PC-Compounds ::= {
{
id {
id cid 70020190
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
9,
10,
11,
11,
13,
13,
14,
14,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
26,
27,
27,
27
},
aid2 {
10,
40,
12,
15,
8,
12,
17,
9,
19,
20,
15,
18,
21,
8,
9,
10,
13,
14,
11,
12,
15,
16,
28,
16,
29,
30,
31,
32,
33,
22,
23,
34,
35,
36,
37,
38,
39,
41,
42,
43,
25,
44,
26,
45,
25,
26,
27,
46,
47,
48,
49,
50
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
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
},
conformers {
{
x {
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 29176, 10, -4 },
{ 72641, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 63981, 10, -4 },
{ 2, 10, 0 },
{ 4666, 10, -3 },
{ 81301, 10, -4 },
{ 20574, 10, -4 },
{ 37894, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 107282, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 4046, 10, -3 },
{ 4666, 10, -3 },
{ 5286, 10, -3 },
{ 23736, 10, -4 },
{ 15241, 10, -4 },
{ 17413, 10, -4 },
{ 40931, 10, -4 },
{ 43299, 10, -4 },
{ 34856, 10, -4 },
{ 5203, 10, -3 },
{ 66441, 10, -4 },
{ 72641, 10, -4 },
{ 78841, 10, -4 },
{ 89962, 10, -4 },
{ 75932, 10, -4 },
{ 103991, 10, -4 },
{ 89962, 10, -4 },
{ 110382, 10, -4 },
{ 112651, 10, -4 },
{ 104182, 10, -4 }
},
y {
{ 17277, 10, -4 },
{ -12723, 10, -4 },
{ 17277, 10, -4 },
{ -12723, 10, -4 },
{ 17623, 10, -4 },
{ 2277, 10, -4 },
{ 2277, 10, -4 },
{ -7723, 10, -4 },
{ 7624, 10, -4 },
{ 7277, 10, -4 },
{ 2277, 10, -4 },
{ -7723, 10, -4 },
{ -1307, 10, -3 },
{ 2485, 10, -4 },
{ 7277, 10, -4 },
{ -7931, 10, -4 },
{ -22723, 10, -4 },
{ 7277, 10, -4 },
{ 22723, 10, -4 },
{ 22523, 10, -4 },
{ -7723, 10, -4 },
{ 2277, 10, -4 },
{ 17277, 10, -4 },
{ 17277, 10, -4 },
{ 7277, 10, -4 },
{ 22277, 10, -4 },
{ 22277, 10, -4 },
{ -19269, 10, -4 },
{ 5606, 10, -4 },
{ -11052, 10, -4 },
{ -22723, 10, -4 },
{ -28923, 10, -4 },
{ -22723, 10, -4 },
{ 28056, 10, -4 },
{ 25885, 10, -4 },
{ 1739, 10, -3 },
{ 17118, 10, -4 },
{ 2556, 10, -3 },
{ 27927, 10, -4 },
{ 20377, 10, -4 },
{ -7723, 10, -4 },
{ -13923, 10, -4 },
{ -7723, 10, -4 },
{ -3923, 10, -4 },
{ 20377, 10, -4 },
{ 4177, 10, -4 },
{ 28477, 10, -4 },
{ 16908, 10, -4 },
{ 25377, 10, -4 },
{ 27646, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
7,
7,
7,
8,
9,
10,
11,
13,
14,
18,
18,
22,
23,
24,
24
},
aid2 {
8,
12,
8,
9,
10,
13,
14,
11,
12,
16,
16,
22,
23,
25,
26,
25,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 622, 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 "2021.10.14"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
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 "2021.10.14"
},
value binary '00000371E07B30000000000000000000000000000000000000003060
80000000000000814000001E00000800000C0C81980432C0830002008802255250008200002122
00088801086CC808262AC8D1D184700866C601C8D90790C0200E08000000040200001000000008
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-(dimethylamino)-4-hydroxy-N,1-dimethyl-2-oxo-N-(p-tolyl)
quinoline-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-(dimethylamino)-4-hydroxy-N,1-dimethyl-N-(4-methylphenyl
)-2-oxo-3-quinolinecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-(dimethylamino)-4-hydroxy-N,1-dimethyl-N-(
4-methylphenyl)-2-oxoquinoline-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-(dimethylamino)-4-hydroxy-N,1-dimethyl-N-(4-methylphenyl
)-2-oxoquinoline-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-(dimethylamino)-N,1-dimethyl-N-(4-methylphenyl)-4-oxidan
yl-2-oxidanylidene-quinoline-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-(dimethylamino)-4-hydroxy-2-keto-N,1-dimethyl-N-(p-tolyl
)quinoline-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H23N3O3/c1-13-9-11-14(12-10-13)23(4)20(26)18-1
9(25)17-15(22(2)3)7-6-8-16(17)24(5)21(18)27/h6-12,25H,1-5H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GFJKULVZEQJUKR-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 31, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "365.17394160"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H23N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "365.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(C=C1)N(C)C(=O)C2=C(C3=C(C=CC=C3N(C)C)N(C2=O)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(C=C1)N(C)C(=O)C2=C(C3=C(C=CC=C3N(C)C)N(C2=O)C)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 641, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "365.17394160"
}
},
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 1,
tautomers -1
}
}
}