PC-Compounds ::= {
{
id {
id cid 9867770
},
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,
57,
58
},
element {
o,
o,
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,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
19,
19,
21,
22,
22,
22,
23,
23,
25,
25,
25,
26,
26,
27,
28,
29,
29,
30,
31,
31,
32,
32,
32
},
aid2 {
12,
13,
18,
32,
26,
31,
28,
31,
20,
24,
11,
20,
42,
22,
24,
50,
10,
12,
33,
34,
15,
35,
36,
13,
14,
37,
38,
18,
17,
19,
25,
39,
40,
17,
20,
24,
41,
21,
21,
43,
44,
23,
45,
46,
27,
29,
47,
48,
49,
27,
28,
51,
30,
30,
52,
53,
54,
55,
56,
57,
58
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
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,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58
},
conformers {
{
x {
{ 46497, 10, -4 },
{ 2868, 10, -3 },
{ 105992, 10, -4 },
{ 92053, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 3801, 10, -3 },
{ 29409, 10, -4 },
{ 5532, 10, -3 },
{ 37895, 10, -4 },
{ 46381, 10, -4 },
{ 5532, 10, -3 },
{ 29524, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 3732, 10, -3 },
{ 46381, 10, -4 },
{ 72641, 10, -4 },
{ 3732, 10, -3 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 20922, 10, -4 },
{ 98622, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 101941, 10, -4 },
{ 2, 10, 0 },
{ 40198, 10, -4 },
{ 44103, 10, -4 },
{ 27221, 10, -4 },
{ 23316, 10, -4 },
{ 35707, 10, -4 },
{ 31802, 10, -4 },
{ 31712, 10, -4 },
{ 35617, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 46453, 10, -4 },
{ 31963, 10, -4 },
{ 92082, 10, -4 },
{ 96067, 10, -4 },
{ 1776, 10, -3 },
{ 15589, 10, -4 },
{ 24084, 10, -4 },
{ 75932, 10, -4 },
{ 103991, 10, -4 },
{ 75932, 10, -4 },
{ 75932, 10, -4 },
{ 107837, 10, -4 },
{ 100653, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 }
},
y {
{ -25398, 10, -4 },
{ -15294, 10, -4 },
{ 51618, 10, -4 },
{ 59666, 10, -4 },
{ -15052, 10, -4 },
{ -52, 10, -4 },
{ -15052, 10, -4 },
{ 14948, 10, -4 },
{ -40497, 10, -4 },
{ -45597, 10, -4 },
{ -10052, 10, -4 },
{ -30498, 10, -4 },
{ -15399, 10, -4 },
{ -52, 10, -4 },
{ -55597, 10, -4 },
{ -52, 10, -4 },
{ 4948, 10, -4 },
{ -1026, 10, -3 },
{ 5294, 10, -4 },
{ -10052, 10, -4 },
{ 156, 10, -4 },
{ 19948, 10, -4 },
{ 29948, 10, -4 },
{ 4948, 10, -4 },
{ -60696, 10, -4 },
{ 44948, 10, -4 },
{ 34948, 10, -4 },
{ 49948, 10, -4 },
{ 34948, 10, -4 },
{ 44948, 10, -4 },
{ 60696, 10, -4 },
{ -10327, 10, -4 },
{ -46299, 10, -4 },
{ -3935, 10, -3 },
{ -39796, 10, -4 },
{ -46744, 10, -4 },
{ -24697, 10, -4 },
{ -31645, 10, -4 },
{ -61398, 10, -4 },
{ -54449, 10, -4 },
{ 11148, 10, -4 },
{ -21252, 10, -4 },
{ 11494, 10, -4 },
{ 3276, 10, -4 },
{ 14122, 10, -4 },
{ 21024, 10, -4 },
{ -55363, 10, -4 },
{ -63858, 10, -4 },
{ -6603, 10, -3 },
{ 18048, 10, -4 },
{ 31848, 10, -4 },
{ 31848, 10, -4 },
{ 48048, 10, -4 },
{ 62614, 10, -4 },
{ 66761, 10, -4 },
{ -4946, 10, -4 },
{ -7248, 10, -4 },
{ -15708, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
11,
11,
13,
14,
14,
16,
16,
18,
19,
23,
23,
26,
26,
28,
29
},
aid2 {
11,
20,
13,
14,
18,
17,
19,
17,
20,
21,
21,
27,
29,
27,
28,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 698, 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 "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 9
},
{
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 "2021.10.14"
},
value binary '00000371E07B38000000000000000000000000000001200000003060
80000000000048814000001E00100000000C0CE1980732CE82C004008802255250008208002120
000888810FCCC81F262ACCF19BA7382AE6C619DEE987B0D0130E20000102000250004000020400
04A000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pentoxy-1
H-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 "2021.10.14"
},
value sval "N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pentoxy-1
H-quinoline-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pe
ntoxy-1H-quinoline-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pentoxy-1
H-quinoline-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxidanylidene-8
-pentoxy-1H-quinoline-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "8-amoxy-2-keto-7-methoxy-N-piperonyl-1H-quinoline-3-carbox
amide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H26N2O6/c1-3-4-5-10-30-22-19(29-2)9-7-16-12-17
(24(28)26-21(16)22)23(27)25-13-15-6-8-18-20(11-15)32-14-31-18/h6-9,11-12H,3-5,
10,13-14H2,1-2H3,(H,25,27)(H,26,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GRAJFFFXJYFVOC-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 44, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "438.17908655"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H26N2O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "438.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCOC1=C(C=CC2=C1NC(=O)C(=C2)C(=O)NCC3=CC4=C(C=C3)OCO4)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCOC1=C(C=CC2=C1NC(=O)C(=C2)C(=O)NCC3=CC4=C(C=C3)OCO4)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 951, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "438.17908655"
}
},
count {
heavy-atom 32,
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
}
}
}