PC-Compounds ::= {
{
id {
id cid 60576130
},
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,
46,
47,
48
},
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,
c,
h,
h,
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,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
16,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
25,
26
},
aid2 {
8,
9,
15,
17,
7,
15,
33,
10,
17,
35,
7,
8,
27,
28,
29,
30,
31,
32,
13,
14,
15,
16,
12,
16,
20,
17,
21,
18,
22,
19,
23,
34,
24,
36,
24,
37,
25,
38,
26,
39,
40,
41,
42,
43,
44,
45,
46,
26,
47,
48
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
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,
46,
47,
48
},
conformers {
{
x {
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 107282, 10, -4 },
{ 98622, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 98622, 10, -4 },
{ 81301, 10, -4 },
{ 107282, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 70521, 10, -4 },
{ 66535, 10, -4 },
{ 74762, 10, -4 },
{ 78747, 10, -4 },
{ 83422, 10, -4 },
{ 87407, 10, -4 },
{ 58612, 10, -4 },
{ 4666, 10, -3 },
{ 6069, 10, -3 },
{ 112651, 10, -4 },
{ 98622, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 92422, 10, -4 },
{ 98622, 10, -4 },
{ 104822, 10, -4 },
{ 84401, 10, -4 },
{ 75932, 10, -4 },
{ 78201, 10, -4 },
{ 112651, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ 25, 10, -1 },
{ -2, 10, 0 },
{ -45, 10, -1 },
{ -5, 10, -1 },
{ -3, 10, 0 },
{ 1, 10, 0 },
{ 0, 10, 0 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -3, 10, 0 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ -15, 10, -1 },
{ -15, 10, -1 },
{ -35, 10, -1 },
{ 3, 10, 0 },
{ 45, 10, -1 },
{ -14653, 10, -4 },
{ -35347, 10, -4 },
{ 15, 10, -1 },
{ 45, 10, -1 },
{ 4, 10, 0 },
{ -19792, 10, -4 },
{ -30208, 10, -4 },
{ 15826, 10, -4 },
{ 8923, 10, -4 },
{ -5826, 10, -4 },
{ 1077, 10, -4 },
{ 9174, 10, -4 },
{ 16077, 10, -4 },
{ -19, 10, -2 },
{ -88, 10, -2 },
{ -331, 10, -2 },
{ 269, 10, -2 },
{ 512, 10, -2 },
{ -8454, 10, -4 },
{ -41546, 10, -4 },
{ 15, 10, -1 },
{ 88, 10, -2 },
{ 15, 10, -1 },
{ 50369, 10, -4 },
{ 481, 10, -2 },
{ 39631, 10, -4 },
{ 431, 10, -2 },
{ -16671, 10, -4 },
{ -33329, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
9,
9,
10,
11,
11,
11,
12,
12,
13,
14,
18,
19,
20,
21,
25
},
aid2 {
10,
17,
13,
14,
16,
12,
16,
20,
17,
21,
18,
19,
24,
24,
25,
26,
26
}
}
}
}
}
},
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 { 535, 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 6
},
{
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
80000000000000814000001E00100000000C0CE19806320682C004008802255250008208002422
000888818C0CC80C663284B53B963928E6D61188A98798C8E08E80000200001800000000040000
300000000000000000'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-[3-(2,6-dimethylphenoxy)propyl]-1-oxo-2H-isoquinoline-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-[3-(2,6-dimethylphenoxy)propyl]-1-oxo-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 "N-[3-(2,6-dimethylphenoxy)propyl]-1-oxo-2H-i
soquinoline-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-[3-(2,6-dimethylphenoxy)propyl]-1-oxo-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 "N-[3-(2,6-dimethylphenoxy)propyl]-1-oxidanylidene-2H-isoqu
inoline-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-[3-(2,6-dimethylphenoxy)propyl]-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/C21H22N2O3/c1-14-7-5-8-15(2)19(14)26-12-6-11-22-2
1(25)18-13-16-9-3-4-10-17(16)20(24)23-18/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,22,2
5)(H,23,24)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XKTCNDBUHHYCAY-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 { 36, 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 "350.16304257"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H22N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "350.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C(=CC=C1)C)OCCCNC(=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 "CC1=C(C(=CC=C1)C)OCCCNC(=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 "350.16304257"
}
},
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
}
}
}