PC-Compounds ::= {
{
id {
id cid 54677162
},
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
},
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,
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,
2,
2,
3,
3,
4,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
20,
21,
24,
24,
25,
25,
26,
28,
28,
28,
29,
29,
29
},
aid2 {
55,
15,
16,
22,
48,
18,
26,
28,
27,
29,
23,
11,
12,
13,
17,
18,
44,
21,
23,
45,
14,
30,
31,
15,
32,
33,
16,
34,
35,
17,
36,
37,
38,
39,
40,
41,
42,
43,
19,
22,
23,
21,
22,
24,
25,
26,
46,
27,
47,
27,
49,
50,
51,
52,
53,
54
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
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,
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,
53,
54,
55
},
conformers {
{
x {
{ 57755, 10, -4 },
{ 119405, 10, -4 },
{ 41463, 10, -4 },
{ 58783, 10, -4 },
{ 6161, 10, -4 },
{ 6161, 10, -4 },
{ 58783, 10, -4 },
{ 102084, 10, -4 },
{ 67443, 10, -4 },
{ 41463, 10, -4 },
{ 93424, 10, -4 },
{ 110745, 10, -4 },
{ 102084, 10, -4 },
{ 84764, 10, -4 },
{ 119405, 10, -4 },
{ 110745, 10, -4 },
{ 76104, 10, -4 },
{ 58783, 10, -4 },
{ 50123, 10, -4 },
{ 32802, 10, -4 },
{ 32802, 10, -4 },
{ 41463, 10, -4 },
{ 50123, 10, -4 },
{ 23863, 10, -4 },
{ 23863, 10, -4 },
{ 14802, 10, -4 },
{ 14802, 10, -4 },
{ 62, 10, -2 },
{ 62, 10, -2 },
{ 9741, 10, -3 },
{ 89439, 10, -4 },
{ 11473, 10, -3 },
{ 106759, 10, -4 },
{ 95979, 10, -4 },
{ 99964, 10, -4 },
{ 80779, 10, -4 },
{ 88749, 10, -4 },
{ 125511, 10, -4 },
{ 121525, 10, -4 },
{ 106759, 10, -4 },
{ 11473, 10, -3 },
{ 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 },
{ 67755, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 46615, 10, -4 },
{ 71615, 10, -4 },
{ 71615, 10, -4 },
{ 61856, 10, -4 },
{ 41373, 10, -4 },
{ 41615, 10, -4 },
{ 56615, 10, -4 },
{ 56615, 10, -4 },
{ 41615, 10, -4 },
{ 61615, 10, -4 },
{ 61615, 10, -4 },
{ 46615, 10, -4 },
{ 56615, 10, -4 },
{ 56615, 10, -4 },
{ 41615, 10, -4 },
{ 61615, 10, -4 },
{ 61615, 10, -4 },
{ 56615, 10, -4 },
{ 56615, 10, -4 },
{ 46615, 10, -4 },
{ 61615, 10, -4 },
{ 46615, 10, -4 },
{ 61962, 10, -4 },
{ 41268, 10, -4 },
{ 56823, 10, -4 },
{ 46407, 10, -4 },
{ 71856, 10, -4 },
{ 31373, 10, -4 },
{ 66364, 10, -4 },
{ 66364, 10, -4 },
{ 66364, 10, -4 },
{ 66364, 10, -4 },
{ 47692, 10, -4 },
{ 40789, 10, -4 },
{ 51865, 10, -4 },
{ 51865, 10, -4 },
{ 55538, 10, -4 },
{ 62441, 10, -4 },
{ 36865, 10, -4 },
{ 36865, 10, -4 },
{ 66364, 10, -4 },
{ 66364, 10, -4 },
{ 50415, 10, -4 },
{ 35415, 10, -4 },
{ 68161, 10, -4 },
{ 35069, 10, -4 },
{ 74715, 10, -4 },
{ 71832, 10, -4 },
{ 78056, 10, -4 },
{ 7188, 10, -3 },
{ 3135, 10, -3 },
{ 25174, 10, -4 },
{ 31397, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
19,
19,
20,
20,
20,
21,
24,
25,
26
},
aid2 {
21,
23,
22,
23,
21,
22,
24,
25,
26,
27,
27
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 605, 10, 0 }
},
{
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 7
},
{
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
000088810EECC80F262ACCF09B87702A66D619DAF907F0F03F0E20400102000240004080020400
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-(3-morpholinopropyl)-2-oxo-1H-qu
inoline-3-carboxamide;hydrochloride"
},
{
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-[3-(4-morpholinyl)propyl]-2-oxo-
1H-quinoline-3-carboxamide;hydrochloride"
},
{
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-(3-morpholin-4-ylpropyl)-
2-oxo-1H-quinoline-3-carboxamide;hydrochloride"
},
{
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-(3-morpholin-4-ylpropyl)-2-oxo-1
H-quinoline-3-carboxamide;hydrochloride"
},
{
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-(3-morpholin-4-ylpropyl)-4-oxidanyl-2-oxid
anylidene-1H-quinoline-3-carboxamide;hydrochloride"
},
{
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-(3-morpholinopropyl)-1H-q
uinoline-3-carboxamide;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H25N3O6.ClH/c1-26-14-10-12-13(11-15(14)27-2)21
-19(25)16(17(12)23)18(24)20-4-3-5-22-6-8-28-9-7-22;/h10-11H,3-9H2,1-2H3,(H,20,
24)(H2,21,23,25);1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "MMOUKGVFFLRXKY-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 "427.1510133"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H26ClN3O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "427.9"
},
{
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)NCCCN3CCOCC3)O)OC.Cl"
},
{
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)NCCCN3CCOCC3)O)OC.Cl"
},
{
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 { 109, 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 "427.1510133"
}
},
count {
heavy-atom 29,
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
}
}
}