PC-Compounds ::= {
{
id {
id cid 60578216
},
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,
49,
50,
51,
52,
53,
54,
55,
56
},
element {
o,
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
20,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
12,
13,
14,
22,
19,
26,
10,
19,
42,
21,
26,
52,
8,
9,
10,
11,
12,
31,
32,
13,
33,
34,
35,
36,
14,
15,
37,
38,
39,
40,
17,
16,
41,
18,
20,
18,
43,
44,
21,
45,
46,
47,
23,
48,
49,
50,
24,
51,
25,
27,
26,
28,
29,
53,
30,
54,
30,
55,
56
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
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,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 62641, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 62641, 10, -4 },
{ 77641, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 57641, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 98622, 10, -4 },
{ 63981, 10, -4 },
{ 89962, 10, -4 },
{ 55321, 10, -4 },
{ 98622, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 56815, 10, -4 },
{ 63718, 10, -4 },
{ 82391, 10, -4 },
{ 82391, 10, -4 },
{ 74762, 10, -4 },
{ 78747, 10, -4 },
{ 52892, 10, -4 },
{ 52892, 10, -4 },
{ 78467, 10, -4 },
{ 71564, 10, -4 },
{ 75932, 10, -4 },
{ 58612, 10, -4 },
{ 103991, 10, -4 },
{ 103991, 10, -4 },
{ 83762, 10, -4 },
{ 89962, 10, -4 },
{ 96162, 10, -4 },
{ 101722, 10, -4 },
{ 103991, 10, -4 },
{ 95522, 10, -4 },
{ 4666, 10, -3 },
{ 6069, 10, -3 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ 3616, 10, -3 },
{ 2884, 10, -3 },
{ -1116, 10, -3 },
{ -3616, 10, -3 },
{ 384, 10, -3 },
{ -2116, 10, -3 },
{ 1884, 10, -3 },
{ 1884, 10, -3 },
{ 275, 10, -2 },
{ 884, 10, -3 },
{ 1384, 10, -3 },
{ 275, 10, -2 },
{ 3616, 10, -3 },
{ 1884, 10, -3 },
{ 384, 10, -3 },
{ -116, 10, -3 },
{ 1384, 10, -3 },
{ 384, 10, -3 },
{ -616, 10, -3 },
{ -1116, 10, -3 },
{ -1116, 10, -3 },
{ 3384, 10, -3 },
{ -616, 10, -3 },
{ -1116, 10, -3 },
{ -2116, 10, -3 },
{ -2616, 10, -3 },
{ -5814, 10, -4 },
{ -26507, 10, -4 },
{ -10952, 10, -4 },
{ -21368, 10, -4 },
{ 16719, 10, -4 },
{ 12734, 10, -4 },
{ 23515, 10, -4 },
{ 31485, 10, -4 },
{ 3014, 10, -4 },
{ 9916, 10, -4 },
{ 31485, 10, -4 },
{ 23515, 10, -4 },
{ 38281, 10, -4 },
{ 42266, 10, -4 },
{ 74, 10, -3 },
{ 694, 10, -3 },
{ 1694, 10, -3 },
{ 74, 10, -3 },
{ -1116, 10, -3 },
{ -1736, 10, -3 },
{ -1116, 10, -3 },
{ 2847, 10, -3 },
{ 3694, 10, -3 },
{ 39209, 10, -4 },
{ 4, 10, -3 },
{ -2426, 10, -3 },
{ 386, 10, -4 },
{ -32706, 10, -4 },
{ -7831, 10, -4 },
{ -24489, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
11,
11,
14,
15,
16,
17,
21,
23,
24,
24,
25,
25,
27,
28,
29
},
aid2 {
21,
26,
14,
15,
17,
16,
18,
18,
23,
24,
25,
27,
26,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 67, 10, 1 }
},
{
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 4
},
{
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 5
},
{
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 '00000371E07B38000000000000000000000000000000000000003460
81000000000000814000001E00100000000E0CE19806320682C004008802255250008208002422
000888818E0CC80C663284B53B96312864C61188A987B8E8EC8FA0000200001800004000040000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[[4-(2-methoxy-5-methyl-phenyl)tetrahydropyran-4-yl]meth
yl]-1-oxo-2H-isoquinoline-3-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 "N-[[4-(2-methoxy-5-methylphenyl)-4-oxanyl]methyl]-1-oxo-2H
-isoquinoline-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1
-oxo-2H-isoquinoline-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-oxo-2H
-isoquinoline-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[[4-(2-methoxy-5-methyl-phenyl)oxan-4-yl]methyl]-1-oxida
nylidene-2H-isoquinoline-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-keto-N-[[4-(2-methoxy-5-methyl-phenyl)tetrahydropyran-4-
yl]methyl]-2H-isoquinoline-3-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/C24H26N2O4/c1-16-7-8-21(29-2)19(13-16)24(9-11-30-
12-10-24)15-25-23(28)20-14-17-5-3-4-6-18(17)22(27)26-20/h3-8,13-14H,9-12,15H2,
1-2H3,(H,25,28)(H,26,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "QNOOCORXONECEP-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 { 33, 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 "406.18925731"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H26N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "406.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC(=C(C=C1)OC)C2(CCOCC2)CNC(=O)C3=CC4=CC=CC=C4C(=O)N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC(=C(C=C1)OC)C2(CCOCC2)CNC(=O)C3=CC4=CC=CC=C4C(=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 { 767, 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 "406.18925731"
}
},
count {
heavy-atom 30,
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
}
}
}