PC-Compounds ::= {
{
id {
id cid 54741685
},
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
},
element {
cl,
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,
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
},
charge {
{
aid 1,
value -1
},
{
aid 7,
value 1
}
}
},
bonds {
aid1 {
2,
3,
3,
4,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
19,
21,
21,
22,
23,
23,
24,
24,
25,
27,
27,
27,
28,
28,
28
},
aid2 {
17,
19,
48,
20,
25,
27,
26,
28,
10,
11,
14,
29,
15,
17,
44,
20,
22,
45,
12,
15,
30,
13,
31,
32,
13,
33,
34,
35,
36,
16,
37,
38,
39,
40,
41,
42,
43,
18,
19,
20,
21,
22,
23,
24,
25,
46,
26,
47,
26,
49,
50,
51,
52,
53,
54
},
order {
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,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 7,
top 12,
bottom 15,
below 30,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 55851, 10, -4 },
{ 58783, 10, -4 },
{ 41463, 10, -4 },
{ 58783, 10, -4 },
{ 6161, 10, -4 },
{ 6161, 10, -4 },
{ 93899, 10, -4 },
{ 67443, 10, -4 },
{ 41463, 10, -4 },
{ 84764, 10, -4 },
{ 100591, 10, -4 },
{ 85809, 10, -4 },
{ 95591, 10, -4 },
{ 101331, 10, -4 },
{ 76104, 10, -4 },
{ 110841, 10, -4 },
{ 58783, 10, -4 },
{ 50123, 10, -4 },
{ 41463, 10, -4 },
{ 50123, 10, -4 },
{ 32802, 10, -4 },
{ 32802, 10, -4 },
{ 23863, 10, -4 },
{ 23863, 10, -4 },
{ 14802, 10, -4 },
{ 14802, 10, -4 },
{ 62, 10, -2 },
{ 62, 10, -2 },
{ 91378, 10, -4 },
{ 85088, 10, -4 },
{ 105607, 10, -4 },
{ 104739, 10, -4 },
{ 79609, 10, -4 },
{ 85161, 10, -4 },
{ 93675, 10, -4 },
{ 101255, 10, -4 },
{ 104242, 10, -4 },
{ 96445, 10, -4 },
{ 80089, 10, -4 },
{ 72118, 10, -4 },
{ 108926, 10, -4 },
{ 116738, 10, -4 },
{ 112757, 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 },
{ 71621, 10, -4 },
{ 71621, 10, -4 },
{ 41621, 10, -4 },
{ 61862, 10, -4 },
{ 41379, 10, -4 },
{ 60688, 10, -4 },
{ 56621, 10, -4 },
{ 41621, 10, -4 },
{ 56621, 10, -4 },
{ 53257, 10, -4 },
{ 46676, 10, -4 },
{ 44596, 10, -4 },
{ 6738, 10, -3 },
{ 61621, 10, -4 },
{ 64289, 10, -4 },
{ 61621, 10, -4 },
{ 56621, 10, -4 },
{ 61621, 10, -4 },
{ 46621, 10, -4 },
{ 56621, 10, -4 },
{ 46621, 10, -4 },
{ 61967, 10, -4 },
{ 41274, 10, -4 },
{ 56829, 10, -4 },
{ 46413, 10, -4 },
{ 71862, 10, -4 },
{ 31379, 10, -4 },
{ 66352, 10, -4 },
{ 62812, 10, -4 },
{ 49612, 10, -4 },
{ 57864, 10, -4 },
{ 46676, 10, -4 },
{ 4051, 10, -3 },
{ 387, 10, -2 },
{ 42075, 10, -4 },
{ 72854, 10, -4 },
{ 71197, 10, -4 },
{ 6637, 10, -3 },
{ 6637, 10, -3 },
{ 58393, 10, -4 },
{ 62373, 10, -4 },
{ 70186, 10, -4 },
{ 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,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
18,
18,
19,
21,
21,
22,
23,
24,
25
},
aid2 {
20,
22,
15,
19,
20,
21,
22,
23,
24,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.12.21"
},
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 { 608, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
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 '00000371E07B38000400000000000000000000000001600000003040
00000000000000810000001E00100800000C2CC1980632C683C006008802255250008208002122
000088810EECC80D662ACCF09B94702A66D619CAF907F0F03F0E20400102000240004080020400
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 "N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-4-hydroxy-6,7-dim
ethoxy-2-oxo-1H-quinoline-3-carboxamide;chloride"
},
{
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-[(1-ethyl-2-pyrrolidin-1-iumyl)methyl]-4-hydroxy-6,7-dim
ethoxy-2-oxo-1H-quinoline-3-carboxamide;chloride"
},
{
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-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-4-hydroxy-
6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide;chloride"
},
{
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-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-4-hydroxy-6,7-dim
ethoxy-2-oxo-1H-quinoline-3-carboxamide;chloride"
},
{
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-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-6,7-dimethoxy-4-o
xidanyl-2-oxidanylidene-1H-quinoline-3-carboxamide;chloride"
},
{
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-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-4-hydroxy-2-keto-
6,7-dimethoxy-1H-quinoline-3-carboxamide;chloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H25N3O5.ClH/c1-4-22-7-5-6-11(22)10-20-18(24)16
-17(23)12-8-14(26-2)15(27-3)9-13(12)21-19(16)25;/h8-9,11H,4-7,10H2,1-3H3,(H,20
,24)(H2,21,23,25);1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HVZFRSUHXSDLFX-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 "411.1560986"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H26ClN3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "411.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[NH+]1CCCC1CNC(=O)C2=C(C3=CC(=C(C=C3NC2=O)OC)OC)O.[Cl-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[NH+]1CCCC1CNC(=O)C2=C(C3=CC(=C(C=C3NC2=O)OC)OC)O.[Cl-]"
},
{
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 { 101, 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 "411.1560986"
}
},
count {
heavy-atom 28,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}