PC-Compounds ::= {
{
id {
id cid 54692915
},
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
},
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,
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,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
14,
14,
15,
15,
17,
17,
17,
18,
18,
19,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
13,
38,
12,
16,
8,
11,
12,
16,
20,
36,
20,
21,
37,
20,
22,
9,
14,
13,
15,
12,
13,
16,
17,
27,
28,
18,
29,
19,
30,
31,
32,
33,
19,
34,
35,
22,
23,
24,
25,
39,
26,
40,
26,
41,
42
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
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,
35,
36,
37,
38,
39,
40,
41,
42
},
conformers {
{
x {
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 82332, 10, -4 },
{ 90379, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 81301, 10, -4 },
{ 9205, 10, -3 },
{ 9705, 10, -3 },
{ 9705, 10, -3 },
{ 10705, 10, -3 },
{ 10705, 10, -3 },
{ 11205, 10, -3 },
{ 40555, 10, -4 },
{ 4454, 10, -3 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 52221, 10, -4 },
{ 6069, 10, -3 },
{ 58421, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 72641, 10, -4 },
{ 77717, 10, -4 },
{ 41291, 10, -4 },
{ 9395, 10, -3 },
{ 11015, 10, -3 },
{ 11015, 10, -3 },
{ 11825, 10, -3 }
},
y {
{ 1718, 10, -3 },
{ -1282, 10, -3 },
{ 1718, 10, -3 },
{ -1282, 10, -3 },
{ 218, 10, -3 },
{ 17068, 10, -4 },
{ 3129, 10, -4 },
{ -782, 10, -3 },
{ 218, 10, -3 },
{ 218, 10, -3 },
{ -2282, 10, -3 },
{ -782, 10, -3 },
{ 718, 10, -3 },
{ -13166, 10, -4 },
{ 7527, 10, -4 },
{ 718, 10, -3 },
{ -2782, 10, -3 },
{ -8028, 10, -4 },
{ 2388, 10, -4 },
{ 718, 10, -3 },
{ 1916, 10, -3 },
{ 10499, 10, -4 },
{ 2782, 10, -3 },
{ 10499, 10, -4 },
{ 2782, 10, -3 },
{ 1916, 10, -3 },
{ -21743, 10, -4 },
{ -28646, 10, -4 },
{ -19366, 10, -4 },
{ 13726, 10, -4 },
{ -33189, 10, -4 },
{ -3092, 10, -3 },
{ -2245, 10, -3 },
{ -11149, 10, -4 },
{ 5509, 10, -4 },
{ -402, 10, -3 },
{ 21208, 10, -4 },
{ 2028, 10, -3 },
{ 33189, 10, -4 },
{ 513, 10, -3 },
{ 33189, 10, -4 },
{ 1916, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
14,
15,
18,
21,
21,
22,
23,
24,
25
},
aid2 {
8,
12,
20,
21,
20,
22,
9,
14,
13,
15,
12,
13,
18,
19,
19,
22,
23,
24,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.12.21"
},
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 { 62, 10, 1 }
},
{
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 3
},
{
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 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 "2021.05.07"
},
value binary '00000371E07BB0000000000000000000000000000001600000003060
8000000000005881F400001E00100800000C0CC19E0433D0B7C99200A8032572740082802DA132
A0099921387CD8886EAAC8D9919470086ED703C8D92790C0200E00000000000200200000000000
040040000000000000'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-(1H-benzimidazol-2-yl)-1-ethyl-4-hydroxy-2-oxo-quinoline
-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-(1H-benzimidazol-2-yl)-1-ethyl-4-hydroxy-2-oxo-3-quinoli
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-(1H-benzimidazol-2-yl)-1-ethyl-4-hydroxy-2
-oxoquinoline-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-(1H-benzimidazol-2-yl)-1-ethyl-4-hydroxy-2-oxoquinoline-
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-(1H-benzimidazol-2-yl)-1-ethyl-4-oxidanyl-2-oxidanyliden
e-quinoline-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-(1H-benzimidazol-2-yl)-1-ethyl-4-hydroxy-2-keto-quinolin
e-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H16N4O3/c1-2-23-14-10-6-3-7-11(14)16(24)15(18(
23)26)17(25)22-19-20-12-8-4-5-9-13(12)21-19/h3-10,24H,2H2,1H3,(H2,20,21,22,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MSIIQGRNGMMSTR-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 27, 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 "348.12224039"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H16N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "348.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NC4=CC=CC=C4N3)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NC4=CC=CC=C4N3)O"
},
{
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 { 983, 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 "348.12224039"
}
},
count {
heavy-atom 26,
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
}
}
}