PC-Compounds ::= {
{
id {
id cid 4196030
},
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
},
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,
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,
19,
20,
20,
21,
21,
22,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
5,
6,
11,
6,
14,
8,
14,
18,
19,
7,
29,
30,
9,
15,
16,
9,
10,
31,
13,
18,
32,
33,
34,
13,
17,
19,
35,
22,
20,
36,
21,
37,
24,
25,
38,
39,
23,
40,
23,
41,
42,
43,
44,
45,
26,
46,
27,
47,
28,
48,
28,
49,
50
},
order {
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 91403, 10, -4 },
{ 95388, 10, -4 },
{ 66592, 10, -4 },
{ 75062, 10, -4 },
{ 66592, 10, -4 },
{ 68862, 10, -4 },
{ 54641, 10, -4 },
{ 103312, 10, -4 },
{ 75252, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 103312, 10, -4 },
{ 75252, 10, -4 },
{ 94842, 10, -4 },
{ 103312, 10, -4 },
{ 101042, 10, -4 },
{ 89282, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 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 },
{ 1, 10, 0 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ -2, 10, 0 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ -25, 10, -1 },
{ 4, 10, 0 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ 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 },
{ 381, 10, -2 },
{ 381, 10, -2 },
{ -30369, 10, -4 },
{ -281, 10, -2 },
{ -19631, 10, -4 },
{ 462, 10, -2 },
{ -69, 10, -2 },
{ -312, 10, -2 },
{ 12, 10, -2 },
{ -231, 10, -2 },
{ -69, 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
},
aid1 {
2,
2,
3,
3,
4,
4,
6,
7,
7,
8,
10,
10,
12,
12,
15,
16,
17,
17,
20,
21,
24,
25,
26,
27
},
aid2 {
6,
14,
8,
14,
18,
19,
9,
15,
16,
9,
13,
18,
13,
19,
20,
21,
24,
25,
23,
23,
26,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 458, 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 5
},
{
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
8100000000000001F400001C00000000000C08C11F043FB097081000A003366764008280293102
A009D8203864988828E2C0D9D1842408688002C8C8271080C00E80000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-benzyl-N,2-dimethyl-6-(5-phenyl-3-pyridyl)pyrimidin-4-am
ine"
},
{
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,2-dimethyl-N-(phenylmethyl)-6-(5-phenyl-3-pyridinyl)-4-p
yrimidinamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-benzyl-N,2-dimethyl-6-(5-phenylpyridin-3-y
l)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-benzyl-N,2-dimethyl-6-(5-phenylpyridin-3-yl)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,2-dimethyl-N-(phenylmethyl)-6-(5-phenylpyridin-3-yl)pyri
midin-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 "benzyl-methyl-[2-methyl-6-(5-phenyl-3-pyridyl)pyrimidin-4-
yl]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/C24H22N4/c1-18-26-23(14-24(27-18)28(2)17-19-9-5-3
-6-10-19)22-13-21(15-25-16-22)20-11-7-4-8-12-20/h3-16H,17H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "KFZLNALRHSYLSG-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 { 48, 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 "366.18444672"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H22N4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "366.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=NC(=CC(=N1)N(C)CC2=CC=CC=C2)C3=CN=CC(=C3)C4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=NC(=CC(=N1)N(C)CC2=CC=CC=C2)C3=CN=CC(=C3)C4=CC=CC=C4"
},
{
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 "366.18444672"
}
},
count {
heavy-atom 28,
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
}
}
}