PC-Compounds ::= {
{
id {
id cid 66879385
},
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
},
element {
s,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18
},
aid2 {
4,
11,
8,
11,
14,
10,
11,
10,
12,
35,
36,
7,
10,
19,
20,
9,
13,
12,
21,
22,
15,
16,
23,
24,
17,
25,
26,
27,
28,
18,
29,
30,
31,
32,
18,
33,
34
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 61808, 10, -4 },
{ 60875, 10, -4 },
{ 47026, 10, -4 },
{ 55116, 10, -4 },
{ 84833, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 7082, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 56808, 10, -4 },
{ 74888, 10, -4 },
{ 45981, 10, -4 },
{ 54997, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 70388, 10, -4 },
{ 76836, 10, -4 },
{ 7532, 10, -3 },
{ 68872, 10, -4 },
{ 5135, 10, -3 },
{ 60013, 10, -4 },
{ 51353, 10, -4 },
{ 49981, 10, -4 },
{ 23291, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 87354, 10, -4 },
{ 88477, 10, -4 }
},
y {
{ 1839, 10, -4 },
{ 19635, 10, -4 },
{ 842, 10, -3 },
{ -5592, 10, -4 },
{ 30861, 10, -4 },
{ -6525, 10, -4 },
{ -16525, 10, -4 },
{ 2068, 10, -3 },
{ -21525, 10, -4 },
{ -1525, 10, -4 },
{ 10499, 10, -4 },
{ 29816, 10, -4 },
{ -21525, 10, -4 },
{ 27725, 10, -4 },
{ -31525, 10, -4 },
{ -16525, 10, -4 },
{ -31525, 10, -4 },
{ -36525, 10, -4 },
{ -699, 10, -4 },
{ -7602, 10, -4 },
{ 14495, 10, -4 },
{ 1918, 10, -3 },
{ 36, 10, -1 },
{ 31316, 10, -4 },
{ -18425, 10, -4 },
{ 31369, 10, -4 },
{ 32741, 10, -4 },
{ 24081, 10, -4 },
{ -34625, 10, -4 },
{ -11156, 10, -4 },
{ -13425, 10, -4 },
{ -21894, 10, -4 },
{ -34625, 10, -4 },
{ -42725, 10, -4 },
{ 36525, 10, -4 },
{ 25845, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
3,
3,
4,
7,
7,
9,
13,
15,
17
},
aid2 {
4,
11,
10,
11,
10,
9,
13,
15,
17,
18,
18
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 251, 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 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 "2021.05.07"
},
value binary '00000371E07380004000000000000000000000000001600000003000
0000000000000001C000001C04104000000C00C11B04331087481000A4022262240002D0092000
A80988803800888868228099119420002890020888071080800E80000000001000000000000000
200000000000000000'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'-methyl-N
'-[3-(o-tolylmethyl)-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 "2021.05.07"
},
value sval "N'-methyl-N
'-[3-[(2-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N'-methyl-N'-[3-[(2-methylphenyl)m
ethyl]-1,2,4-thiadiazol-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 "2021.05.07"
},
value sval "N'-methyl-N
'-[3-[(2-methylphenyl)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 "2021.05.07"
},
value sval "N'-methyl-N
'-[3-[(2-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-aminoethyl-methyl-[3-(2-methylbenzyl)-1,2,4-thiadiazol-5
-yl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C13H18N4S/c1-10-5-3-4-6-11(10)9-12-15-13(18-16-12
)17(2)8-7-14/h3-6H,7-9,14H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZXPIVTHKUBEREW-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 { 26, 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 "262.12521776"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H18N4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "262.38"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=CC=C1CC2=NSC(=N2)N(C)CCN"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=CC=C1CC2=NSC(=N2)N(C)CCN"
},
{
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 { 833, 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 "262.12521776"
}
},
count {
heavy-atom 18,
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
}
}
}