PC-Compounds ::= {
{
id {
id cid 66879034
},
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,
46,
47,
48
},
element {
s,
n,
n,
n,
n,
c,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
13,
13,
13,
14,
14,
14,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22
},
aid2 {
5,
12,
6,
7,
12,
8,
9,
29,
12,
15,
15,
10,
11,
23,
8,
24,
25,
26,
27,
13,
14,
28,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
16,
17,
42,
43,
18,
19,
20,
44,
21,
45,
22,
46,
22,
47,
48
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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,
46,
47,
48
},
conformers {
{
x {
{ 53147, 10, -4 },
{ 52215, 10, -4 },
{ 44526, 10, -4 },
{ 38366, 10, -4 },
{ 46456, 10, -4 },
{ 6216, 10, -3 },
{ 46337, 10, -4 },
{ 50404, 10, -4 },
{ 48594, 10, -4 },
{ 66227, 10, -4 },
{ 68038, 10, -4 },
{ 48147, 10, -4 },
{ 42716, 10, -4 },
{ 58539, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 58516, 10, -4 },
{ 41197, 10, -4 },
{ 4203, 10, -3 },
{ 55544, 10, -4 },
{ 54711, 10, -4 },
{ 52238, 10, -4 },
{ 3836, 10, -3 },
{ 71891, 10, -4 },
{ 68749, 10, -4 },
{ 60563, 10, -4 },
{ 63022, 10, -4 },
{ 71682, 10, -4 },
{ 73054, 10, -4 },
{ 47732, 10, -4 },
{ 39072, 10, -4 },
{ 377, 10, -2 },
{ 59187, 10, -4 },
{ 64705, 10, -4 },
{ 57891, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 }
},
y {
{ -10986, 10, -4 },
{ 6809, 10, -4 },
{ 32125, 10, -4 },
{ -4405, 10, -4 },
{ -18418, 10, -4 },
{ 7854, 10, -4 },
{ 14899, 10, -4 },
{ 24035, 10, -4 },
{ 4126, 10, -3 },
{ 1699, 10, -3 },
{ -236, 10, -4 },
{ -2326, 10, -4 },
{ 49351, 10, -4 },
{ 42306, 10, -4 },
{ -14351, 10, -4 },
{ -19351, 10, -4 },
{ -29351, 10, -4 },
{ -34351, 10, -4 },
{ -34351, 10, -4 },
{ -44351, 10, -4 },
{ -44351, 10, -4 },
{ -49351, 10, -4 },
{ 1287, 10, -3 },
{ 18366, 10, -4 },
{ 10439, 10, -4 },
{ 20568, 10, -4 },
{ 28495, 10, -4 },
{ 36244, 10, -4 },
{ 31477, 10, -4 },
{ 14468, 10, -4 },
{ 22654, 10, -4 },
{ 19512, 10, -4 },
{ -388, 10, -3 },
{ -5252, 10, -4 },
{ 3409, 10, -4 },
{ 52995, 10, -4 },
{ 54366, 10, -4 },
{ 45706, 10, -4 },
{ 3614, 10, -3 },
{ 42954, 10, -4 },
{ 48472, 10, -4 },
{ -13524, 10, -4 },
{ -20427, 10, -4 },
{ -31251, 10, -4 },
{ -31251, 10, -4 },
{ -47451, 10, -4 },
{ -47451, 10, -4 },
{ -55551, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
5,
17,
17,
18,
19,
20,
21
},
aid2 {
5,
12,
12,
15,
15,
18,
19,
20,
21,
22,
22
}
}
}
}
}
},
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 { 305, 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 8
},
{
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
0000000000000001C000001C04104000000C28C11B04331087C81000A4022262240002D0092000
A80988803800888868228099119420002890028888071080800E00000000000000000000000000
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-benzyl-1,2,4-thiadiazol-5-yl)-N,N
'-diisopropyl-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-(phenylmethyl)-1,2,4-thiadiazol-5-yl]-N,N
'-di(propan-2-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'-(3-benzyl-1,2,4-thiadiazol-5-yl)-N,<
I>N'-di(propan-2-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'-(3-benzyl-1,2,4-thiadiazol-5-yl)-N,N
'-di(propan-2-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'-[3-(phenylmethyl)-1,2,4-thiadiazol-5-yl]-N,N
'-di(propan-2-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 "(3-benzyl-1,2,4-thiadiazol-5-yl)-isopropyl-[2-(isopropylam
ino)ethyl]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/C17H26N4S/c1-13(2)18-10-11-21(14(3)4)17-19-16(20-
22-17)12-15-8-6-5-7-9-15/h5-9,13-14,18H,10-12H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ITZHBQSEPIMOGR-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 { 43, 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 "318.18781802"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H26N4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "318.5"
},
{
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)NCCN(C1=NC(=NS1)CC2=CC=CC=C2)C(C)C"
},
{
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)NCCN(C1=NC(=NS1)CC2=CC=CC=C2)C(C)C"
},
{
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 "318.18781802"
}
},
count {
heavy-atom 22,
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
}
}
}