PC-Compounds ::= {
{
id {
id cid 19150307
},
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
},
element {
n,
n,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
9,
9,
10,
11,
12,
12,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
22,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
29,
30
},
aid2 {
7,
8,
11,
12,
13,
35,
8,
23,
13,
23,
10,
44,
45,
11,
28,
9,
31,
32,
10,
15,
16,
13,
19,
14,
33,
34,
17,
18,
24,
36,
25,
37,
21,
38,
22,
39,
27,
40,
21,
22,
29,
41,
42,
43,
26,
46,
26,
47,
48,
30,
49,
30,
50,
51,
52,
53,
54
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 2, 10, 0 },
{ 97942, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 49272, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 85991, 10, -4 },
{ 49272, 10, -4 },
{ 54641, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 63301, 10, -4 },
{ 103312, 10, -4 },
{ 89282, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 103312, 10, -4 }
},
y {
{ 125, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ 25, 10, -2 },
{ 275, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ 275, 10, -2 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ -325, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ -425, 10, -2 },
{ -275, 10, -2 },
{ 125, 10, -2 },
{ -425, 10, -2 },
{ -475, 10, -2 },
{ -325, 10, -2 },
{ -125, 10, -2 },
{ 425, 10, -2 },
{ 425, 10, -2 },
{ 475, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ -475, 10, -2 },
{ 275, 10, -2 },
{ 18577, 10, -4 },
{ 11674, 10, -4 },
{ -33326, 10, -4 },
{ -26423, 10, -4 },
{ -144, 10, -2 },
{ 294, 10, -2 },
{ 294, 10, -2 },
{ -456, 10, -2 },
{ -213, 10, -2 },
{ 63, 10, -2 },
{ -537, 10, -2 },
{ -294, 10, -2 },
{ -156, 10, -2 },
{ -6, 10, -2 },
{ 87, 10, -2 },
{ 456, 10, -2 },
{ 456, 10, -2 },
{ 537, 10, -2 },
{ 144, 10, -2 },
{ 387, 10, -2 },
{ -42131, 10, -4 },
{ -506, 10, -2 },
{ -52869, 10, -4 },
{ 306, 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 {
3,
3,
4,
4,
6,
6,
8,
9,
9,
10,
11,
14,
14,
15,
16,
17,
18,
19,
20,
20,
24,
25,
27,
28
},
aid2 {
8,
23,
13,
23,
11,
28,
10,
15,
16,
13,
19,
17,
18,
24,
25,
21,
22,
27,
21,
22,
26,
26,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 488, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 7
},
{
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 "2021.10.14"
},
value binary '00000371E07B80000000000000000000000000000000000000003C78
8100000000000001F400001C00100000000C08C11A043FF097C81000A002366764008280293112
A009D8A03874988868E2C0D9D1942408688002C8C8271080000E40000000000000008000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N4-benzyl-N6-(p-tolylmethyl)-N4-(2-pyridyl)pyrimidine-4,5,
6-triamine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N6-[(4-methylphenyl)methyl]-N4-(phenylmethyl)-N4-(2-pyridi
nyl)pyrimidine-4,5,6-triamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-N-benzyl-6-N-[(4-methylphenyl)methyl]-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-N-benzyl-6-N-[(4-methylphenyl)methyl]-4-N-pyridin-2-ylpy
rimidine-4,5,6-triamine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N6-[(4-methylphenyl)methyl]-N4-(phenylmethyl)-N4-pyridin-2
-yl-pyrimidine-4,5,6-triamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[5-amino-6-[(4-methylbenzyl)amino]pyrimidin-4-yl]-benzyl-(
2-pyridyl)amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H24N6/c1-18-10-12-19(13-11-18)15-27-23-22(25)2
4(29-17-28-23)30(21-9-5-6-14-26-21)16-20-7-3-2-4-8-20/h2-14,17H,15-16,25H2,1H3
,(H,27,28,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UHXYSMTURMEQMD-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 45, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "396.20624479"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H24N6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "396.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(C=C1)CNC2=C(C(=NC=N2)N(CC3=CC=CC=C3)C4=CC=CC=N4)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(C=C1)CNC2=C(C(=NC=N2)N(CC3=CC=CC=C3)C4=CC=CC=N4)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 8, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "396.20624479"
}
},
count {
heavy-atom 30,
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
}
}
}