PC-Compounds ::= {
{
id {
id cid 60167889
},
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,
62
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
23,
23,
24,
25,
26,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
32,
32,
32
},
aid2 {
8,
9,
17,
9,
10,
10,
22,
29,
31,
6,
11,
12,
33,
7,
14,
10,
16,
13,
34,
35,
15,
36,
37,
38,
39,
40,
41,
19,
20,
18,
42,
22,
26,
21,
43,
44,
45,
46,
21,
47,
24,
48,
25,
49,
50,
51,
24,
25,
27,
52,
53,
54,
55,
56,
28,
29,
30,
57,
58,
31,
59,
32,
60,
61,
62
},
order {
single,
single,
single,
double,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
62
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 3732, 10, -3 },
{ 115263, 10, -4 },
{ 123923, 10, -4 },
{ 123923, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 71962, 10, -4 },
{ 132583, 10, -4 },
{ 97942, 10, -4 },
{ 132583, 10, -4 },
{ 89282, 10, -4 },
{ 141244, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 141244, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 120632, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 109063, 10, -4 },
{ 115263, 10, -4 },
{ 121463, 10, -4 },
{ 109703, 10, -4 },
{ 101233, 10, -4 },
{ 103503, 10, -4 },
{ 132583, 10, -4 },
{ 132583, 10, -4 },
{ 83082, 10, -4 },
{ 89282, 10, -4 },
{ 95482, 10, -4 },
{ 146613, 10, -4 },
{ 63301, 10, -4 },
{ 77331, 10, -4 },
{ 146613, 10, -4 },
{ 106603, 10, -4 },
{ 49272, 10, -4 },
{ 63301, 10, -4 },
{ 92382, 10, -4 },
{ 83913, 10, -4 },
{ 86182, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ 2, 10, 0 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ 25, 10, -1 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ 25, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ -131, 10, -2 },
{ 1475, 10, -3 },
{ 1475, 10, -3 },
{ -2, 10, 0 },
{ -262, 10, -2 },
{ -2, 10, 0 },
{ 369, 10, -4 },
{ -19, 10, -2 },
{ -10369, 10, -4 },
{ -162, 10, -2 },
{ 162, 10, -2 },
{ -5, 10, -1 },
{ -112, 10, -2 },
{ -5, 10, -1 },
{ -81, 10, -2 },
{ 162, 10, -2 },
{ -81, 10, -2 },
{ 81, 10, -2 },
{ 312, 10, -2 },
{ 81, 10, -2 },
{ -162, 10, -2 },
{ 30369, 10, -4 },
{ 281, 10, -2 },
{ 19631, 10, -4 },
{ 12, 10, -2 },
{ -231, 10, -2 },
{ -69, 10, -2 },
{ -19631, 10, -4 },
{ -281, 10, -2 },
{ -30369, 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,
aromatic
},
aid1 {
2,
2,
3,
3,
4,
4,
6,
6,
7,
9,
13,
13,
14,
15,
16,
18,
19,
20,
23,
23,
27,
27,
28,
30
},
aid2 {
9,
10,
10,
22,
29,
31,
7,
14,
16,
15,
19,
20,
18,
22,
21,
21,
24,
25,
24,
25,
28,
29,
30,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 558, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B80000000000000000000000000000000000000003C78
8100000000000001F400001C00000000000D08C11F043FB097081000A003366764008280293102
A009D8203864988828E2C0D9D1842408688002C8C8271080C00EC0000000001000008000000000
200000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2-isopropylphenyl)-N,5-dimethyl-N-[[4-(6-methyl-3-pyrid
yl)phenyl]methyl]pyrimidin-4-amine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N,5-dimethyl-N-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-2-
(2-propan-2-ylphenyl)-4-pyrimidinamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N,5-dimethyl-N-[[4-(6-methylpyridin-3-yl)phe
nyl]methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N,5-dimethyl-N-[[4-(6-methylpyridin-3-yl)phenyl]methyl]-2-
(2-propan-2-ylphenyl)pyrimidin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N,5-dimethyl-N-[[4-(6-methylpyridin-3-yl)phenyl]methyl]-2-
(2-propan-2-ylphenyl)pyrimidin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl-(5-methyl-2-o-cumenyl-pyrimidin-4-yl)-[4-(6-methyl-
3-pyridyl)benzyl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C28H30N4/c1-19(2)25-8-6-7-9-26(25)27-30-16-20(3)2
8(31-27)32(5)18-22-11-14-23(15-12-22)24-13-10-21(4)29-17-24/h6-17,19H,18H2,1-5
H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "TVJBRAQIWHHJKX-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 63, 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 "422.24704697"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C28H30N4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "422.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=NC=C(C=C1)C2=CC=C(C=C2)CN(C)C3=NC(=NC=C3C)C4=CC=CC=C4C
(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=NC=C(C=C1)C2=CC=C(C=C2)CN(C)C3=NC(=NC=C3C)C4=CC=CC=C4C
(C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
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 "422.24704697"
}
},
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
}
}
}