PC-Compounds ::= {
{
id {
id cid 9648844
},
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,
n,
n,
n,
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,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
13,
14,
14,
15,
16,
16,
16,
17,
18,
18,
18,
20,
20,
21,
22,
22,
23
},
aid2 {
19,
7,
14,
15,
5,
13,
15,
17,
19,
34,
21,
23,
9,
10,
11,
12,
13,
11,
24,
12,
25,
26,
27,
16,
17,
28,
29,
30,
31,
32,
33,
19,
20,
21,
22,
35,
36,
23,
37,
38
},
order {
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 3,
ltop -1,
lbottom 5,
right 13,
rtop 8,
rbottom 16,
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 {
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 50981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 37891, 10, -4 },
{ 54071, 10, -4 },
{ 54641, 10, -4 },
{ 40981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 31994, 10, -4 },
{ 59967, 10, -4 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 },
{ 37336, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 }
},
y {
{ -17694, 10, -4 },
{ 37306, 10, -4 },
{ -7694, 10, -4 },
{ 52694, 10, -4 },
{ -17694, 10, -4 },
{ -47694, 10, -4 },
{ 27306, 10, -4 },
{ 7306, 10, -4 },
{ 22306, 10, -4 },
{ 22306, 10, -4 },
{ 12306, 10, -4 },
{ 12306, 10, -4 },
{ -2694, 10, -4 },
{ 43184, 10, -4 },
{ 43184, 10, -4 },
{ -7694, 10, -4 },
{ 52694, 10, -4 },
{ -32694, 10, -4 },
{ -22694, 10, -4 },
{ -37694, 10, -4 },
{ -37694, 10, -4 },
{ -47694, 10, -4 },
{ -52694, 10, -4 },
{ 25406, 10, -4 },
{ 25406, 10, -4 },
{ 9206, 10, -4 },
{ 9206, 10, -4 },
{ 41268, 10, -4 },
{ 41268, 10, -4 },
{ -13064, 10, -4 },
{ -10794, 10, -4 },
{ -2325, 10, -4 },
{ 5771, 10, -3 },
{ -20794, 10, -4 },
{ -34594, 10, -4 },
{ -34594, 10, -4 },
{ -50794, 10, -4 },
{ -58894, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
4,
6,
6,
7,
7,
8,
8,
9,
10,
14,
18,
18,
20,
22
},
aid2 {
14,
15,
15,
17,
21,
23,
9,
10,
11,
12,
11,
12,
17,
20,
21,
22,
23
}
}
}
}
}
},
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 { 431, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371C07BA0000000000000000000000000000001600000003C40
0000000000000001F000001E00180000000C08C19A043FD0976E1000A8033577740092802D3512
A01BD8213874D88868FAC0DD91942188688802C8C9E71881800E08000000000000001000000000
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-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]pyridine-3
-carboxamide"
},
{
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-[(E)-1-[4-(1-imidazolyl)phenyl]ethylideneamino]-3-pyridi
necarboxamide"
},
{
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-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneam
ino]pyridine-3-carboxamide"
},
{
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-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]pyridine-3
-carboxamide"
},
{
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-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]pyridine-3
-carboxamide"
},
{
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-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]nicotinami
de"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H15N5O/c1-13(20-21-17(23)15-3-2-8-18-11-15)14-
4-6-16(7-5-14)22-10-9-19-12-22/h2-12H,1H3,(H,21,23)/b20-13+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JKAXBDWBQYBEOZ-DEDYPNTBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 17, 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 "305.12766012"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H15N5O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "305.33"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=NNC(=O)C1=CN=CC=C1)C2=CC=C(C=C2)N3C=CN=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C/C(=N\NC(=O)C1=CN=CC=C1)/C2=CC=C(C=C2)N3C=CN=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 { 722, 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 "305.12766012"
}
},
count {
heavy-atom 23,
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
}
}
}