PC-Compounds ::= {
{
id {
id cid 65271312
},
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
},
element {
s,
n,
n,
n,
n,
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,
2,
2,
2,
3,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
13,
13,
14,
14,
15,
15,
15,
15,
16,
16,
16,
18,
18,
19,
19,
20,
21,
21,
21
},
aid2 {
5,
12,
6,
8,
11,
9,
12,
33,
12,
17,
17,
7,
22,
23,
9,
24,
25,
10,
26,
27,
28,
29,
13,
14,
30,
31,
32,
18,
34,
19,
35,
16,
17,
36,
37,
21,
38,
39,
20,
40,
20,
41,
42,
43,
44,
45
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 46551, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 62731, 10, -4 },
{ 49641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 65519, 10, -4 },
{ 61452, 10, -4 },
{ 59641, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 67329, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 42881, 10, -4 },
{ 5135, 10, -3 },
{ 49081, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 69826, 10, -4 },
{ 70659, 10, -4 },
{ 57145, 10, -4 },
{ 56312, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 72345, 10, -4 },
{ 70974, 10, -4 },
{ 62313, 10, -4 }
},
y {
{ 23026, 10, -4 },
{ -22852, 10, -4 },
{ 7148, 10, -4 },
{ 23026, 10, -4 },
{ 32536, 10, -4 },
{ -12852, 10, -4 },
{ -7852, 10, -4 },
{ -27852, 10, -4 },
{ 2148, 10, -4 },
{ -37852, 10, -4 },
{ -27852, 10, -4 },
{ 17148, 10, -4 },
{ -42852, 10, -4 },
{ -42852, 10, -4 },
{ 40626, 10, -4 },
{ 49762, 10, -4 },
{ 32536, 10, -4 },
{ -52852, 10, -4 },
{ -52852, 10, -4 },
{ -57852, 10, -4 },
{ 57852, 10, -4 },
{ -7026, 10, -4 },
{ -13929, 10, -4 },
{ -13678, 10, -4 },
{ -6775, 10, -4 },
{ -22026, 10, -4 },
{ -28929, 10, -4 },
{ 7974, 10, -4 },
{ 1071, 10, -4 },
{ -33222, 10, -4 },
{ -30952, 10, -4 },
{ -22483, 10, -4 },
{ 4048, 10, -4 },
{ -39752, 10, -4 },
{ -39752, 10, -4 },
{ 36167, 10, -4 },
{ 44094, 10, -4 },
{ 54222, 10, -4 },
{ 46295, 10, -4 },
{ -55952, 10, -4 },
{ -55952, 10, -4 },
{ -64052, 10, -4 },
{ 54208, 10, -4 },
{ 62868, 10, -4 },
{ 61496, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
5,
10,
10,
13,
14,
18,
19
},
aid2 {
5,
12,
12,
17,
17,
13,
14,
18,
19,
20,
20
}
}
}
}
}
},
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 { 271, 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 9
},
{
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 '00000371E07B80004000000000000000000000000001600000003000
0000000000000001C000001C04104000000C00C11B04331087C81000A4022262240082D0092000
A909888038048888282280D9118420086890028888071080000E00000000000000000000000000
000000000000000000'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'-benzyl-N
'-methyl-N-(3-propyl-1,2,4-thiadiazol-5-yl)propane-1,3-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'-methyl-N
'-(phenylmethyl)-N-(3-propyl-1,2,4-thiadiazol-5-yl)propane-1,3-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'-benzyl-N'-methyl-N-(3-pr
opyl-1,2,4-thiadiazol-5-yl)propane-1,3-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'-benzyl-N
'-methyl-N-(3-propyl-1,2,4-thiadiazol-5-yl)propane-1,3-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'-methyl-N
'-(phenylmethyl)-N-(3-propyl-1,2,4-thiadiazol-5-yl)propane-1,3-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 "benzyl-methyl-[3-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]pr
opyl]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/C16H24N4S/c1-3-8-15-18-16(21-19-15)17-11-7-12-20(
2)13-14-9-5-4-6-10-14/h4-6,9-10H,3,7-8,11-13H2,1-2H3,(H,17,18,19)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JBCOWXWDIUEVFY-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 { 42, 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 "304.17216796"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H24N4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "304.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC1=NSC(=N1)NCCCN(C)CC2=CC=CC=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC1=NSC(=N1)NCCCN(C)CC2=CC=CC=C2"
},
{
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 { 693, 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 "304.17216796"
}
},
count {
heavy-atom 21,
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
}
}
}