PC-Compounds ::= {
{
id {
id cid 60167880
},
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
},
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,
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,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
14,
14,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
27,
28,
29
},
aid2 {
15,
16,
42,
13,
15,
13,
21,
5,
28,
6,
53,
29,
8,
10,
11,
30,
9,
12,
13,
14,
31,
32,
33,
34,
35,
36,
17,
37,
20,
38,
19,
18,
39,
40,
20,
41,
22,
23,
21,
25,
43,
44,
26,
45,
27,
46,
26,
27,
28,
47,
48,
49,
50,
51,
29,
52
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
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
},
conformers {
{
x {
{ 79128, 10, -4 },
{ 96448, 10, -4 },
{ 105109, 10, -4 },
{ 34782, 10, -4 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 105109, 10, -4 },
{ 113769, 10, -4 },
{ 113769, 10, -4 },
{ 105109, 10, -4 },
{ 96448, 10, -4 },
{ 122429, 10, -4 },
{ 105109, 10, -4 },
{ 122429, 10, -4 },
{ 87788, 10, -4 },
{ 70468, 10, -4 },
{ 13109, 10, -3 },
{ 61808, 10, -4 },
{ 87788, 10, -4 },
{ 13109, 10, -3 },
{ 96448, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 44487, 10, -4 },
{ 79128, 10, -4 },
{ 53147, 10, -4 },
{ 44487, 10, -4 },
{ 35827, 10, -4 },
{ 26691, 10, -4 },
{ 110478, 10, -4 },
{ 98909, 10, -4 },
{ 105109, 10, -4 },
{ 111309, 10, -4 },
{ 99548, 10, -4 },
{ 91079, 10, -4 },
{ 93348, 10, -4 },
{ 122429, 10, -4 },
{ 122429, 10, -4 },
{ 74453, 10, -4 },
{ 66482, 10, -4 },
{ 136459, 10, -4 },
{ 79128, 10, -4 },
{ 136459, 10, -4 },
{ 96448, 10, -4 },
{ 67177, 10, -4 },
{ 53147, 10, -4 },
{ 82228, 10, -4 },
{ 73759, 10, -4 },
{ 76028, 10, -4 },
{ 53147, 10, -4 },
{ 39118, 10, -4 },
{ 25402, 10, -4 },
{ 22478, 10, -4 }
},
y {
{ 6344, 10, -4 },
{ 6344, 10, -4 },
{ 21344, 10, -4 },
{ -18601, 10, -4 },
{ -2068, 10, -3 },
{ -1202, 10, -3 },
{ -8656, 10, -4 },
{ -3656, 10, -4 },
{ 6344, 10, -4 },
{ -18656, 10, -4 },
{ -3656, 10, -4 },
{ -8656, 10, -4 },
{ 11344, 10, -4 },
{ 11344, 10, -4 },
{ 11344, 10, -4 },
{ 11344, 10, -4 },
{ -3656, 10, -4 },
{ 6344, 10, -4 },
{ 21344, 10, -4 },
{ 6344, 10, -4 },
{ 26344, 10, -4 },
{ -3656, 10, -4 },
{ 11344, 10, -4 },
{ -3656, 10, -4 },
{ 26344, 10, -4 },
{ -8656, 10, -4 },
{ 6344, 10, -4 },
{ -8656, 10, -4 },
{ -4588, 10, -4 },
{ -11756, 10, -4 },
{ -18656, 10, -4 },
{ -24856, 10, -4 },
{ -18656, 10, -4 },
{ 1714, 10, -4 },
{ -556, 10, -4 },
{ -9025, 10, -4 },
{ -14856, 10, -4 },
{ 17544, 10, -4 },
{ 16094, 10, -4 },
{ 16094, 10, -4 },
{ -6756, 10, -4 },
{ 144, 10, -4 },
{ 9444, 10, -4 },
{ 32544, 10, -4 },
{ -6756, 10, -4 },
{ 17544, 10, -4 },
{ 31714, 10, -4 },
{ 29444, 10, -4 },
{ 20975, 10, -4 },
{ -14856, 10, -4 },
{ 9444, 10, -4 },
{ 1476, 10, -4 },
{ -26344, 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
},
aid1 {
2,
2,
3,
3,
4,
4,
5,
6,
8,
8,
9,
12,
14,
15,
17,
18,
18,
19,
22,
23,
24,
24,
28
},
aid2 {
13,
15,
13,
21,
5,
28,
6,
29,
9,
12,
14,
17,
20,
19,
20,
22,
23,
21,
26,
27,
26,
27,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 492, 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 '00000371E07B80000000000000000000000000000001600000003C60
8000000000000001F400001C00180000000D08C11F043FB096CA1000A2033667640082842D3192
A019F8A03874988868A2C0D951842408688002C8C8271080C00EC0000000001000008000000000
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)-5-methyl-N-[[4-(2H-triazol-4-yl)phen
yl]methyl]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 "5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-(2H-triazol-4-yl)ph
enyl]methyl]-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 "5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-(2H-t
riazol-4-yl)phenyl]methyl]pyrimidin-4-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 "5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-(2H-triazol-4-yl)ph
enyl]methyl]pyrimidin-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 "5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-(2H-1,2,3-triazol-4
-yl)phenyl]methyl]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-methyl-2-o-cumenyl-pyrimidin-4-yl)-[4-(2H-triazol-4-yl)
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/C23H24N6/c1-15(2)19-6-4-5-7-20(19)23-24-12-16(3)2
2(27-23)25-13-17-8-10-18(11-9-17)21-14-26-29-28-21/h4-12,14-15H,13H2,1-3H3,(H,
24,25,27)(H,26,28,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HHAWHHVAIQFUCJ-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 { 45, 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 "384.20624479"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H24N6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "384.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CN=C(N=C1NCC2=CC=C(C=C2)C3=NNN=C3)C4=CC=CC=C4C(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 "CC1=CN=C(N=C1NCC2=CC=C(C=C2)C3=NNN=C3)C4=CC=CC=C4C(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 { 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 "384.20624479"
}
},
count {
heavy-atom 29,
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
}
}
}