PC-Compounds ::= {
{
id {
id cid 66879213
},
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,
7,
7,
7,
7,
8,
8,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
17,
18,
18,
18
},
aid2 {
4,
9,
6,
9,
12,
9,
10,
10,
11,
32,
33,
11,
19,
20,
8,
10,
21,
22,
13,
14,
23,
24,
25,
26,
27,
16,
28,
17,
29,
16,
17,
18,
30,
31,
34,
35,
36
},
order {
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 53147, 10, -4 },
{ 52215, 10, -4 },
{ 38366, 10, -4 },
{ 46456, 10, -4 },
{ 76172, 10, -4 },
{ 6216, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 48147, 10, -4 },
{ 3732, 10, -3 },
{ 66227, 10, -4 },
{ 46337, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 61727, 10, -4 },
{ 68176, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 6666, 10, -3 },
{ 60211, 10, -4 },
{ 51353, 10, -4 },
{ 42693, 10, -4 },
{ 41321, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 78694, 10, -4 },
{ 79817, 10, -4 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 }
},
y {
{ 6839, 10, -4 },
{ 24635, 10, -4 },
{ 1342, 10, -3 },
{ -592, 10, -4 },
{ 35861, 10, -4 },
{ 2568, 10, -3 },
{ -1525, 10, -4 },
{ -11525, 10, -4 },
{ 15499, 10, -4 },
{ 3475, 10, -4 },
{ 34816, 10, -4 },
{ 32725, 10, -4 },
{ -16525, 10, -4 },
{ -16525, 10, -4 },
{ -31525, 10, -4 },
{ -26525, 10, -4 },
{ -26525, 10, -4 },
{ -41525, 10, -4 },
{ 19495, 10, -4 },
{ 2418, 10, -3 },
{ 4301, 10, -4 },
{ -2602, 10, -4 },
{ 41001, 10, -4 },
{ 36316, 10, -4 },
{ 36369, 10, -4 },
{ 37741, 10, -4 },
{ 29081, 10, -4 },
{ -13425, 10, -4 },
{ -13425, 10, -4 },
{ -29625, 10, -4 },
{ -29625, 10, -4 },
{ 41525, 10, -4 },
{ 30845, 10, -4 },
{ -41525, 10, -4 },
{ -47725, 10, -4 },
{ -41525, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
3,
3,
4,
8,
8,
13,
14,
15,
15
},
aid2 {
4,
9,
9,
10,
10,
13,
14,
16,
17,
16,
17
}
}
}
}
}
},
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 { 243, 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
0000000000000001C000001C04104000000C00C11B04331087481000A4022262240002D0092000
A80988803800888868228099119420002890020888071080C00E40000000000000008000000000
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'-methyl-N
'-[3-(p-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 "2021.10.14"
},
value sval "N'-methyl-N
'-[3-[(4-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 "2021.10.14"
},
value sval "N'-methyl-N'-[3-[(4-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 "2021.10.14"
},
value sval "N'-methyl-N
'-[3-[(4-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 "2021.10.14"
},
value sval "N'-methyl-N
'-[3-[(4-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 "2021.10.14"
},
value sval "2-aminoethyl-methyl-[3-(4-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 "2021.10.14"
},
value sval "InChI=1S/C13H18N4S/c1-10-3-5-11(6-4-10)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 "2021.10.14"
},
value sval "DMWKRVYOSHAZTA-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 { 26, 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 "262.12521776"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C13H18N4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "262.38"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(C=C1)CC2=NSC(=N2)N(C)CCN"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(C=C1)CC2=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 "2021.10.14"
},
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 "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
}
}
}