PC-Compounds ::= {
{
id {
id cid 24819744
},
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 {
f,
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,
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,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
10,
10,
12,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
24,
25,
25,
26,
27,
28,
28,
29,
29,
31,
31,
31,
32,
32,
32
},
aid2 {
30,
11,
23,
31,
26,
32,
11,
12,
18,
9,
10,
8,
11,
13,
9,
16,
17,
13,
14,
15,
33,
34,
35,
19,
20,
24,
25,
21,
36,
22,
37,
38,
39,
40,
23,
41,
27,
42,
22,
43,
44,
26,
28,
45,
29,
46,
27,
47,
30,
48,
30,
49,
50,
51,
52,
53,
54,
55
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 89962, 10, -4 },
{ 38, 10, -1 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 532, 10, -2 },
{ 49215, 10, -4 },
{ 6069, 10, -3 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 60881, 10, -4 },
{ 6935, 10, -3 },
{ 67081, 10, -4 },
{ 72641, 10, -4 },
{ 58612, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 58612, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 86671, 10, -4 },
{ 95522, 10, -4 },
{ 103991, 10, -4 },
{ 101722, 10, -4 },
{ 83762, 10, -4 },
{ 89962, 10, -4 },
{ 96162, 10, -4 }
},
y {
{ 45, 10, -1 },
{ 15, 10, -1 },
{ -15, 10, -1 },
{ -35, 10, -1 },
{ 15, 10, -1 },
{ -2, 10, 0 },
{ 0, 10, 0 },
{ -5, 10, -1 },
{ -15, 10, -1 },
{ -15, 10, -1 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ 3, 10, 0 },
{ 347, 10, -4 },
{ -20347, 10, -4 },
{ 1, 10, 0 },
{ -15, 10, -1 },
{ -3, 10, 0 },
{ -4792, 10, -4 },
{ -15208, 10, -4 },
{ -2, 10, 0 },
{ 4, 10, 0 },
{ 25, 10, -1 },
{ -3, 10, 0 },
{ -35, 10, -1 },
{ 45, 10, -1 },
{ 3, 10, 0 },
{ 4, 10, 0 },
{ -2, 10, 0 },
{ -45, 10, -1 },
{ 30826, 10, -4 },
{ 23923, 10, -4 },
{ -19, 10, -2 },
{ 6546, 10, -4 },
{ -26546, 10, -4 },
{ 4631, 10, -4 },
{ 69, 10, -2 },
{ 15369, 10, -4 },
{ -88, 10, -2 },
{ -331, 10, -2 },
{ -1671, 10, -4 },
{ -18329, 10, -4 },
{ 431, 10, -2 },
{ 188, 10, -2 },
{ -412, 10, -2 },
{ 512, 10, -2 },
{ 269, 10, -2 },
{ -25369, 10, -4 },
{ -231, 10, -2 },
{ -14631, 10, -4 },
{ -45, 10, -1 },
{ -512, 10, -2 },
{ -45, 10, -1 }
},
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 {
6,
6,
7,
7,
8,
8,
9,
10,
14,
14,
15,
15,
16,
17,
19,
20,
21,
23,
24,
25,
26,
28,
29
},
aid2 {
9,
10,
8,
13,
9,
16,
17,
13,
19,
20,
24,
25,
21,
22,
23,
27,
22,
26,
28,
29,
27,
30,
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 { 612, 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 5
},
{
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 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 "2021.10.14"
},
value binary '00000371E07B31000000000000000000000000000000000000003C60
C1000000000000B1F400001F00000000000C0CC19E0E32C6F3081400A803257254008288202522
200898213EECD80D26F2C4B59B84312A64C611CAE987BCD8F38EA0000100000240004000020000
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 "2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-methy
l-quinoline-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 "2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-methy
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 "2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-
N-methylquinoline-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 "2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-methy
lquinoline-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 "2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-methy
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 "2-(3,4-dimethoxyphenyl)-N-(4-fluorobenzyl)-N-methyl-cincho
ninamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H23FN2O3/c1-29(16-17-8-11-19(27)12-9-17)26(30)
21-15-23(28-22-7-5-4-6-20(21)22)18-10-13-24(31-2)25(14-18)32-3/h4-15H,16H2,1-3
H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PODLJCCCRYNUTA-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 { 48, 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 "430.16927076"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H23FN2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "430.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(CC1=CC=C(C=C1)F)C(=O)C2=CC(=NC3=CC=CC=C32)C4=CC(=C(C=C4
)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 "CN(CC1=CC=C(C=C1)F)C(=O)C2=CC(=NC3=CC=CC=C32)C4=CC(=C(C=C4
)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 "430.16927076"
}
},
count {
heavy-atom 32,
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
}
}
}