PC-Compounds ::= {
{
id {
id cid 9555484
},
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
},
element {
n,
n,
n,
n,
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,
2,
3,
4,
4,
5,
5,
5,
6,
7,
7,
8,
9,
9,
10,
11,
11,
12,
12,
13,
14,
14,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20
},
aid2 {
6,
8,
3,
8,
27,
14,
15,
20,
6,
7,
9,
11,
10,
21,
10,
12,
22,
23,
13,
24,
13,
25,
26,
15,
16,
17,
28,
29,
30,
18,
31,
19,
32,
20,
33,
34
},
order {
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 3,
ltop -1,
lbottom 2,
right 14,
rtop 15,
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
},
conformers {
{
x {
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 107282, 10, -4 },
{ 107282, 10, -4 },
{ 98622, 10, -4 },
{ 4666, 10, -3 },
{ 29132, 10, -4 },
{ 6069, 10, -3 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 63981, 10, -4 },
{ 75101, 10, -4 },
{ 81301, 10, -4 },
{ 87501, 10, -4 },
{ 98622, 10, -4 },
{ 112651, 10, -4 },
{ 112651, 10, -4 },
{ 98622, 10, -4 }
},
y {
{ -5173, 10, -4 },
{ -5173, 10, -4 },
{ -173, 10, -4 },
{ 9827, 10, -4 },
{ 9827, 10, -4 },
{ -173, 10, -4 },
{ 14827, 10, -4 },
{ -173, 10, -4 },
{ 15173, 10, -4 },
{ 9827, 10, -4 },
{ -552, 10, -3 },
{ 10035, 10, -4 },
{ -381, 10, -4 },
{ -5173, 10, -4 },
{ -173, 10, -4 },
{ -15173, 10, -4 },
{ -5173, 10, -4 },
{ -173, 10, -4 },
{ 9827, 10, -4 },
{ 14827, 10, -4 },
{ 21027, 10, -4 },
{ 21373, 10, -4 },
{ 12927, 10, -4 },
{ -1172, 10, -3 },
{ 13156, 10, -4 },
{ -3502, 10, -4 },
{ -11373, 10, -4 },
{ -15173, 10, -4 },
{ -21373, 10, -4 },
{ -15173, 10, -4 },
{ -11373, 10, -4 },
{ -3273, 10, -4 },
{ 12927, 10, -4 },
{ 21027, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
5,
5,
5,
6,
7,
8,
9,
11,
12,
15,
17,
18,
19
},
aid2 {
6,
8,
15,
20,
6,
7,
9,
11,
10,
10,
12,
13,
13,
17,
18,
19,
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 { 341, 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 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 3
},
{
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 '00000371C07B80000000000000000000000000000000000000003C58
80000000000000B1FC00001C00180000000C08C11E043FF0F26A1000A003366764009284293102
201CD8203864988820E2C09191842008609802C8C8271080800E00000000000200000000000000
040000000000000000'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-(2-pyridyl)ethylideneamino]quinolin-2-amine"
},
{
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-(2-pyridinyl)ethylideneamino]-2-quinolinamine"
},
{
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-pyridin-2-ylethylideneamino]quinoli
n-2-amine"
},
{
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-pyridin-2-ylethylideneamino]quinolin-2-amine"
},
{
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-pyridin-2-ylethylideneamino]quinolin-2-amine"
},
{
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)-1-(2-pyridyl)ethylideneamino]-(2-quinolyl)amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C16H14N4/c1-12(14-7-4-5-11-17-14)19-20-16-10-9-13
-6-2-3-8-15(13)18-16/h2-11H,1H3,(H,18,20)/b19-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZHXBMYNQHKXYCJ-XDHOZWIPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 36, 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 "262.121846464"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H14N4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "262.31"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=NNC1=NC2=CC=CC=C2C=C1)C3=CC=CC=N3"
},
{
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\NC1=NC2=CC=CC=C2C=C1)/C3=CC=CC=N3"
},
{
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 { 502, 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 "262.121846464"
}
},
count {
heavy-atom 20,
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
}
}
}