PC-Compounds ::= {
{
id {
id cid 46742345
},
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
},
element {
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,
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,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
15,
16,
16,
17,
18,
19,
19,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
16,
17,
46,
17,
20,
4,
18,
20,
23,
29,
7,
8,
9,
10,
11,
12,
31,
32,
33,
34,
35,
36,
37,
38,
39,
14,
40,
15,
41,
14,
15,
16,
42,
43,
44,
45,
18,
19,
21,
22,
23,
24,
47,
25,
48,
27,
26,
49,
26,
50,
51,
28,
52,
30,
53,
30,
54,
55
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 2366, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 3903, 10, -3 },
{ 3676, 10, -3 },
{ 28291, 10, -4 },
{ 18291, 10, -4 },
{ 2056, 10, -3 },
{ 2903, 10, -3 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 57932, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 40611, 10, -4 },
{ 40611, 10, -4 },
{ 106603, 10, -4 },
{ 120632, 10, -4 },
{ 106603, 10, -4 },
{ 120632, 10, -4 }
},
y {
{ -183, 10, -3 },
{ -183, 10, -3 },
{ -2183, 10, -3 },
{ -1683, 10, -3 },
{ 817, 10, -3 },
{ 2817, 10, -3 },
{ 2317, 10, -3 },
{ 3317, 10, -3 },
{ 3683, 10, -3 },
{ 1951, 10, -3 },
{ 2817, 10, -3 },
{ 1317, 10, -3 },
{ 1317, 10, -3 },
{ 2317, 10, -3 },
{ 817, 10, -3 },
{ 817, 10, -3 },
{ -683, 10, -3 },
{ -1683, 10, -3 },
{ -2183, 10, -3 },
{ -683, 10, -3 },
{ -3183, 10, -3 },
{ -1683, 10, -3 },
{ -183, 10, -3 },
{ -3683, 10, -3 },
{ -2183, 10, -3 },
{ -3183, 10, -3 },
{ -683, 10, -3 },
{ -183, 10, -3 },
{ 1317, 10, -3 },
{ 817, 10, -3 },
{ 38539, 10, -4 },
{ 3627, 10, -3 },
{ 278, 10, -2 },
{ 3373, 10, -3 },
{ 422, 10, -2 },
{ 3993, 10, -3 },
{ 2261, 10, -3 },
{ 1414, 10, -3 },
{ 1641, 10, -3 },
{ 3437, 10, -3 },
{ 1007, 10, -3 },
{ 2627, 10, -3 },
{ 197, 10, -3 },
{ 7093, 10, -4 },
{ 13996, 10, -4 },
{ -493, 10, -3 },
{ -3493, 10, -3 },
{ -1063, 10, -3 },
{ -4303, 10, -3 },
{ -1873, 10, -3 },
{ -3493, 10, -3 },
{ -1303, 10, -3 },
{ -493, 10, -3 },
{ 1937, 10, -3 },
{ 1127, 10, -3 }
},
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 {
2,
2,
3,
3,
4,
5,
5,
7,
7,
11,
12,
13,
13,
17,
19,
19,
21,
22,
23,
24,
25,
27,
28,
29
},
aid2 {
17,
20,
4,
18,
20,
23,
29,
11,
12,
14,
15,
14,
15,
18,
21,
22,
24,
25,
27,
26,
26,
28,
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 { 504, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07B80000000000000000000000000000000000000003C78
8100000000000001F400001C00180000000E08C11F043FB096C81000A2033667640092842F3112
A01DD8A03874988868E2C0999194A008688802C8C8271080C00FC0000000000000008000000000
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 "N-[(4-tert-butylphenyl)methyl]-6-phenyl-3-(2-pyridyl)-1,2,
4-triazin-5-amine"
},
{
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 "N-[(4-tert-butylphenyl)methyl]-6-phenyl-3-(2-pyridinyl)-1,
2,4-triazin-5-amine"
},
{
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 "N-[(4-tert-butylphenyl)methyl]-6-phenyl-3-py
ridin-2-yl-1,2,4-triazin-5-amine"
},
{
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 "N-[(4-tert-butylphenyl)methyl]-6-phenyl-3-pyridin-2-yl-1,2
,4-triazin-5-amine"
},
{
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 "N-[(4-tert-butylphenyl)methyl]-6-phenyl-3-pyridin-2-yl-1,2
,4-triazin-5-amine"
},
{
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 "(4-tert-butylbenzyl)-[6-phenyl-3-(2-pyridyl)-1,2,4-triazin
-5-yl]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/C25H25N5/c1-25(2,3)20-14-12-18(13-15-20)17-27-24-
22(19-9-5-4-6-10-19)29-30-23(28-24)21-11-7-8-16-26-21/h4-16H,17H2,1-3H3,(H,27,
28,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SKLXOVZCZWTTRY-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 { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "395.21099582"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H25N5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "395.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)C1=CC=C(C=C1)CNC2=C(N=NC(=N2)C3=CC=CC=N3)C4=CC=CC=
C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)C1=CC=C(C=C1)CNC2=C(N=NC(=N2)C3=CC=CC=N3)C4=CC=CC=
C4"
},
{
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 { 636, 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 "395.21099582"
}
},
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
}
}
}