PC-Compounds ::= {
{
id {
id cid 60167908
},
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
},
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,
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,
4,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
16,
16,
17,
17,
17,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
24,
25,
26,
27,
28,
28,
29,
29,
30,
31,
31,
32
},
aid2 {
14,
17,
44,
10,
14,
10,
18,
15,
27,
47,
18,
27,
30,
32,
8,
11,
12,
33,
9,
13,
10,
16,
34,
35,
36,
37,
38,
39,
20,
40,
15,
18,
21,
41,
19,
42,
43,
22,
23,
21,
45,
46,
25,
48,
26,
49,
25,
26,
28,
50,
51,
52,
29,
30,
31,
53,
54,
32,
55,
56
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 72764, 10, -4 },
{ 72764, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 786, 10, -2 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 4042, 10, -3 },
{ 4269, 10, -3 },
{ 3422, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 6001, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 7469, 10, -3 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 848, 10, -2 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 }
},
y {
{ -1, 10, 0 },
{ -25, 10, -1 },
{ -4, 10, 0 },
{ -21953, 10, -4 },
{ -38047, 10, -4 },
{ 5, 10, 0 },
{ -25, 10, -1 },
{ -35, 10, -1 },
{ -4, 10, 0 },
{ -35, 10, -1 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -4, 10, 0 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ -5, 10, 0 },
{ -5, 10, -1 },
{ -35, 10, -1 },
{ 5, 10, -1 },
{ -5, 10, 0 },
{ -55, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ -3, 10, 0 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 5, 10, 0 },
{ 55, 10, -1 },
{ -188, 10, -2 },
{ -14631, 10, -4 },
{ -169, 10, -2 },
{ -25369, 10, -4 },
{ -25369, 10, -4 },
{ -169, 10, -2 },
{ -14631, 10, -4 },
{ -369, 10, -2 },
{ -531, 10, -2 },
{ -3923, 10, -4 },
{ -10826, 10, -4 },
{ -69, 10, -2 },
{ -531, 10, -2 },
{ -612, 10, -2 },
{ -1606, 10, -3 },
{ 69, 10, -2 },
{ 69, 10, -2 },
{ 231, 10, -2 },
{ 231, 10, -2 },
{ -3, 10, 0 },
{ 369, 10, -2 },
{ 369, 10, -2 },
{ 531, 10, -2 },
{ 612, 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
},
aid1 {
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
8,
8,
9,
13,
14,
15,
16,
19,
19,
20,
22,
23,
24,
24,
28,
28,
29,
31
},
aid2 {
10,
14,
10,
18,
15,
27,
18,
27,
30,
32,
9,
13,
16,
20,
15,
18,
21,
22,
23,
21,
25,
26,
25,
26,
29,
30,
31,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 577, 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 5
},
{
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 2
},
{
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 '00000371E07B80000000000000000000000000000001600000003C78
8100000000005801FE00001C00100000000D08C11F043FF0BEC99000A0033667640082802DB112
A009D9A03874988868E2C0D9D1942408688002C8C8271080C00EC0000000001000008000000000
200000000000000000'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 "2-(2-isopropylphenyl)-N-[[4-(3-pyridyl)phenyl]methyl]-7H-p
urin-6-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 "2-(2-propan-2-ylphenyl)-N-[[4-(3-pyridinyl)phenyl]methyl]-
7H-purin-6-amine"
},
{
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 "2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)me
thyl]-7H-purin-6-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 "2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]-7
H-purin-6-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 "2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]-7
H-purin-6-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 "(2-o-cumenyl-7H-purin-6-yl)-[4-(3-pyridyl)benzyl]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/C26H24N6/c1-17(2)21-7-3-4-8-22(21)24-31-25(23-26(
32-24)30-16-29-23)28-14-18-9-11-19(12-10-18)20-6-5-13-27-15-20/h3-13,15-17H,14
H2,1-2H3,(H2,28,29,30,31,32)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CGSMWZPSTDEJQI-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 { 53, 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 "420.20624479"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H24N6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "420.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C1=CC=CC=C1C2=NC3=C(C(=N2)NCC4=CC=C(C=C4)C5=CN=CC=C5)
NC=N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C1=CC=CC=C1C2=NC3=C(C(=N2)NCC4=CC=C(C=C4)C5=CN=CC=C5)
NC=N3"
},
{
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 { 794, 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 "420.20624479"
}
},
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
}
}
}