PC-Compounds ::= {
{
id {
id cid 65267491
},
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
},
element {
s,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
4,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
17,
17,
17
},
aid2 {
5,
10,
6,
7,
10,
10,
15,
9,
26,
27,
15,
8,
18,
19,
9,
20,
21,
11,
12,
22,
23,
13,
24,
14,
25,
16,
28,
16,
29,
17,
30,
31,
32,
33
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 2923, 10, -3 },
{ 3732, 10, -3 },
{ 45411, 10, -4 },
{ 63301, 10, -4 },
{ 3232, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 4232, 10, -3 },
{ 2866, 10, -3 },
{ 48198, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 63301, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 53214, 10, -4 },
{ 51843, 10, -4 },
{ 43182, 10, -4 }
},
y {
{ 16639, 10, -4 },
{ 761, 10, -4 },
{ 16639, 10, -4 },
{ -4239, 10, -4 },
{ 26149, 10, -4 },
{ -4239, 10, -4 },
{ -4239, 10, -4 },
{ -14239, 10, -4 },
{ 761, 10, -4 },
{ 10761, 10, -4 },
{ -19239, 10, -4 },
{ -19239, 10, -4 },
{ -29239, 10, -4 },
{ -29239, 10, -4 },
{ 26149, 10, -4 },
{ -34239, 10, -4 },
{ 34239, 10, -4 },
{ 1587, 10, -4 },
{ -5316, 10, -4 },
{ -8989, 10, -4 },
{ -8989, 10, -4 },
{ 551, 10, -3 },
{ 551, 10, -3 },
{ -16139, 10, -4 },
{ -16139, 10, -4 },
{ -1139, 10, -4 },
{ -10439, 10, -4 },
{ -32339, 10, -4 },
{ -32339, 10, -4 },
{ -40439, 10, -4 },
{ 30595, 10, -4 },
{ 39255, 10, -4 },
{ 37884, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
3,
3,
5,
8,
8,
11,
12,
13,
14
},
aid2 {
5,
10,
10,
15,
15,
11,
12,
13,
14,
16,
16
}
}
}
}
}
},
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 { 221, 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 5
},
{
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 '00000371E07380004000000000000000000000000001600000003000
0000000000000001C000001C04104000000C00C11B04331087481000A4022262240082D0092000
A80988801804888868228099119420086890028888071080000E00000000000000000000000000
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'-benzyl-N
'-(3-methyl-1,2,4-thiadiazol-5-yl)ethane-1,2-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 "N'-(3-methyl-1,2,4-thiadiazol-5-yl)-N
'-(phenylmethyl)ethane-1,2-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 "N'-benzyl-N'-(3-methyl-1,2,4-thiad
iazol-5-yl)ethane-1,2-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 "N'-benzyl-N
'-(3-methyl-1,2,4-thiadiazol-5-yl)ethane-1,2-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 "N'-(3-methyl-1,2,4-thiadiazol-5-yl)-N
'-(phenylmethyl)ethane-1,2-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 "2-aminoethyl-benzyl-(3-methyl-1,2,4-thiadiazol-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/C12H16N4S/c1-10-14-12(17-15-10)16(8-7-13)9-11-5-3
-2-4-6-11/h2-6H,7-9,13H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GVMYNPSRUWQHRJ-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 { 22, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "248.10956770"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C12H16N4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "248.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=NSC(=N1)N(CCN)CC2=CC=CC=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=NSC(=N1)N(CCN)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 "2021.10.14"
},
value fval { 833, 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 "248.10956770"
}
},
count {
heavy-atom 17,
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
}
}
}