PC-Compounds ::= {
{
id {
id cid 66878710
},
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
},
element {
s,
f,
n,
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,
3,
3,
3,
4,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
9,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20
},
aid2 {
6,
10,
21,
7,
9,
10,
8,
12,
28,
10,
14,
14,
8,
22,
23,
24,
25,
11,
26,
27,
31,
32,
33,
16,
29,
30,
14,
15,
34,
35,
17,
18,
36,
37,
38,
19,
39,
20,
40,
21,
41,
21,
42
},
order {
single,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 53147, 10, -4 },
{ 2866, 10, -3 },
{ 52215, 10, -4 },
{ 76172, 10, -4 },
{ 38366, 10, -4 },
{ 46456, 10, -4 },
{ 6216, 10, -3 },
{ 66227, 10, -4 },
{ 46337, 10, -4 },
{ 48147, 10, -4 },
{ 50404, 10, -4 },
{ 8024, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 90185, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 61727, 10, -4 },
{ 68176, 10, -4 },
{ 6666, 10, -3 },
{ 60211, 10, -4 },
{ 41197, 10, -4 },
{ 4203, 10, -3 },
{ 79817, 10, -4 },
{ 80672, 10, -4 },
{ 74224, 10, -4 },
{ 56068, 10, -4 },
{ 52926, 10, -4 },
{ 4474, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 90833, 10, -4 },
{ 96351, 10, -4 },
{ 89537, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 }
},
y {
{ 4581, 10, -4 },
{ -43783, 10, -4 },
{ 22376, 10, -4 },
{ 33602, 10, -4 },
{ 11162, 10, -4 },
{ -2851, 10, -4 },
{ 23422, 10, -4 },
{ 32557, 10, -4 },
{ 30467, 10, -4 },
{ 13241, 10, -4 },
{ 39602, 10, -4 },
{ 42738, 10, -4 },
{ -3783, 10, -4 },
{ 1217, 10, -4 },
{ -13783, 10, -4 },
{ 43783, 10, -4 },
{ -18783, 10, -4 },
{ -18783, 10, -4 },
{ -28783, 10, -4 },
{ -28783, 10, -4 },
{ -33783, 10, -4 },
{ 17237, 10, -4 },
{ 21922, 10, -4 },
{ 38742, 10, -4 },
{ 34057, 10, -4 },
{ 33934, 10, -4 },
{ 26007, 10, -4 },
{ 28587, 10, -4 },
{ 48923, 10, -4 },
{ 44238, 10, -4 },
{ 3708, 10, -3 },
{ 45266, 10, -4 },
{ 42124, 10, -4 },
{ 2043, 10, -4 },
{ -486, 10, -3 },
{ 37617, 10, -4 },
{ 44431, 10, -4 },
{ 49949, 10, -4 },
{ -15683, 10, -4 },
{ -15683, 10, -4 },
{ -31883, 10, -4 },
{ -31883, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
5,
6,
15,
15,
17,
18,
19,
20
},
aid2 {
6,
10,
10,
14,
14,
17,
18,
19,
20,
21,
21
}
}
}
}
}
},
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 { 287, 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 6
},
{
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 '00000371E07381004000000000000000000000000001600000003000
0000000000000001C000001D04104000000C00C11B0C331087C81000A4022262240002D0092000
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,N'-diethyl-N
'-[3-[(4-fluorophenyl)methyl]-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 "2021.05.07"
},
value sval "N,N'-diethyl-N
'-[3-[(4-fluorophenyl)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 "2021.05.07"
},
value sval "N,N'-diethyl-N'-[3-[(4-fluo
rophenyl)methyl]-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 "2021.05.07"
},
value sval "N,N'-diethyl-N
'-[3-[(4-fluorophenyl)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 "2021.05.07"
},
value sval "N,N'-diethyl-N
'-[3-[(4-fluorophenyl)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 "2021.05.07"
},
value sval "ethyl-[2-(ethylamino)ethyl]-[3-(4-fluorobenzyl)-1,2,4-thia
diazol-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/C15H21FN4S/c1-3-17-9-10-20(4-2)15-18-14(19-21-15)
11-12-5-7-13(16)8-6-12/h5-8,17H,3-4,9-11H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZUNVAKNQGMNUMD-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 { 36, 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 "308.14709602"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H21FN4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "308.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNCCN(CC)C1=NC(=NS1)CC2=CC=C(C=C2)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNCCN(CC)C1=NC(=NS1)CC2=CC=C(C=C2)F"
},
{
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 "308.14709602"
}
},
count {
heavy-atom 21,
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
}
}
}