PC-Compounds ::= {
{
id {
id cid 53382836
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
7,
7,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
23,
24,
24,
27,
27,
28,
28,
30,
30,
30,
31,
31,
31
},
aid2 {
25,
30,
25,
29,
31,
11,
16,
17,
16,
49,
50,
26,
8,
12,
13,
14,
18,
19,
10,
15,
20,
32,
17,
25,
21,
22,
33,
34,
35,
36,
37,
38,
39,
40,
41,
16,
26,
42,
21,
43,
22,
44,
23,
24,
45,
46,
27,
47,
28,
48,
29,
51,
29,
52,
53,
54,
55,
56,
57,
58
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
triple,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 15,
bottom 20,
below 32,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 55981, 10, -4 },
{ 35981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 55981, 10, -4 },
{ 62181, 10, -4 },
{ 55981, 10, -4 },
{ 35981, 10, -4 },
{ 29781, 10, -4 },
{ 35981, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 23291, 10, -4 },
{ 2866, 10, -3 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 83722, 10, -4 },
{ 85991, 10, -4 },
{ 77522, 10, -4 },
{ 4042, 10, -3 },
{ 31951, 10, -4 },
{ 3422, 10, -3 }
},
y {
{ 75, 10, -2 },
{ 225, 10, -2 },
{ 525, 10, -2 },
{ -75, 10, -2 },
{ -75, 10, -2 },
{ 175, 10, -2 },
{ -475, 10, -2 },
{ -375, 10, -2 },
{ 125, 10, -2 },
{ 75, 10, -2 },
{ -175, 10, -2 },
{ -575, 10, -2 },
{ -475, 10, -2 },
{ -475, 10, -2 },
{ 75, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ 225, 10, -2 },
{ -225, 10, -2 },
{ -225, 10, -2 },
{ 275, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ 375, 10, -2 },
{ 375, 10, -2 },
{ 425, 10, -2 },
{ 125, 10, -2 },
{ 575, 10, -2 },
{ 156, 10, -2 },
{ -575, 10, -2 },
{ -637, 10, -2 },
{ -575, 10, -2 },
{ -537, 10, -2 },
{ -475, 10, -2 },
{ -413, 10, -2 },
{ -413, 10, -2 },
{ -475, 10, -2 },
{ -537, 10, -2 },
{ -56, 10, -2 },
{ -356, 10, -2 },
{ -356, 10, -2 },
{ -194, 10, -2 },
{ -194, 10, -2 },
{ 244, 10, -2 },
{ 244, 10, -2 },
{ -44, 10, -2 },
{ -137, 10, -2 },
{ 406, 10, -2 },
{ 406, 10, -2 },
{ 7131, 10, -4 },
{ 156, 10, -2 },
{ 17869, 10, -4 },
{ 62869, 10, -4 },
{ 606, 10, -2 },
{ 52131, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
11,
11,
18,
19,
20,
20,
23,
24,
27,
28
},
aid2 {
18,
19,
20,
21,
22,
21,
22,
23,
24,
27,
28,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 77, 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 "2021.05.07"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E07B30000000000000000000000000000000000000003060
80000000000000014000001E00100000000F0CC1980633CE83400400980624D64800A208002122
000888010E6CC88CA632C4B19B84302864C01348E8EF98C8F08FA8000000000000005000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "methyl
6-amino-1-(4-tert-butylphenyl)-5-cyano-4-(4-methoxyphenyl)-4H-pyridine-3-carb
oxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "6-amino-1-(4-tert-butylphenyl)-5-cyano-4-(4-methoxyphenyl)
-4H-pyridine-3-carboxylic acid methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "methyl
6-amino-1-(4-tert-butylphenyl)-5-cyano-4-(4-methoxyphenyl)-4H-p
yridine-3-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "methyl
6-amino-1-(4-tert-butylphenyl)-5-cyano-4-(4-methoxyphenyl)-4H-pyridine-3-carb
oxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "methyl
6-azanyl-1-(4-tert-butylphenyl)-5-cyano-4-(4-methoxyphenyl)-4H-pyridine-3-car
boxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "6-amino-1-(4-tert-butylphenyl)-5-cyano-4-(4-methoxyphenyl)
-4H-pyridine-3-carboxylic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H27N3O3/c1-25(2,3)17-8-10-18(11-9-17)28-15-21(
24(29)31-5)22(20(14-26)23(28)27)16-6-12-19(30-4)13-7-16/h6-13,15,22H,27H2,1-5H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NFUMDCFUDLQRSD-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 51, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "417.20524173"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H27N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "417.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)C1=CC=C(C=C1)N2C=C(C(C(=C2N)C#N)C3=CC=C(C=C3)OC)C(
=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)C1=CC=C(C=C1)N2C=C(C(C(=C2N)C#N)C3=CC=C(C=C3)OC)C(
=O)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 886, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "417.20524173"
}
},
count {
heavy-atom 31,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}