PC-Compounds ::= {
{
id {
id cid 67327061
},
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 {
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
10,
10,
11,
13,
13,
14,
14,
14,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21
},
aid2 {
12,
15,
6,
15,
25,
12,
14,
29,
17,
20,
7,
9,
10,
13,
9,
11,
12,
22,
11,
23,
24,
16,
26,
17,
27,
28,
16,
30,
18,
19,
31,
21,
32,
21,
33,
34
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
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 {
{ 63301, 10, -4 },
{ 115923, 10, -4 },
{ 98222, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 98222, 10, -4 },
{ 45981, 10, -4 },
{ 107282, 10, -4 },
{ 107282, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 66592, 10, -4 },
{ 9815, 10, -3 },
{ 9815, 10, -3 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 54641, 10, -4 },
{ 112639, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -15173, 10, -4 },
{ -5415, 10, -4 },
{ -552, 10, -3 },
{ -173, 10, -4 },
{ -5173, 10, -4 },
{ -173, 10, -4 },
{ 9827, 10, -4 },
{ -173, 10, -4 },
{ -5173, 10, -4 },
{ 14827, 10, -4 },
{ 9827, 10, -4 },
{ -5173, 10, -4 },
{ 15173, 10, -4 },
{ -5173, 10, -4 },
{ -381, 10, -4 },
{ 10035, 10, -4 },
{ -173, 10, -4 },
{ 9827, 10, -4 },
{ 14827, 10, -4 },
{ -173, 10, -4 },
{ 9827, 10, -4 },
{ -11373, 10, -4 },
{ 21027, 10, -4 },
{ 12927, 10, -4 },
{ -1172, 10, -3 },
{ 21373, 10, -4 },
{ -9923, 10, -4 },
{ -9923, 10, -4 },
{ 6027, 10, -4 },
{ 13156, 10, -4 },
{ 12927, 10, -4 },
{ 21027, 10, -4 },
{ -3273, 10, -4 },
{ 12927, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
5,
6,
6,
7,
7,
8,
8,
10,
13,
15,
17,
18,
19,
20
},
aid2 {
6,
15,
17,
20,
7,
9,
10,
13,
9,
11,
11,
16,
16,
18,
19,
21,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 435, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371C07B30000000000000000000000000000000000000003C40
8000000000000081C000001E00100000000C08C19E043CC092C81000A803357754008280203502
2008D8A13864D80860F2C09591942108609600C8C9871C88008E40000040000200008000008000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-oxo-N-(2-pyridylmethyl)-1H-quinoline-7-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-oxo-N-(2-pyridinylmethyl)-1H-quinoline-7-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-oxo-N-(pyridin-2-ylmethyl)-1H-quinoline-7-
carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-oxo-N-(pyridin-2-ylmethyl)-1H-quinoline-7-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-oxidanylidene-N-(pyridin-2-ylmethyl)-1H-quinoline-7-carb
oxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-keto-N-(2-pyridylmethyl)-1H-quinoline-7-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C16H13N3O2/c20-15-7-6-11-4-5-12(9-14(11)19-15)16(
21)18-10-13-3-1-2-8-17-13/h1-9H,10H2,(H,18,21)(H,19,20)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CQQRVSNWRJNPRT-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 11, 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 "279.100776666"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C16H13N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "279.29"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC=NC(=C1)CNC(=O)C2=CC3=C(C=C2)C=CC(=O)N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC=NC(=C1)CNC(=O)C2=CC3=C(C=C2)C=CC(=O)N3"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 711, 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 "279.100776666"
}
},
count {
heavy-atom 21,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}