PC-Compounds ::= {
{
id {
id cid 70208541
},
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,
63,
64
},
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,
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,
8,
8,
8,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
27,
27,
28,
29,
31,
32,
32,
32
},
aid2 {
7,
9,
10,
9,
26,
15,
26,
28,
31,
61,
29,
30,
30,
31,
12,
33,
34,
9,
11,
15,
13,
35,
36,
17,
18,
37,
14,
16,
21,
38,
39,
20,
24,
25,
19,
40,
41,
42,
43,
44,
45,
46,
22,
23,
22,
47,
48,
49,
50,
51,
27,
29,
52,
53,
54,
55,
56,
57,
58,
28,
59,
30,
60,
32,
62,
63,
64
},
order {
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
57,
58,
59,
60,
61,
62,
63,
64
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 81424, 10, -4 },
{ 63301, 10, -4 },
{ 81424, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 8726, 10, -3 },
{ 9726, 10, -3 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 2866, 10, -3 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 5135, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 23291, 10, -4 },
{ 68862, 10, -4 },
{ 77331, 10, -4 },
{ 75062, 10, -4 },
{ 3732, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 6001, 10, -3 },
{ 63301, 10, -4 },
{ 49272, 10, -4 },
{ 8335, 10, -3 },
{ 9726, 10, -3 },
{ 10346, 10, -3 },
{ 9726, 10, -3 }
},
y {
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ -21953, 10, -4 },
{ -4, 10, 0 },
{ -38047, 10, -4 },
{ 5, 10, -1 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ 35, 10, -1 },
{ -1, 10, 0 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ 5, 10, -1 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ -5, 10, -1 },
{ 4, 10, 0 },
{ 35, 10, -1 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ -3, 10, 0 },
{ -3, 10, 0 },
{ 10826, 10, -4 },
{ 3923, 10, -4 },
{ 251, 10, -4 },
{ 251, 10, -4 },
{ 262, 10, -2 },
{ 1475, 10, -3 },
{ 1475, 10, -3 },
{ -69, 10, -2 },
{ 30369, 10, -4 },
{ 281, 10, -2 },
{ 19631, 10, -4 },
{ 1, 10, 0 },
{ 38, 10, -2 },
{ 1, 10, 0 },
{ -231, 10, -2 },
{ -369, 10, -4 },
{ 19, 10, -2 },
{ 10369, 10, -4 },
{ -312, 10, -2 },
{ 369, 10, -4 },
{ -19, 10, -2 },
{ -10369, 10, -4 },
{ 45369, 10, -4 },
{ 431, 10, -2 },
{ 34631, 10, -4 },
{ 381, 10, -2 },
{ -138, 10, -2 },
{ -381, 10, -2 },
{ -1606, 10, -3 },
{ -362, 10, -2 },
{ -3, 10, 0 },
{ -238, 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
},
aid1 {
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
8,
8,
12,
12,
14,
16,
19,
20,
23,
23,
27,
28
},
aid2 {
9,
26,
15,
26,
28,
31,
29,
30,
30,
31,
9,
15,
14,
16,
20,
19,
22,
22,
27,
29,
28,
30
}
}
}
}
}
},
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 { 585, 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 1
},
{
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 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 "2021.05.07"
},
value binary '00000371F07B80000000000000000000000000000001600000003C58
8000000000005801FE00001C00100000000D08C11F043FF0BFC99000A0033667640082802DB112
A009D9203874988868E2C0D9D1942408689002C8C8271080C00EC0000200001000008000040000
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 "5-isopropyl-6-methyl-N-[[2-methyl-5-(2-methyl-1H-imidazo[4
,5-b]pyridin-6-yl)phenyl]methyl]-N-propyl-pyrimidin-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 "6-methyl-N-[[2-methyl-5-(2-methyl-1H-imidazo[4,5-b]pyridin
-6-yl)phenyl]methyl]-5-propan-2-yl-N-propyl-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 "6-methyl-N-[[2-methyl-5-(2-methyl-1H-imidazo
[4,5-b]pyridin-6-yl)phenyl]methyl]-5-propan-2-yl-N-propylpyrimidin-4-am
ine"
},
{
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 "6-methyl-N-[[2-methyl-5-(2-methyl-1H-imidazo[4,5-b]pyridin
-6-yl)phenyl]methyl]-5-propan-2-yl-N-propylpyrimidin-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 "6-methyl-N-[[2-methyl-5-(2-methyl-1H-imidazo[4,5-b]pyridin
-6-yl)phenyl]methyl]-5-propan-2-yl-N-propyl-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 "(5-isopropyl-6-methyl-pyrimidin-4-yl)-[2-methyl-5-(2-methy
l-1H-imidazo[4,5-b]pyridin-6-yl)benzyl]-propyl-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/C26H32N6/c1-7-10-32(26-24(16(2)3)18(5)28-15-29-26
)14-22-11-20(9-8-17(22)4)21-12-23-25(27-13-21)31-19(6)30-23/h8-9,11-13,15-16H,
7,10,14H2,1-6H3,(H,27,30,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HBQBPZLDCKIVHT-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 { 58, 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 "428.26884505"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H32N6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "428.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCN(CC1=C(C=CC(=C1)C2=CC3=C(N=C2)N=C(N3)C)C)C4=NC=NC(=C4C
(C)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCN(CC1=C(C=CC(=C1)C2=CC3=C(N=C2)N=C(N3)C)C)C4=NC=NC(=C4C
(C)C)C"
},
{
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 { 706, 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 "428.26884505"
}
},
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
}
}
}