PC-Compounds ::= {
{
id {
id cid 70527884
},
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 {
s,
s,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
22,
22,
22,
23,
23,
23,
26,
26,
26,
27,
27,
27,
28,
28,
28,
30,
30,
30
},
aid2 {
21,
28,
29,
30,
13,
19,
33,
14,
20,
34,
19,
20,
20,
21,
19,
21,
22,
24,
51,
23,
25,
52,
24,
25,
25,
29,
24,
29,
15,
16,
31,
17,
18,
32,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
26,
47,
48,
27,
49,
50,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64
},
conformers {
{
x {
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 57331, 10, -4 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 48671, 10, -4 },
{ 57331, 10, -4 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 48671, 10, -4 },
{ 65991, 10, -4 },
{ 1403, 10, -3 },
{ 74651, 10, -4 },
{ 65991, 10, -4 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 48671, 10, -4 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 65991, 10, -4 },
{ 1403, 10, -3 },
{ 48671, 10, -4 },
{ 3135, 10, -3 },
{ 74651, 10, -4 },
{ 5369, 10, -4 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 65991, 10, -4 },
{ 19399, 10, -4 },
{ 57331, 10, -4 },
{ 2269, 10, -3 },
{ 77751, 10, -4 },
{ 80021, 10, -4 },
{ 71551, 10, -4 },
{ 59791, 10, -4 },
{ 65991, 10, -4 },
{ 72191, 10, -4 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 783, 10, -3 },
{ 1403, 10, -3 },
{ 2023, 10, -3 },
{ 62006, 10, -4 },
{ 69976, 10, -4 },
{ 10044, 10, -4 },
{ 18015, 10, -4 },
{ 57331, 10, -4 },
{ 2269, 10, -3 },
{ 77751, 10, -4 },
{ 80021, 10, -4 },
{ 71551, 10, -4 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 2825, 10, -3 },
{ 25981, 10, -4 },
{ 3445, 10, -3 },
{ 2825, 10, -3 },
{ 25981, 10, -4 },
{ 3445, 10, -3 }
},
y {
{ 10369, 10, -4 },
{ 76939, 10, -4 },
{ 40369, 10, -4 },
{ 40369, 10, -4 },
{ 40369, 10, -4 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 106939, 10, -4 },
{ 106939, 10, -4 },
{ 106939, 10, -4 },
{ 91939, 10, -4 },
{ 91939, 10, -4 },
{ 35369, 10, -4 },
{ 35369, 10, -4 },
{ 40369, 10, -4 },
{ 25369, 10, -4 },
{ 40369, 10, -4 },
{ 25369, 10, -4 },
{ 35369, 10, -4 },
{ 35369, 10, -4 },
{ 20369, 10, -4 },
{ 101939, 10, -4 },
{ 101939, 10, -4 },
{ 101939, 10, -4 },
{ 101939, 10, -4 },
{ 106939, 10, -4 },
{ 106939, 10, -4 },
{ 5369, 10, -4 },
{ 86939, 10, -4 },
{ 71939, 10, -4 },
{ 41569, 10, -4 },
{ 32269, 10, -4 },
{ 46569, 10, -4 },
{ 46569, 10, -4 },
{ 35, 10, -1 },
{ 43469, 10, -4 },
{ 45739, 10, -4 },
{ 25369, 10, -4 },
{ 19169, 10, -4 },
{ 25369, 10, -4 },
{ 45739, 10, -4 },
{ 43469, 10, -4 },
{ 35, 10, -1 },
{ 25369, 10, -4 },
{ 19169, 10, -4 },
{ 25369, 10, -4 },
{ 97189, 10, -4 },
{ 97189, 10, -4 },
{ 97189, 10, -4 },
{ 97189, 10, -4 },
{ 113139, 10, -4 },
{ 113139, 10, -4 },
{ 101569, 10, -4 },
{ 110039, 10, -4 },
{ 112308, 10, -4 },
{ 112308, 10, -4 },
{ 110039, 10, -4 },
{ 101569, 10, -4 },
{ 10739, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 77308, 10, -4 },
{ 68839, 10, -4 },
{ 66569, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
7,
10,
10,
11,
11,
12,
12
},
aid2 {
19,
20,
20,
21,
19,
21,
24,
25,
25,
29,
24,
29
}
}
}
}
}
},
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 { 324, 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 12
},
{
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 4
},
{
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 10
},
{
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 '00000371F07BC0006000000000000000000000000000000000002C58
0000000000000001E000001C04100000000828C10004831006C810082000000024000050094000
800100800800008008000008000000000810020000000000000000000000000000000000000000
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 "N2,N4-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;
N2,N4-diisopropyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine"
},
{
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 "N2,N4-diethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine;6-
(methylthio)-N2,N4-di(propan-2-yl)-1,3,5-triazine-2,4-diamine"
},
{
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 "2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triaz
ine-2,4-diamine;6-methylsulfanyl-2-N,4-N-di(propan-2-yl)-1,3,5-t
riazine-2,4-diamine"
},
{
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 "2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamin
e;6-methylsulfanyl-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine"
},
{
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 "N2,N4-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;
6-methylsulfanyl-N2,N4-di(propan-2-yl)-1,3,5-triazine-2,4-diamine"
},
{
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 "ethyl-[4-(ethylamino)-6-(methylthio)-s-triazin-2-yl]amine;
isopropyl-[4-(isopropylamino)-6-(methylthio)-s-triazin-2-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/C10H19N5S.C8H15N5S/c1-6(2)11-8-13-9(12-7(3)4)15-1
0(14-8)16-5;1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h6-7H,1-5H3,(H2,11,12,13,14,15)
;4-5H2,1-3H3,(H2,9,10,11,12,13)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DEKIOXLBNIFKSO-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "454.24093347"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H34N10S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "454.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCNC1=NC(=NC(=N1)SC)NCC.CC(C)NC1=NC(=NC(=N1)SC)NC(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCNC1=NC(=NC(=N1)SC)NCC.CC(C)NC1=NC(=NC(=N1)SC)NC(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 "2021.10.14"
},
value fval { 176, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "454.24093347"
}
},
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 2,
tautomers -1
}
}
}