PC-Compounds ::= {
{
id {
id cid 54738260
},
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,
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,
h
},
charge {
{
aid 1,
value -1
}
}
},
bonds {
aid1 {
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
19,
19,
19,
20,
20,
20,
22,
22,
23,
23,
24,
26,
26,
26,
27,
27,
27
},
aid2 {
17,
46,
24,
26,
25,
27,
18,
21,
10,
12,
13,
11,
18,
36,
16,
21,
43,
11,
28,
29,
30,
31,
19,
32,
33,
20,
34,
35,
16,
17,
22,
17,
18,
21,
23,
37,
38,
39,
40,
41,
42,
24,
44,
25,
45,
25,
47,
48,
49,
50,
51,
52
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
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 {
{ 55538, 10, -4 },
{ 41463, 10, -4 },
{ 6161, 10, -4 },
{ 6161, 10, -4 },
{ 58783, 10, -4 },
{ 58783, 10, -4 },
{ 93424, 10, -4 },
{ 67443, 10, -4 },
{ 41463, 10, -4 },
{ 84764, 10, -4 },
{ 76104, 10, -4 },
{ 102084, 10, -4 },
{ 93424, 10, -4 },
{ 32802, 10, -4 },
{ 50123, 10, -4 },
{ 32802, 10, -4 },
{ 41463, 10, -4 },
{ 58783, 10, -4 },
{ 110745, 10, -4 },
{ 102084, 10, -4 },
{ 50123, 10, -4 },
{ 23863, 10, -4 },
{ 23863, 10, -4 },
{ 14802, 10, -4 },
{ 14802, 10, -4 },
{ 62, 10, -2 },
{ 62, 10, -2 },
{ 80779, 10, -4 },
{ 88749, 10, -4 },
{ 80089, 10, -4 },
{ 72118, 10, -4 },
{ 98099, 10, -4 },
{ 10607, 10, -3 },
{ 91304, 10, -4 },
{ 87318, 10, -4 },
{ 67443, 10, -4 },
{ 113845, 10, -4 },
{ 116114, 10, -4 },
{ 107645, 10, -4 },
{ 105184, 10, -4 },
{ 107454, 10, -4 },
{ 98984, 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 },
{ 71634, 10, -4 },
{ 61876, 10, -4 },
{ 41393, 10, -4 },
{ 71634, 10, -4 },
{ 41634, 10, -4 },
{ 61634, 10, -4 },
{ 56634, 10, -4 },
{ 41634, 10, -4 },
{ 56634, 10, -4 },
{ 61634, 10, -4 },
{ 56634, 10, -4 },
{ 71634, 10, -4 },
{ 56634, 10, -4 },
{ 56634, 10, -4 },
{ 46634, 10, -4 },
{ 61634, 10, -4 },
{ 61634, 10, -4 },
{ 61634, 10, -4 },
{ 76634, 10, -4 },
{ 46634, 10, -4 },
{ 61981, 10, -4 },
{ 41288, 10, -4 },
{ 56842, 10, -4 },
{ 46426, 10, -4 },
{ 71876, 10, -4 },
{ 31393, 10, -4 },
{ 51885, 10, -4 },
{ 51885, 10, -4 },
{ 66384, 10, -4 },
{ 66384, 10, -4 },
{ 51885, 10, -4 },
{ 51885, 10, -4 },
{ 7746, 10, -3 },
{ 70558, 10, -4 },
{ 50434, 10, -4 },
{ 56265, 10, -4 },
{ 64734, 10, -4 },
{ 67004, 10, -4 },
{ 71265, 10, -4 },
{ 79734, 10, -4 },
{ 82004, 10, -4 },
{ 35434, 10, -4 },
{ 6818, 10, -3 },
{ 35088, 10, -4 },
{ 74734, 10, -4 },
{ 71852, 10, -4 },
{ 78076, 10, -4 },
{ 71899, 10, -4 },
{ 31369, 10, -4 },
{ 25193, 10, -4 },
{ 31417, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
14,
14,
14,
15,
15,
16,
22,
23,
24
},
aid2 {
16,
21,
16,
17,
22,
17,
21,
23,
24,
25,
25
}
}
}
}
}
},
charge -1,
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 { 547, 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 3
},
{
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 8
},
{
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 '00000371E07B38000400000000000000000000000000000000003040
00000000000000810000001E00100800000C0CC1980632C683C006008802255250008208002122
000088810EECC80D662ACCF09B94702A66D619CAF907F0F03F0E20400102000240004080020400
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 "N-[2-(diethylamino)ethyl]-4-hydroxy-6,7-dimethoxy-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 "N-[2-(diethylamino)ethyl]-4-hydroxy-6,7-dimethoxy-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 "N-[2-(diethylamino)ethyl]-4-hydroxy-6,7-dimethoxy-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 "N-[2-(diethylamino)ethyl]-4-hydroxy-6,7-dimethoxy-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 "N-[2-(diethylamino)ethyl]-6,7-dimethoxy-4-oxidanyl-2-oxida
nylidene-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 "N-[2-(diethylamino)ethyl]-4-hydroxy-2-keto-6,7-dimethoxy-1
H-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/C18H25N3O5.ClH/c1-5-21(6-2)8-7-19-17(23)15-16(22)
11-9-13(25-3)14(26-4)10-12(11)20-18(15)24;/h9-10H,5-8H2,1-4H3,(H,19,23)(H2,20,
22,24);1H/p-1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "PPBOVDCFMBZSBS-UHFFFAOYSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "398.1482736"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H25ClN3O5-"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "398.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN(CC)CCNC(=O)C1=C(C2=CC(=C(C=C2NC1=O)OC)OC)O.[Cl-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN(CC)CCNC(=O)C1=C(C2=CC(=C(C=C2NC1=O)OC)OC)O.[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 { 1, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "398.1482736"
}
},
count {
heavy-atom 27,
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
}
}
}