PC-Compounds ::= {
{
id {
id cid 67638737
},
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,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76
},
element {
cl,
s,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
32,
32,
32,
33,
33,
33,
35,
35,
35
},
aid2 {
26,
34,
35,
16,
21,
20,
11,
16,
20,
28,
30,
66,
29,
31,
67,
30,
31,
31,
34,
30,
34,
12,
13,
14,
17,
15,
18,
22,
36,
37,
23,
38,
39,
40,
41,
19,
42,
19,
43,
44,
26,
24,
45,
46,
47,
48,
49,
50,
51,
52,
25,
53,
54,
27,
55,
56,
57,
58,
59,
60,
61,
32,
62,
63,
33,
64,
65,
68,
69,
70,
71,
72,
73,
74,
75,
76
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
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,
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,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76
},
conformers {
{
x {
{ 57746, 10, -4 },
{ 4001, 10, -3 },
{ 31765, 10, -4 },
{ 57746, 10, -4 },
{ 40426, 10, -4 },
{ 57331, 10, -4 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 48671, 10, -4 },
{ 40426, 10, -4 },
{ 49086, 10, -4 },
{ 31765, 10, -4 },
{ 57746, 10, -4 },
{ 23105, 10, -4 },
{ 31765, 10, -4 },
{ 49086, 10, -4 },
{ 31765, 10, -4 },
{ 40426, 10, -4 },
{ 49086, 10, -4 },
{ 23105, 10, -4 },
{ 66406, 10, -4 },
{ 14445, 10, -4 },
{ 23105, 10, -4 },
{ 14445, 10, -4 },
{ 49086, 10, -4 },
{ 14445, 10, -4 },
{ 65991, 10, -4 },
{ 1403, 10, -3 },
{ 48671, 10, -4 },
{ 3135, 10, -3 },
{ 74651, 10, -4 },
{ 5369, 10, -4 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 61732, 10, -4 },
{ 53761, 10, -4 },
{ 2709, 10, -3 },
{ 1912, 10, -3 },
{ 2566, 10, -3 },
{ 29645, 10, -4 },
{ 54455, 10, -4 },
{ 26396, 10, -4 },
{ 40426, 10, -4 },
{ 16999, 10, -4 },
{ 20985, 10, -4 },
{ 63306, 10, -4 },
{ 71776, 10, -4 },
{ 69506, 10, -4 },
{ 11345, 10, -4 },
{ 9076, 10, -4 },
{ 17545, 10, -4 },
{ 29211, 10, -4 },
{ 25226, 10, -4 },
{ 8339, 10, -4 },
{ 12324, 10, -4 },
{ 46965, 10, -4 },
{ 4298, 10, -3 },
{ 20645, 10, -4 },
{ 14445, 10, -4 },
{ 8245, 10, -4 },
{ 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 }
},
y {
{ 562, 10, -2 },
{ 117769, 10, -4 },
{ 512, 10, -2 },
{ 362, 10, -2 },
{ 362, 10, -2 },
{ 147769, 10, -4 },
{ 147769, 10, -4 },
{ 147769, 10, -4 },
{ 132769, 10, -4 },
{ 132769, 10, -4 },
{ 262, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ 412, 10, -2 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 62, 10, -2 },
{ 412, 10, -2 },
{ 562, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 662, 10, -2 },
{ 712, 10, -2 },
{ 512, 10, -2 },
{ 812, 10, -2 },
{ 142769, 10, -4 },
{ 142769, 10, -4 },
{ 142769, 10, -4 },
{ 142769, 10, -4 },
{ 147769, 10, -4 },
{ 147769, 10, -4 },
{ 127769, 10, -4 },
{ 112769, 10, -4 },
{ 3095, 10, -3 },
{ 3095, 10, -3 },
{ 3095, 10, -3 },
{ 3095, 10, -3 },
{ 42277, 10, -4 },
{ 35374, 10, -4 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ 0, 10, 0 },
{ 57277, 10, -4 },
{ 50374, 10, -4 },
{ 15831, 10, -4 },
{ 181, 10, -2 },
{ 26569, 10, -4 },
{ 26569, 10, -4 },
{ 181, 10, -2 },
{ 15831, 10, -4 },
{ 65123, 10, -4 },
{ 72026, 10, -4 },
{ 72277, 10, -4 },
{ 65374, 10, -4 },
{ 57026, 10, -4 },
{ 50123, 10, -4 },
{ 812, 10, -2 },
{ 874, 10, -2 },
{ 812, 10, -2 },
{ 13802, 10, -3 },
{ 13802, 10, -3 },
{ 13802, 10, -3 },
{ 13802, 10, -3 },
{ 153969, 10, -4 },
{ 153969, 10, -4 },
{ 1424, 10, -2 },
{ 150869, 10, -4 },
{ 153139, 10, -4 },
{ 153139, 10, -4 },
{ 150869, 10, -4 },
{ 1424, 10, -2 },
{ 118139, 10, -4 },
{ 109669, 10, -4 },
{ 1074, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
17,
18
},
aid2 {
30,
31,
31,
34,
30,
34,
12,
13,
17,
18,
19,
19
}
}
}
}
}
},
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 { 429, 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 8
},
{
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 14
},
{
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 '00000371F07BB0004400000000000000000000000000000000003C40
0000000000000001C000001E06100000000C0BE19846B3D087C81408A802255274008250096100
80098880084488C82822C09991CC20086C9602C8C8071080C00E00000200000200000000040000
040000000000000000'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 "N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide;N
2,N4-diethyl-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 "2021.05.07"
},
value sval "N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide;N
2,N4-diethyl-6-(methylthio)-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 "2021.05.07"
},
value sval "N-(butoxymethyl)-2-chloro-N-(2,6-diethylphen
yl)acetamide;2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4
-diamine"
},
{
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 "N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide;2
-N,4-N-diethyl-6-methylsulfanyl-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 "2021.05.07"
},
value sval "N-(butoxymethyl)-2-chloranyl-N-(2,6-diethylphenyl)ethanami
de;N2,N4-diethyl-6-methylsulfanyl-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 "2021.05.07"
},
value sval "N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide;e
thyl-[4-(ethylamino)-6-(methylthio)-s-triazin-2-yl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H26ClNO2.C8H15N5S/c1-4-7-11-21-13-19(16(20)12-
18)17-14(5-2)9-8-10-15(17)6-3;1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h8-10H,4-7,11
-13H2,1-3H3;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 "2021.05.07"
},
value sval "SLNUMZVFUNBHPM-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "524.2700234"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H41ClN6O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "525.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl.CCNC1=NC(=NC(=N1)SC)NCC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl.CCNC1=NC(=NC(=N1)SC)NCC"
},
{
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 { 118, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "524.2700234"
}
},
count {
heavy-atom 35,
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
}
}
}