PC-Compounds ::= {
{
id {
id cid 65277537
},
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
},
element {
s,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
15,
15,
16,
16,
17,
17,
18,
18,
19
},
aid2 {
4,
14,
7,
14,
30,
8,
14,
8,
13,
35,
36,
8,
9,
10,
11,
12,
13,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
15,
16,
31,
32,
17,
33,
18,
34,
19,
37,
19,
38,
39
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 2,
top 12,
bottom 13,
below 20,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 4326, 10, -3 },
{ 5135, 10, -3 },
{ 5944, 10, -3 },
{ 4635, 10, -3 },
{ 25369, 10, -4 },
{ 62228, 10, -4 },
{ 4269, 10, -3 },
{ 5635, 10, -3 },
{ 68106, 10, -4 },
{ 54138, 10, -4 },
{ 70318, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 73122, 10, -4 },
{ 7175, 10, -3 },
{ 6309, 10, -3 },
{ 57782, 10, -4 },
{ 49122, 10, -4 },
{ 50493, 10, -4 },
{ 66674, 10, -4 },
{ 75334, 10, -4 },
{ 73962, 10, -4 },
{ 5672, 10, -3 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 5672, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 5672, 10, -3 },
{ 2866, 10, -3 },
{ 4269, 10, -3 }
},
y {
{ 12594, 10, -4 },
{ -3284, 10, -4 },
{ 12594, 10, -4 },
{ 22104, 10, -4 },
{ -8284, 10, -4 },
{ 30194, 10, -4 },
{ -8284, 10, -4 },
{ 22104, 10, -4 },
{ 38284, 10, -4 },
{ 36072, 10, -4 },
{ 24316, 10, -4 },
{ -18284, 10, -4 },
{ -3284, 10, -4 },
{ 6716, 10, -4 },
{ -23284, 10, -4 },
{ -23284, 10, -4 },
{ -33284, 10, -4 },
{ -33284, 10, -4 },
{ -38284, 10, -4 },
{ -2084, 10, -4 },
{ 3464, 10, -3 },
{ 433, 10, -2 },
{ 41929, 10, -4 },
{ 41088, 10, -4 },
{ 39716, 10, -4 },
{ 31056, 10, -4 },
{ 193, 10, -2 },
{ 20672, 10, -4 },
{ 29332, 10, -4 },
{ -6384, 10, -4 },
{ 1465, 10, -4 },
{ 1465, 10, -4 },
{ -20184, 10, -4 },
{ -20184, 10, -4 },
{ -5184, 10, -4 },
{ -14484, 10, -4 },
{ -36384, 10, -4 },
{ -36384, 10, -4 },
{ -44484, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
3,
3,
4,
7,
12,
12,
15,
16,
17,
18
},
aid2 {
4,
14,
8,
14,
8,
13,
15,
16,
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 { 273, 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 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 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
0000000000000001C000001C04104000000E28C11B04331086C81000A4022262240082D0092000
A90988802804888868228099119420086890020888071080800E00000000000000000000000000
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-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-phenyl-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-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-phenylethane-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-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-phe
nylethane-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-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-phenylethane-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-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-phenyl-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-amino-1-phenyl-ethyl)-(3-tert-butyl-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/C14H20N4S/c1-14(2,3)12-17-13(19-18-12)16-11(9-15)
10-7-5-4-6-8-10/h4-8,11H,9,15H2,1-3H3,(H,16,17,18)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XQSANOPXZJMHRO-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 { 34, 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 "276.14086783"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H20N4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "276.40"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)C1=NSC(=N1)NC(CN)C2=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 "CC(C)(C)C1=NSC(=N1)NC(CN)C2=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 { 921, 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 "276.14086783"
}
},
count {
heavy-atom 19,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}