PC-Compounds ::= {
{
id {
id cid 4089382
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
7,
7,
8,
8,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
23,
23,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
31,
32,
32,
33,
33,
34
},
aid2 {
5,
6,
12,
6,
13,
7,
13,
19,
20,
8,
35,
36,
9,
9,
10,
17,
18,
37,
14,
19,
14,
15,
20,
38,
39,
40,
16,
41,
21,
22,
28,
29,
26,
42,
27,
43,
44,
45,
24,
46,
25,
47,
24,
25,
31,
48,
49,
30,
50,
30,
51,
32,
52,
33,
53,
54,
55,
56,
57,
34,
58,
34,
59,
60
},
order {
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 2, 10, 0 },
{ 115263, 10, -4 },
{ 123923, 10, -4 },
{ 123923, 10, -4 },
{ 100063, 10, -4 },
{ 104048, 10, -4 },
{ 75252, 10, -4 },
{ 83722, 10, -4 },
{ 75252, 10, -4 },
{ 77522, 10, -4 },
{ 63301, 10, -4 },
{ 83913, 10, -4 },
{ 111972, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 83913, 10, -4 },
{ 111972, 10, -4 },
{ 101233, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 115263, 10, -4 },
{ 129292, 10, -4 },
{ 129292, 10, -4 }
},
y {
{ 5, 10, -1 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ -4, 10, 0 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ 2, 10, 0 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ 1, 10, 0 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ -35, 10, -1 },
{ -2, 10, 0 },
{ 4, 10, 0 },
{ -5, 10, -1 },
{ -4, 10, 0 },
{ -25, 10, -1 },
{ -35, 10, -1 },
{ 4174, 10, -4 },
{ 11077, 10, -4 },
{ -69, 10, -2 },
{ 15369, 10, -4 },
{ 131, 10, -2 },
{ 4631, 10, -4 },
{ -138, 10, -2 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ -381, 10, -2 },
{ -381, 10, -2 },
{ -69, 10, -2 },
{ -312, 10, -2 },
{ 12, 10, -2 },
{ -231, 10, -2 },
{ 381, 10, -2 },
{ 381, 10, -2 },
{ -381, 10, -2 },
{ -138, 10, -2 },
{ 462, 10, -2 },
{ 369, 10, -4 },
{ -19, 10, -2 },
{ -10369, 10, -4 },
{ -462, 10, -2 },
{ -219, 10, -2 },
{ -381, 10, -2 }
},
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,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
4,
4,
6,
7,
8,
8,
10,
10,
11,
11,
15,
15,
16,
16,
17,
18,
21,
22,
23,
23,
26,
27,
28,
29,
32,
33
},
aid2 {
6,
13,
7,
13,
19,
20,
9,
9,
17,
18,
14,
19,
14,
20,
21,
22,
28,
29,
26,
27,
24,
25,
24,
25,
30,
30,
32,
33,
34,
34
}
}
}
}
}
},
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 { 591, 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 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 '00000371E07B80000000000000000000000000000000000000003C78
C102000000000001F400001C00000000000C08C11F043FB097081000A003366764008280293102
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-benzyl-N-methyl-2-phenyl-6-[5-(p-tolyl)-3-pyridyl]pyrimi
din-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-methyl-6-[5-(4-methylphenyl)-3-pyridinyl]-2-phenyl-N-(ph
enylmethyl)-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-benzyl-N-methyl-6-[5-(4-methylphenyl)pyrid
in-3-yl]-2-phenylpyrimidin-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-benzyl-N-methyl-6-[5-(4-methylphenyl)pyridin-3-yl]-2-phe
nylpyrimidin-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-methyl-6-[5-(4-methylphenyl)pyridin-3-yl]-2-phenyl-N-(ph
enylmethyl)pyrimidin-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 "benzyl-methyl-[2-phenyl-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/C30H26N4/c1-22-13-15-24(16-14-22)26-17-27(20-31-1
9-26)28-18-29(34(2)21-23-9-5-3-6-10-23)33-30(32-28)25-11-7-4-8-12-25/h3-20H,21
H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ANXDPXJBVJTDHU-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 { 64, 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 "442.21574685"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H26N4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "442.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)C2=CC(=CN=C2)C3=CC(=NC(=N3)C4=CC=CC=C4)N(C)C
C5=CC=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)C2=CC(=CN=C2)C3=CC(=NC(=N3)C4=CC=CC=C4)N(C)C
C5=CC=CC=C5"
},
{
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 "442.21574685"
}
},
count {
heavy-atom 34,
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
}
}
}