PC-Compounds ::= {
{
id {
id cid 56588145
},
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
},
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,
c,
c,
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,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
18,
19,
19,
20,
21,
21,
22,
24,
26,
26,
27,
28,
28
},
aid2 {
19,
28,
20,
28,
23,
12,
13,
34,
11,
23,
35,
16,
25,
25,
45,
46,
9,
10,
13,
11,
29,
30,
12,
17,
31,
32,
21,
33,
16,
18,
22,
18,
23,
25,
24,
26,
36,
37,
20,
22,
24,
27,
39,
38,
40,
27,
41,
42,
43,
44
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 112531, 10, -4 },
{ 112531, 10, -4 },
{ 50427, 10, -4 },
{ 26166, 10, -4 },
{ 59145, 10, -4 },
{ 76808, 10, -4 },
{ 59107, 10, -4 },
{ 41902, 10, -4 },
{ 50543, 10, -4 },
{ 4091, 10, -3 },
{ 50504, 10, -4 },
{ 31133, 10, -4 },
{ 32809, 10, -4 },
{ 85748, 10, -4 },
{ 67748, 10, -4 },
{ 85748, 10, -4 },
{ 47617, 10, -4 },
{ 76808, 10, -4 },
{ 103068, 10, -4 },
{ 103068, 10, -4 },
{ 28063, 10, -4 },
{ 94408, 10, -4 },
{ 59107, 10, -4 },
{ 94408, 10, -4 },
{ 67748, 10, -4 },
{ 44547, 10, -4 },
{ 3477, 10, -3 },
{ 118367, 10, -4 },
{ 56645, 10, -4 },
{ 52686, 10, -4 },
{ 44403, 10, -4 },
{ 48362, 10, -4 },
{ 31507, 10, -4 },
{ 2, 10, 0 },
{ 64527, 10, -4 },
{ 53678, 10, -4 },
{ 7688, 10, -3 },
{ 94408, 10, -4 },
{ 22001, 10, -4 },
{ 94408, 10, -4 },
{ 48705, 10, -4 },
{ 32866, 10, -4 },
{ 122975, 10, -4 },
{ 122975, 10, -4 },
{ 59131, 10, -4 },
{ 53726, 10, -4 }
},
y {
{ -18349, 10, -4 },
{ -34443, 10, -4 },
{ -21121, 10, -4 },
{ 17292, 10, -4 },
{ -6155, 10, -4 },
{ -36743, 10, -4 },
{ -36638, 10, -4 },
{ 13912, 10, -4 },
{ 8879, 10, -4 },
{ 23803, 10, -4 },
{ -1121, 10, -4 },
{ 25903, 10, -4 },
{ 9896, 10, -4 },
{ -21396, 10, -4 },
{ -21188, 10, -4 },
{ -31396, 10, -4 },
{ 3122, 10, -3 },
{ -16049, 10, -4 },
{ -21396, 10, -4 },
{ -31396, 10, -4 },
{ 3542, 10, -3 },
{ -16396, 10, -4 },
{ -16154, 10, -4 },
{ -36396, 10, -4 },
{ -31604, 10, -4 },
{ 40738, 10, -4 },
{ 42837, 10, -4 },
{ -26396, 10, -4 },
{ 7779, 10, -4 },
{ 14697, 10, -4 },
{ -21, 10, -4 },
{ -6939, 10, -4 },
{ 3834, 10, -4 },
{ 16646, 10, -4 },
{ -3075, 10, -4 },
{ 29918, 10, -4 },
{ -985, 10, -3 },
{ -10196, 10, -4 },
{ 36722, 10, -4 },
{ -42596, 10, -4 },
{ 45336, 10, -4 },
{ 48738, 10, -4 },
{ -30543, 10, -4 },
{ -22249, 10, -4 },
{ -42837, 10, -4 },
{ -33558, 10, -4 }
},
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,
8,
8,
10,
10,
12,
14,
14,
14,
15,
15,
16,
17,
19,
19,
20,
21,
26
},
aid2 {
12,
13,
16,
25,
10,
13,
12,
17,
21,
16,
18,
22,
18,
25,
24,
26,
20,
22,
24,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.01.05"
},
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 { 576, 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 5
},
{
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 4
},
{
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 '00000371E07BB0000000000000000000000000000001624000003C60
80000000000058B1FE00001E00100000000C0CC19E073DFEF2C99400A803377774008288293522
2008D9A13EECD89D26FAC4F59BA431AA66D61BCEE9E7B8D9F39EA0400102000240004080020400
048000000000000000'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 "6-amino-N-[2-(1H-indol-3-yl)ethyl]-[1,3]dioxolo[4,5-g]quin
oline-7-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 "6-amino-N-[2-(1H-indol-3-yl)ethyl]-[1,3]dioxolo[4,5-g]quin
oline-7-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 "6-amino-N-[2-(1H-indol-3-yl)ethyl]-[1,3]diox
olo[4,5-g]quinoline-7-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 "6-amino-N-[2-(1H-indol-3-yl)ethyl]-[1,3]dioxolo[4,5-g]quin
oline-7-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 "6-azanyl-N-[2-(1H-indol-3-yl)ethyl]-[1,3]dioxolo[4,5-g]qui
noline-7-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 "6-amino-N-[2-(1H-indol-3-yl)ethyl]-[1,3]dioxolo[4,5-g]quin
oline-7-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/C21H18N4O3/c22-20-15(7-13-8-18-19(28-11-27-18)9-1
7(13)25-20)21(26)23-6-5-12-10-24-16-4-2-1-3-14(12)16/h1-4,7-10,24H,5-6,11H2,(H
2,22,25)(H,23,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WNBZIJXYKUPXDE-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 "374.13789045"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H18N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "374.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1OC2=CC3=CC(=C(N=C3C=C2O1)N)C(=O)NCCC4=CNC5=CC=CC=C54"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1OC2=CC3=CC(=C(N=C3C=C2O1)N)C(=O)NCCC4=CNC5=CC=CC=C54"
},
{
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 { 102, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "374.13789045"
}
},
count {
heavy-atom 28,
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
}
}
}