PC-Compounds ::= {
{
id {
id cid 24819743
},
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,
56,
57,
58,
59,
60,
61
},
element {
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
10,
10,
11,
11,
12,
12,
13,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
24,
24,
25,
26,
26,
27,
27,
28,
28,
28,
29,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
9,
21,
32,
23,
33,
6,
9,
15,
13,
14,
7,
34,
35,
10,
36,
37,
9,
11,
12,
16,
18,
13,
19,
14,
38,
20,
17,
39,
40,
41,
21,
42,
26,
27,
22,
43,
24,
44,
25,
45,
23,
23,
46,
25,
47,
48,
29,
49,
30,
50,
29,
30,
31,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
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,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
conformers {
{
x {
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 532, 10, -2 },
{ 49215, 10, -4 },
{ 66101, 10, -4 },
{ 70087, 10, -4 },
{ 6069, 10, -3 },
{ 60881, 10, -4 },
{ 6935, 10, -3 },
{ 67081, 10, -4 },
{ 49951, 10, -4 },
{ 7801, 10, -3 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 7801, 10, -3 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 72641, 10, -4 },
{ 58612, 10, -4 },
{ 86671, 10, -4 },
{ 72641, 10, -4 },
{ 86862, 10, -4 },
{ 95331, 10, -4 },
{ 93062, 10, -4 },
{ 5286, 10, -3 },
{ 4666, 10, -3 },
{ 4046, 10, -3 },
{ 75741, 10, -4 },
{ 7801, 10, -3 },
{ 69541, 10, -4 }
},
y {
{ -5, 10, -1 },
{ 4, 10, 0 },
{ 5, 10, 0 },
{ -5, 10, -1 },
{ -4, 10, 0 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ 2, 10, 0 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ -1, 10, 0 },
{ 25, 10, -1 },
{ -4, 10, 0 },
{ 25, 10, -1 },
{ -19653, 10, -4 },
{ -40347, 10, -4 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ -24792, 10, -4 },
{ -35208, 10, -4 },
{ -35, 10, -1 },
{ -5, 10, 0 },
{ -5, 10, 0 },
{ -4, 10, 0 },
{ -55, 10, -1 },
{ -55, 10, -1 },
{ 5, 10, 0 },
{ 55, 10, -1 },
{ 10826, 10, -4 },
{ 3923, 10, -4 },
{ 4174, 10, -4 },
{ 11077, 10, -4 },
{ -219, 10, -2 },
{ -15369, 10, -4 },
{ -131, 10, -2 },
{ -4631, 10, -4 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ -13454, 10, -4 },
{ -46546, 10, -4 },
{ 381, 10, -2 },
{ -21671, 10, -4 },
{ -38329, 10, -4 },
{ -288, 10, -2 },
{ -531, 10, -2 },
{ -369, 10, -2 },
{ -612, 10, -2 },
{ -60369, 10, -4 },
{ -581, 10, -2 },
{ -49631, 10, -4 },
{ 5, 10, 0 },
{ 562, 10, -2 },
{ 5, 10, 0 },
{ 49631, 10, -4 },
{ 581, 10, -2 },
{ 60369, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
8,
8,
10,
10,
11,
11,
12,
13,
16,
17,
17,
18,
19,
20,
21,
22,
24,
26,
27,
28,
28
},
aid2 {
13,
14,
11,
12,
16,
18,
13,
19,
14,
20,
21,
26,
27,
22,
24,
25,
23,
23,
25,
29,
30,
29,
30
}
}
}
}
}
},
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 { 62, 10, 1 }
},
{
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 0
},
{
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 7
},
{
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 '00000371E07B30000000000000000000000000000000000000003C60
C1000000000000B1F400001E00000000000C0CC19E0632C6F3081400A803257254008288202522
200898213EECD80D26F2C4B59B84312A64C611CAE9879CD8F28EE000010000024000C000020000
048000000000000000'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 "N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(p-tolyl)quino
line-4-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 "N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(4-methylpheny
l)-4-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 "N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-
(4-methylphenyl)quinoline-4-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 "N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(4-methylpheny
l)quinoline-4-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 "N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(4-methylpheny
l)quinoline-4-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 "N-homoveratryl-N-methyl-2-(p-tolyl)cinchoninamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C28H28N2O3/c1-19-9-12-21(13-10-19)25-18-23(22-7-5
-6-8-24(22)29-25)28(31)30(2)16-15-20-11-14-26(32-3)27(17-20)33-4/h5-14,17-18H,
15-16H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "TZZOITOSVBLTCO-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 { 56, 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 "440.20999276"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H28N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "440.5"
},
{
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)C2=NC3=CC=CC=C3C(=C2)C(=O)N(C)CCC4=CC(=C(C=C
4)OC)OC"
},
{
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)C2=NC3=CC=CC=C3C(=C2)C(=O)N(C)CCC4=CC(=C(C=C
4)OC)OC"
},
{
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 { 517, 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 "440.20999276"
}
},
count {
heavy-atom 33,
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
}
}
}