, 10, 0 },
{ 5, 10, 0 },
{ -5, 10, 0 },
{ -4, 10, 0 },
{ -55, 10, -1 },
{ -55, 10, -1 },
{ 7, 10, 0 },
{ -65, 10, -1 },
{ -65, 10, -1 },
{ -81, 10, -2 },
{ -81, 10, -2 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ 231, 10, -2 },
{ 369, 10, -2 },
{ 369, 10, -2 },
{ -30369, 10, -4 },
{ -281, 10, -2 },
{ -19631, 10, -4 },
{ 531, 10, -2 },
{ 531, 10, -2 },
{ -381, 10, -2 },
{ -519, 10, -2 },
{ -519, 10, -2 },
{ 64631, 10, -4 },
{ 731, 10, -2 },
{ 75369, 10, -4 },
{ -681, 10, -2 },
{ -681, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
9,
10,
11,
15,
15,
17,
18,
20,
20,
23,
23,
25,
26
},
aid2 {
28,
29,
10,
11,
12,
13,
12,
13,
17,
18,
21,
22,
21,
22,
25,
26,
28,
29
}
}
}
}
}
},
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 { 573, 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 5
},
{
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 '00000371E07BB0000000000000000000000000000000000000003C60
8000000000000001D000001E00180000000C0CC19A063EC692EA1400A803357754009288203522
201AD8213E6CD80C26F2C4B59B84312864DC11C8E9879CDC82CE28000000000000005000000000
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 "N-[(E)-1-[4-[(4-methoxybenzoyl)amino]phenyl]ethylideneamin
o]pyridine-4-carboxamide"
},
{
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-[(E)-1-[4-[[(4-methoxyphenyl)-oxomethyl]amino]phenyl]eth
ylideneamino]-4-pyridinecarboxamide"
},
{
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-[(E)-1-[4-[(4-methoxybenzoyl)amino]phenyl]
ethylideneamino]pyridine-4-carboxamide"
},
{
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-[(E)-1-[4-[(4-methoxybenzoyl)amino]phenyl]ethylideneamin
o]pyridine-4-carboxamide"
},
{
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-[(E)-1-[4-[(4-methoxyphenyl)carbonylamino]phenyl]ethylid
eneamino]pyridine-4-carboxamide"
},
{
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-[(E)-1-[4-(p-anisoylamino)phenyl]ethylideneamino]isonico
tinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H20N4O3/c1-15(25-26-22(28)18-11-13-23-14-12-18
)16-3-7-19(8-4-16)24-21(27)17-5-9-20(29-2)10-6-17/h3-14H,1-2H3,(H,24,27)(H,26,
28)/b25-15+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NEQNWYSPLFAEHL-MFKUBSTISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 28, 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 "388.15354051"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H20N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "388.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=NNC(=O)C1=CC=NC=C1)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C/C(=N\NC(=O)C1=CC=NC=C1)/C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)
OC"
},
{
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 { 927, 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 "388.15354051"
}
},
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
}
}
}