PC-Compounds ::= {
{
id {
id cid 54741684
},
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
},
element {
cl,
o,
o,
o,
o,
o,
o,
n,
n,
n,
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
},
charge {
{
aid 1,
value -1
},
{
aid 8,
value 1
}
}
},
bonds {
aid1 {
2,
2,
3,
4,
4,
5,
6,
6,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
20,
20,
21,
23,
23,
24,
24,
25,
27,
27,
27,
28,
28,
28
},
aid2 {
14,
15,
17,
19,
46,
22,
25,
27,
26,
28,
11,
12,
13,
29,
16,
17,
42,
21,
22,
43,
14,
30,
31,
15,
32,
33,
16,
34,
35,
36,
37,
38,
39,
40,
41,
18,
19,
22,
20,
21,
23,
24,
25,
44,
26,
45,
26,
47,
48,
49,
50,
51,
52
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 54069, 10, -4 },
{ 103424, 10, -4 },
{ 58783, 10, -4 },
{ 41463, 10, -4 },
{ 58783, 10, -4 },
{ 6161, 10, -4 },
{ 6161, 10, -4 },
{ 93424, 10, -4 },
{ 67443, 10, -4 },
{ 41463, 10, -4 },
{ 88424, 10, -4 },
{ 103424, 10, -4 },
{ 84764, 10, -4 },
{ 93424, 10, -4 },
{ 108424, 10, -4 },
{ 76104, 10, -4 },
{ 58783, 10, -4 },
{ 50123, 10, -4 },
{ 41463, 10, -4 },
{ 32802, 10, -4 },
{ 32802, 10, -4 },
{ 50123, 10, -4 },
{ 23863, 10, -4 },
{ 23863, 10, -4 },
{ 14802, 10, -4 },
{ 14802, 10, -4 },
{ 62, 10, -2 },
{ 62, 10, -2 },
{ 93424, 10, -4 },
{ 83675, 10, -4 },
{ 83675, 10, -4 },
{ 102348, 10, -4 },
{ 10925, 10, -3 },
{ 80779, 10, -4 },
{ 88749, 10, -4 },
{ 94501, 10, -4 },
{ 87598, 10, -4 },
{ 113174, 10, -4 },
{ 113174, 10, -4 },
{ 80089, 10, -4 },
{ 72118, 10, -4 },
{ 67443, 10, -4 },
{ 41463, 10, -4 },
{ 23935, 10, -4 },
{ 23935, 10, -4 },
{ 36093, 10, -4 },
{ 124, 10, -2 },
{ 6224, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 6224, 10, -4 },
{ 124, 10, -2 }
},
y {
{ 0, 10, 0 },
{ 78941, 10, -4 },
{ 71621, 10, -4 },
{ 71621, 10, -4 },
{ 41621, 10, -4 },
{ 61862, 10, -4 },
{ 41379, 10, -4 },
{ 61621, 10, -4 },
{ 56621, 10, -4 },
{ 41621, 10, -4 },
{ 70281, 10, -4 },
{ 61621, 10, -4 },
{ 56621, 10, -4 },
{ 78941, 10, -4 },
{ 70281, 10, -4 },
{ 61621, 10, -4 },
{ 61621, 10, -4 },
{ 56621, 10, -4 },
{ 61621, 10, -4 },
{ 56621, 10, -4 },
{ 46621, 10, -4 },
{ 46621, 10, -4 },
{ 61967, 10, -4 },
{ 41274, 10, -4 },
{ 56829, 10, -4 },
{ 46413, 10, -4 },
{ 71862, 10, -4 },
{ 31379, 10, -4 },
{ 51621, 10, -4 },
{ 74266, 10, -4 },
{ 66296, 10, -4 },
{ 55515, 10, -4 },
{ 595, 10, -2 },
{ 51871, 10, -4 },
{ 51871, 10, -4 },
{ 85047, 10, -4 },
{ 81062, 10, -4 },
{ 66296, 10, -4 },
{ 74266, 10, -4 },
{ 6637, 10, -3 },
{ 6637, 10, -3 },
{ 50421, 10, -4 },
{ 35421, 10, -4 },
{ 68167, 10, -4 },
{ 35075, 10, -4 },
{ 74721, 10, -4 },
{ 71838, 10, -4 },
{ 78062, 10, -4 },
{ 71886, 10, -4 },
{ 31356, 10, -4 },
{ 25179, 10, -4 },
{ 31403, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
18,
18,
19,
20,
20,
21,
23,
24,
25
},
aid2 {
21,
22,
19,
22,
20,
21,
23,
24,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 59, 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 7
},
{
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 4
},
{
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 6
},
{
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 '00000371E07B38000400000000000000000000000000000000003C40
80000000000000810000001E00100800000C0CE1980632C683C006008802255250008208002122
000088810EECC80F662ACCF09B97702A66D619DAF907F0F03F0E20400102000240004080020400
048000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-hydroxy-6,7-dimethoxy-N-(2-morpholin-4-ium-4-ylethyl)-2-
oxo-1H-quinoline-3-carboxamide;chloride"
},
{
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 "4-hydroxy-6,7-dimethoxy-N-[2-(4-morpholin-4-iumyl)ethyl]-2
-oxo-1H-quinoline-3-carboxamide;chloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-hydroxy-6,7-dimethoxy-N-(2-morpholin-4-ium-4-ylet
hyl)-2-oxo-1H-quinoline-3-carboxamide;chloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-hydroxy-6,7-dimethoxy-N-(2-morpholin-4-ium-4-ylethyl)-2-
oxo-1H-quinoline-3-carboxamide;chloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6,7-dimethoxy-N-(2-morpholin-4-ium-4-ylethyl)-4-oxidanyl-2
-oxidanylidene-1H-quinoline-3-carboxamide;chloride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-hydroxy-2-keto-6,7-dimethoxy-N-(2-morpholin-4-ium-4-ylet
hyl)-1H-quinoline-3-carboxamide;chloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C18H23N3O6.ClH/c1-25-13-9-11-12(10-14(13)26-2)20-
18(24)15(16(11)22)17(23)19-3-4-21-5-7-27-8-6-21;/h9-10H,3-8H2,1-2H3,(H,19,23)(
H2,20,22,24);1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YYBVZLPVKIDBEK-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "413.1353632"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H24ClN3O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "413.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=C(C=C2C(=C1)C(=C(C(=O)N2)C(=O)NCC[NH+]3CCOCC3)O)OC.[C
l-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=C(C=C2C(=C1)C(=C(C(=O)N2)C(=O)NCC[NH+]3CCOCC3)O)OC.[C
l-]"
},
{
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 { 111, 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 "413.1353632"
}
},
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 2,
tautomers -1
}
}
}