PC-Compounds ::= {
{
id {
id cid 65277019
},
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
},
element {
s,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
4,
5,
5,
5,
5,
6,
6,
6,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19
},
aid2 {
4,
13,
6,
13,
32,
7,
13,
7,
7,
9,
10,
11,
8,
12,
20,
14,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
15,
16,
33,
34,
35,
17,
36,
18,
37,
19,
38,
19,
39,
40
},
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,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 2,
top 8,
bottom 12,
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,
40
},
conformers {
{
x {
{ 37891, 10, -4 },
{ 45981, 10, -4 },
{ 54071, 10, -4 },
{ 40981, 10, -4 },
{ 56859, 10, -4 },
{ 3732, 10, -3 },
{ 50981, 10, -4 },
{ 2866, 10, -3 },
{ 62736, 10, -4 },
{ 48768, 10, -4 },
{ 64949, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 67752, 10, -4 },
{ 66381, 10, -4 },
{ 57721, 10, -4 },
{ 52413, 10, -4 },
{ 43752, 10, -4 },
{ 45124, 10, -4 },
{ 61304, 10, -4 },
{ 69965, 10, -4 },
{ 68593, 10, -4 },
{ 5135, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 3732, 10, -3 }
},
y {
{ 12594, 10, -4 },
{ -3284, 10, -4 },
{ 12594, 10, -4 },
{ 22104, 10, -4 },
{ 30194, 10, -4 },
{ -8284, 10, -4 },
{ 22104, 10, -4 },
{ -3284, 10, -4 },
{ 38284, 10, -4 },
{ 36072, 10, -4 },
{ 24316, 10, -4 },
{ -18284, 10, -4 },
{ 6716, 10, -4 },
{ -8284, 10, -4 },
{ -23284, 10, -4 },
{ -23284, 10, -4 },
{ -33284, 10, -4 },
{ -33284, 10, -4 },
{ -38284, 10, -4 },
{ -2084, 10, -4 },
{ 1465, 10, -4 },
{ 1465, 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 },
{ -2915, 10, -4 },
{ -11384, 10, -4 },
{ -13654, 10, -4 },
{ -20184, 10, -4 },
{ -20184, 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,
6,
12,
12,
15,
16,
17,
18
},
aid2 {
4,
13,
7,
13,
7,
8,
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 { 271, 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 4
},
{
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 '00000371E07300004000000000000000000000000001600000003000
0000000000000001C000001C04104000000E28C11B04331086C81000A4022262240082D0092000
A90988802804888828228099118420086890020888071080800E00000000000000000000000000
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 "3-tert-butyl-N-(1-phenylpropyl)-1,2,4-thiadiazol-5-amine"
},
{
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 "3-tert-butyl-N-(1-phenylpropyl)-1,2,4-thiadiazol-5-amine"
},
{
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 "3-tert-butyl-N-(1-phenylpropyl)-1,2,4-thiadi
azol-5-amine"
},
{
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 "3-tert-butyl-N-(1-phenylpropyl)-1,2,4-thiadiazol-5-amine"
},
{
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 "3-tert-butyl-N-(1-phenylpropyl)-1,2,4-thiadiazol-5-amine"
},
{
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-tert-butyl-1,2,4-thiadiazol-5-yl)-(1-phenylpropyl)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/C15H21N3S/c1-5-12(11-9-7-6-8-10-11)16-14-17-13(18
-19-14)15(2,3)4/h6-10,12H,5H2,1-4H3,(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 "AVMWYIUJLRNLHJ-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 { 52, 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 "275.14561886"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H21N3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "275.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C1=CC=CC=C1)NC2=NC(=NS2)C(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 "CCC(C1=CC=CC=C1)NC2=NC(=NS2)C(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 { 66, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "275.14561886"
}
},
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
}
}
}