PC-Compounds ::= {
{
id {
id cid 60430334
},
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
},
element {
o,
o,
o,
n,
n,
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,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
12,
12,
14,
14,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25
},
aid2 {
12,
14,
13,
15,
7,
13,
30,
10,
15,
31,
9,
11,
18,
8,
26,
27,
16,
17,
15,
21,
11,
13,
28,
22,
23,
29,
19,
20,
19,
32,
20,
33,
24,
36,
34,
35,
25,
37,
38,
39,
40,
41,
42,
43,
25,
44,
45
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
43,
44,
45
},
conformers {
{
x {
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 29061, 10, -4 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 29061, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 74762, 10, -4 },
{ 78747, 10, -4 },
{ 4666, 10, -3 },
{ 75932, 10, -4 },
{ 58612, 10, -4 },
{ 6069, 10, -3 },
{ 86671, 10, -4 },
{ 58612, 10, -4 },
{ 86671, 10, -4 },
{ 58612, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 87501, 10, -4 },
{ 81301, 10, -4 },
{ 75101, 10, -4 },
{ 86862, 10, -4 },
{ 95331, 10, -4 },
{ 93062, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ 35, 10, -1 },
{ -25, 10, -1 },
{ -5, 10, 0 },
{ -1, 10, 0 },
{ -35, 10, -1 },
{ -25, 10, -1 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -35, 10, -1 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ 4, 10, 0 },
{ -2, 10, 0 },
{ 25, 10, -1 },
{ -4, 10, 0 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ -19653, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ -40347, 10, -4 },
{ 5, 10, 0 },
{ 35, 10, -1 },
{ -24792, 10, -4 },
{ -35208, 10, -4 },
{ -10826, 10, -4 },
{ -3923, 10, -4 },
{ -138, 10, -2 },
{ 431, 10, -2 },
{ -69, 10, -2 },
{ -381, 10, -2 },
{ 69, 10, -2 },
{ 69, 10, -2 },
{ 231, 10, -2 },
{ 231, 10, -2 },
{ -13454, 10, -4 },
{ -46546, 10, -4 },
{ 5, 10, 0 },
{ 562, 10, -2 },
{ 5, 10, 0 },
{ 29631, 10, -4 },
{ 319, 10, -2 },
{ 40369, 10, -4 },
{ -21671, 10, -4 },
{ -38329, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
6,
8,
8,
9,
9,
10,
14,
14,
16,
17,
18,
21,
24
},
aid2 {
10,
15,
9,
11,
18,
16,
17,
15,
21,
11,
19,
20,
19,
20,
24,
25,
25
}
}
}
}
}
},
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 { 521, 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 3
},
{
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 2
},
{
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 5
},
{
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 '00000371E07B30000000000000000000000000000000000000003060
80000000000000814000001E00100000000C1CE19806320682C004008802255250008208002422
000888818E0CC80C663284B53B963928E4C61188A98798D8828EA0000000001000004000000000
200000000000000000'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-[(4-isopropoxyphenyl)methyl]-1-oxo-2H-isoquinoline-3-car
boxamide"
},
{
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 "1-oxo-N-[(4-propan-2-yloxyphenyl)methyl]-2H-isoquinoline-3
-carboxamide"
},
{
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 "1-oxo-N-[(4-propan-2-yloxyphenyl)methyl]-2H-
isoquinoline-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 "1-oxo-N-[(4-propan-2-yloxyphenyl)methyl]-2H-isoquinoline-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 "1-oxidanylidene-N-[(4-propan-2-yloxyphenyl)methyl]-2H-isoq
uinoline-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-(4-isopropoxybenzyl)-1-keto-2H-isoquinoline-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/C20H20N2O3/c1-13(2)25-16-9-7-14(8-10-16)12-21-20(
24)18-11-15-5-3-4-6-17(15)19(23)22-18/h3-11,13H,12H2,1-2H3,(H,21,24)(H,22,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UPOIYAHZKZBWLA-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 { 31, 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 "336.14739250"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H20N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "336.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)OC1=CC=C(C=C1)CNC(=O)C2=CC3=CC=CC=C3C(=O)N2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)OC1=CC=C(C=C1)CNC(=O)C2=CC3=CC=CC=C3C(=O)N2"
},
{
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 { 674, 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 "336.14739250"
}
},
count {
heavy-atom 25,
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
}
}
}