PC-Compounds ::= {
{
id {
id cid 4548882
},
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
},
element {
n,
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,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
8,
8,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
16,
17,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
24,
25,
25,
25
},
aid2 {
5,
6,
7,
7,
16,
8,
16,
17,
18,
11,
26,
27,
12,
28,
29,
9,
9,
10,
30,
14,
17,
31,
32,
33,
34,
35,
36,
14,
15,
18,
37,
19,
20,
22,
38,
39,
23,
40,
24,
41,
23,
24,
25,
42,
43,
44,
45,
46,
47,
48,
49
},
order {
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 100063, 10, -4 },
{ 104048, 10, -4 },
{ 74516, 10, -4 },
{ 78501, 10, -4 },
{ 75252, 10, -4 },
{ 104142, 10, -4 },
{ 97942, 10, -4 },
{ 91742, 10, -4 },
{ 86822, 10, -4 },
{ 80622, 10, -4 },
{ 74422, 10, -4 },
{ 63301, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 103503, 10, -4 },
{ 111972, 10, -4 },
{ 109703, 10, -4 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ 15, 10, -1 },
{ 0, 10, 0 },
{ -15, 10, -1 },
{ -3, 10, 0 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ 0, 10, 0 },
{ -15, 10, -1 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ -15, 10, -1 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ -0, 10, 0 },
{ -15, 10, -1 },
{ -0, 10, 0 },
{ -15, 10, -1 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ 14174, 10, -4 },
{ 21077, 10, -4 },
{ 21077, 10, -4 },
{ 14174, 10, -4 },
{ 31, 10, -2 },
{ 3, 10, 0 },
{ 362, 10, -2 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 362, 10, -2 },
{ 3, 10, 0 },
{ -38, 10, -2 },
{ -281, 10, -2 },
{ -281, 10, -2 },
{ 31, 10, -2 },
{ -212, 10, -2 },
{ -20369, 10, -4 },
{ -181, 10, -2 },
{ -9631, 10, -4 },
{ 112, 10, -2 },
{ -131, 10, -2 },
{ 10369, 10, -4 },
{ 81, 10, -2 },
{ -369, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
4,
4,
7,
8,
10,
10,
13,
13,
15,
15,
19,
20,
21,
21
},
aid2 {
7,
16,
8,
16,
17,
18,
9,
9,
14,
17,
14,
18,
19,
20,
23,
24,
23,
24
}
}
}
}
}
},
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 { 389, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 5
},
{
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 '00000371E07B80000000000000000000000000000000000000003C58
8000000000000001F000001C00000000000C08C11F043FB097081000A003366764008280293102
A009D8203864988828E2C0D9D1842408688002C8C8271080C00EC0000000000000008000000000
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 "N,N-diethyl-2-methyl-6-[5-(p-tolyl)-3-pyridyl]pyrimidin-4-
amine"
},
{
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 "N,N-diethyl-2-methyl-6-[5-(4-methylphenyl)-3-pyridinyl]-4-
pyrimidinamine"
},
{
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 "N,N-diethyl-2-methyl-6-[5-(4-methylphenyl)py
ridin-3-yl]pyrimidin-4-amine"
},
{
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 "N,N-diethyl-2-methyl-6-[5-(4-methylphenyl)pyridin-3-yl]pyr
imidin-4-amine"
},
{
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 "N,N-diethyl-2-methyl-6-[5-(4-methylphenyl)pyridin-3-yl]pyr
imidin-4-amine"
},
{
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 "diethyl-[2-methyl-6-[5-(p-tolyl)-3-pyridyl]pyrimidin-4-yl]
amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H24N4/c1-5-25(6-2)21-12-20(23-16(4)24-21)19-11
-18(13-22-14-19)17-9-7-15(3)8-10-17/h7-14H,5-6H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YECVZXNKCCPXQX-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 { 44, 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 "332.20009678"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H24N4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "332.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CC)C1=NC(=NC(=C1)C2=CN=CC(=C2)C3=CC=C(C=C3)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CC)C1=NC(=NC(=C1)C2=CN=CC(=C2)C3=CC=C(C=C3)C)C"
},
{
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 { 419, 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 "332.20009678"
}
},
count {
heavy-atom 25,
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
}
}
}