PC-Compounds ::= {
{
id {
id cid 65279944
},
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
},
element {
s,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
9,
9,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20
},
aid2 {
4,
10,
6,
14,
33,
8,
10,
8,
8,
11,
12,
13,
7,
9,
21,
10,
22,
23,
15,
16,
24,
25,
26,
27,
28,
29,
30,
31,
32,
17,
34,
35,
18,
36,
19,
37,
38,
39,
40,
20,
41,
20,
42,
43
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 2,
top 7,
bottom 9,
below 21,
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,
41,
42,
43
},
conformers {
{
x {
{ 46551, 10, -4 },
{ 3732, 10, -3 },
{ 62731, 10, -4 },
{ 49641, 10, -4 },
{ 65519, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 59641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 71397, 10, -4 },
{ 57429, 10, -4 },
{ 73609, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 76413, 10, -4 },
{ 75041, 10, -4 },
{ 66381, 10, -4 },
{ 61073, 10, -4 },
{ 52413, 10, -4 },
{ 53784, 10, -4 },
{ 69965, 10, -4 },
{ 78625, 10, -4 },
{ 77253, 10, -4 },
{ 3732, 10, -3 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 45981, 10, -4 }
},
y {
{ 12594, 10, -4 },
{ -3284, 10, -4 },
{ 12594, 10, -4 },
{ 22104, 10, -4 },
{ 30194, 10, -4 },
{ -8284, 10, -4 },
{ -3284, 10, -4 },
{ 22104, 10, -4 },
{ -18284, 10, -4 },
{ 6716, 10, -4 },
{ 38284, 10, -4 },
{ 36072, 10, -4 },
{ 24316, 10, -4 },
{ -8284, 10, -4 },
{ -23284, 10, -4 },
{ -23284, 10, -4 },
{ -3284, 10, -4 },
{ -33284, 10, -4 },
{ -33284, 10, -4 },
{ -38284, 10, -4 },
{ -2084, 10, -4 },
{ -911, 10, -3 },
{ -2208, 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 },
{ 2916, 10, -4 },
{ -13034, 10, -4 },
{ -13034, 10, -4 },
{ -20184, 10, -4 },
{ -20184, 10, -4 },
{ 2085, 10, -4 },
{ -184, 10, -4 },
{ -8654, 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,
9,
9,
15,
16,
18,
19
},
aid2 {
4,
10,
8,
10,
8,
7,
15,
16,
18,
19,
20,
20
}
}
}
}
}
},
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 { 284, 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 6
},
{
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 '00000371E07B00004000000000000000000000000001600000003000
0000000000000001C000001C04104000000E28C15B04331086C81000A4022262240082D0092000
A809888038048888282280D9118420086090028888071080800E00000000000000000000000000
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 "2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1-phenyl-et
hanamine"
},
{
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 "2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1-phenyleth
anamine"
},
{
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 "2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-eth
yl-1-phenylethanamine"
},
{
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 "2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1-phenyleth
anamine"
},
{
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 "2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1-phenyl-et
hanamine"
},
{
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-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-phenyl-ethyl]-et
hyl-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/C16H23N3S/c1-5-17-13(12-9-7-6-8-10-12)11-14-18-15
(19-20-14)16(2,3)4/h6-10,13,17H,5,11H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ODTSZUOUFXGYBM-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 { 42, 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 "289.16126892"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H23N3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "289.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(CC1=NC(=NS1)C(C)(C)C)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 "CCNC(CC1=NC(=NS1)C(C)(C)C)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 { 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 "289.16126892"
}
},
count {
heavy-atom 20,
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
}
}
}