PC-Compounds ::= {
{
id {
id cid 60167873
},
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,
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,
2,
2,
3,
3,
3,
4,
4,
4,
5,
6,
7,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
15,
15,
16,
16,
17,
18,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
29,
30
},
aid2 {
14,
18,
14,
21,
18,
20,
46,
5,
26,
29,
6,
30,
8,
9,
10,
11,
12,
13,
31,
32,
33,
34,
35,
36,
37,
38,
39,
14,
15,
16,
40,
17,
41,
17,
42,
43,
19,
21,
23,
22,
44,
45,
47,
24,
25,
48,
49,
50,
27,
51,
28,
52,
27,
28,
53,
54,
30,
55,
56
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
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 {
{ 96448, 10, -4 },
{ 105109, 10, -4 },
{ 79128, 10, -4 },
{ 35827, 10, -4 },
{ 34782, 10, -4 },
{ 25, 10, -1 },
{ 105109, 10, -4 },
{ 113769, 10, -4 },
{ 96448, 10, -4 },
{ 110109, 10, -4 },
{ 100109, 10, -4 },
{ 113769, 10, -4 },
{ 122429, 10, -4 },
{ 105109, 10, -4 },
{ 122429, 10, -4 },
{ 13109, 10, -3 },
{ 13109, 10, -3 },
{ 87788, 10, -4 },
{ 87788, 10, -4 },
{ 70468, 10, -4 },
{ 96448, 10, -4 },
{ 61808, 10, -4 },
{ 79128, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 44487, 10, -4 },
{ 44487, 10, -4 },
{ 53147, 10, -4 },
{ 26691, 10, -4 },
{ 2, 10, 0 },
{ 93348, 10, -4 },
{ 91079, 10, -4 },
{ 99548, 10, -4 },
{ 104739, 10, -4 },
{ 113209, 10, -4 },
{ 115478, 10, -4 },
{ 105478, 10, -4 },
{ 97009, 10, -4 },
{ 94739, 10, -4 },
{ 122429, 10, -4 },
{ 122429, 10, -4 },
{ 136459, 10, -4 },
{ 136459, 10, -4 },
{ 74453, 10, -4 },
{ 66482, 10, -4 },
{ 79128, 10, -4 },
{ 96448, 10, -4 },
{ 82228, 10, -4 },
{ 73759, 10, -4 },
{ 76028, 10, -4 },
{ 53147, 10, -4 },
{ 67177, 10, -4 },
{ 39118, 10, -4 },
{ 53147, 10, -4 },
{ 25402, 10, -4 },
{ 13834, 10, -4 }
},
y {
{ 3512, 10, -4 },
{ 18512, 10, -4 },
{ 3512, 10, -4 },
{ -11488, 10, -4 },
{ -21433, 10, -4 },
{ -23512, 10, -4 },
{ -11488, 10, -4 },
{ -6488, 10, -4 },
{ -16488, 10, -4 },
{ -20148, 10, -4 },
{ -2828, 10, -4 },
{ 3512, 10, -4 },
{ -11488, 10, -4 },
{ 8512, 10, -4 },
{ 8512, 10, -4 },
{ -6488, 10, -4 },
{ 3512, 10, -4 },
{ 8512, 10, -4 },
{ 18512, 10, -4 },
{ 8512, 10, -4 },
{ 23512, 10, -4 },
{ 3512, 10, -4 },
{ 23512, 10, -4 },
{ 8512, 10, -4 },
{ -6488, 10, -4 },
{ -6488, 10, -4 },
{ 3512, 10, -4 },
{ -11488, 10, -4 },
{ -742, 10, -3 },
{ -14852, 10, -4 },
{ -11118, 10, -4 },
{ -19588, 10, -4 },
{ -21857, 10, -4 },
{ -23248, 10, -4 },
{ -25517, 10, -4 },
{ -17048, 10, -4 },
{ 272, 10, -4 },
{ 2542, 10, -4 },
{ -5928, 10, -4 },
{ -17688, 10, -4 },
{ 14712, 10, -4 },
{ -9588, 10, -4 },
{ 6612, 10, -4 },
{ 13262, 10, -4 },
{ 13262, 10, -4 },
{ -2688, 10, -4 },
{ 29712, 10, -4 },
{ 28882, 10, -4 },
{ 26612, 10, -4 },
{ 18143, 10, -4 },
{ 14712, 10, -4 },
{ -9588, 10, -4 },
{ 6612, 10, -4 },
{ -17688, 10, -4 },
{ -1356, 10, -4 },
{ -14204, 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 {
1,
1,
2,
2,
4,
4,
5,
6,
8,
8,
12,
13,
15,
16,
18,
19,
22,
22,
24,
25,
26,
26,
29
},
aid2 {
14,
18,
14,
21,
5,
29,
6,
30,
12,
13,
15,
16,
17,
17,
19,
21,
24,
25,
27,
28,
27,
28,
30
}
}
}
}
}
},
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 { 526, 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 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
8000000000000001F400001C00180000000E08C11B043FF096C81000A2023667640082842D3192
A019D8A03874988868E2C0D9D1942408688002C8C8271080C00F88000000001000001000000000
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-tert-butylphenyl)-5-methyl-N-[[4-(triazol-1-yl)phenyl
]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 "2-(2-tert-butylphenyl)-5-methyl-N-[[4-(1-triazolyl)phenyl]
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 "2-(2-tert-butylphenyl)-5-methyl-N-[[4-(triaz
ol-1-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 "2-(2-tert-butylphenyl)-5-methyl-N-[[4-(triazol-1-yl)phenyl
]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 "2-(2-tert-butylphenyl)-5-methyl-N-[[4-(1,2,3-triazol-1-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 "[2-(2-tert-butylphenyl)-5-methyl-pyrimidin-4-yl]-[4-(triaz
ol-1-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/C24H26N6/c1-17-15-25-23(20-7-5-6-8-21(20)24(2,3)4
)28-22(17)26-16-18-9-11-19(12-10-18)30-14-13-27-29-30/h5-15H,16H2,1-4H3,(H,25,
26,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VXNPPGHDTSFULZ-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 { 51, 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 "398.22189485"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H26N6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "398.5"
},
{
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)N3C=CN=N3)C4=CC=CC=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 "CC1=CN=C(N=C1NCC2=CC=C(C=C2)N3C=CN=N3)C4=CC=CC=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 { 685, 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 "398.22189485"
}
},
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
}
}
}