PC-Compounds ::= {
{
id {
id cid 647700
},
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,
49,
50,
51,
52,
53
},
element {
s,
f,
o,
o,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
8,
9,
9,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
34
},
aid2 {
18,
32,
33,
23,
32,
15,
11,
13,
15,
7,
14,
16,
8,
17,
10,
23,
32,
12,
35,
36,
19,
20,
21,
22,
17,
24,
18,
23,
37,
38,
25,
39,
40,
26,
41,
27,
42,
29,
43,
30,
44,
28,
45,
31,
46,
33,
47,
33,
48,
31,
49,
34,
50,
34,
51,
52,
53
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
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,
49,
50,
51,
52,
53
},
conformers {
{
x {
{ 80405, 10, -4 },
{ 14885, 10, -3 },
{ 63758, 10, -4 },
{ 93813, 10, -4 },
{ 106665, 10, -4 },
{ 46783, 10, -4 },
{ 52619, 10, -4 },
{ 46783, 10, -4 },
{ 67094, 10, -4 },
{ 75763, 10, -4 },
{ 109739, 10, -4 },
{ 119517, 10, -4 },
{ 113369, 10, -4 },
{ 3732, 10, -3 },
{ 96887, 10, -4 },
{ 49889, 10, -4 },
{ 3732, 10, -3 },
{ 90183, 10, -4 },
{ 12259, 10, -3 },
{ 126221, 10, -4 },
{ 110295, 10, -4 },
{ 123147, 10, -4 },
{ 59674, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 132368, 10, -4 },
{ 135999, 10, -4 },
{ 2, 10, 0 },
{ 117, 10, -1 },
{ 129851, 10, -4 },
{ 2, 10, 0 },
{ 73701, 10, -4 },
{ 139072, 10, -4 },
{ 126777, 10, -4 },
{ 103598, 10, -4 },
{ 109512, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 8785, 10, -3 },
{ 95435, 10, -4 },
{ 118434, 10, -4 },
{ 124315, 10, -4 },
{ 104233, 10, -4 },
{ 125053, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 134274, 10, -4 },
{ 140155, 10, -4 },
{ 14631, 10, -4 },
{ 115094, 10, -4 },
{ 135913, 10, -4 },
{ 14631, 10, -4 },
{ 130934, 10, -4 }
},
y {
{ 8759, 10, -4 },
{ -5914, 10, -4 },
{ 2401, 10, -4 },
{ 23598, 10, -4 },
{ 11986, 10, -4 },
{ -18295, 10, -4 },
{ -26342, 10, -4 },
{ -34389, 10, -4 },
{ -13431, 10, -4 },
{ -8446, 10, -4 },
{ 247, 10, -3 },
{ 374, 10, -4 },
{ 19406, 10, -4 },
{ -21342, 10, -4 },
{ 14082, 10, -4 },
{ -8789, 10, -4 },
{ -31342, 10, -4 },
{ 6662, 10, -4 },
{ -9142, 10, -4 },
{ 7794, 10, -4 },
{ 28922, 10, -4 },
{ 1731, 10, -3 },
{ -6727, 10, -4 },
{ -16342, 10, -4 },
{ -36342, 10, -4 },
{ -11238, 10, -4 },
{ 5698, 10, -4 },
{ -21342, 10, -4 },
{ 36342, 10, -4 },
{ 2473, 10, -3 },
{ -31342, 10, -4 },
{ 1339, 10, -4 },
{ -3818, 10, -4 },
{ 34246, 10, -4 },
{ 1618, 10, -4 },
{ -3725, 10, -4 },
{ -2593, 10, -4 },
{ -7916, 10, -4 },
{ 918, 10, -4 },
{ 3368, 10, -4 },
{ -13742, 10, -4 },
{ 13694, 10, -4 },
{ 30222, 10, -4 },
{ 1141, 10, -3 },
{ -10142, 10, -4 },
{ -42542, 10, -4 },
{ -17137, 10, -4 },
{ 10298, 10, -4 },
{ -18242, 10, -4 },
{ 42242, 10, -4 },
{ 2343, 10, -3 },
{ -34442, 10, -4 },
{ 38846, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
6,
6,
7,
8,
9,
9,
10,
12,
12,
13,
13,
14,
14,
17,
19,
20,
21,
22,
24,
25,
26,
27,
28,
29,
30
},
aid2 {
23,
32,
7,
14,
8,
17,
10,
23,
32,
19,
20,
21,
22,
17,
24,
25,
26,
27,
29,
30,
28,
31,
33,
33,
31,
34,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 663, 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 "2021.10.14"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07BB100400000000000000000000000000162C000003060
C000000000005801FC00001F04080000000C08C5DE0CB0C0B3080448AA03257254009204046992
101AD820B874980A60A2C091B19D2008608E00D8C8071080000E00000000000000200000000000
000040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[[5-(benzotriazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfa
nyl]-N-[(4-fluorophenyl)methyl]-N-phenyl-acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[[5-(1-benzotriazolylmethyl)-1,3,4-oxadiazol-2-yl]thio]-
N-[(4-fluorophenyl)methyl]-N-phenylacetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[[5-(benzotriazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfa
nyl]-N-[(4-fluorophenyl)methyl]-N-phenylacetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[[5-(benzotriazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfa
nyl]-N-[(4-fluorophenyl)methyl]-N-phenylacetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[[5-(benzotriazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfa
nyl]-N-[(4-fluorophenyl)methyl]-N-phenyl-ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[[5-(benzotriazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]thio]
-N-(4-fluorobenzyl)-N-phenyl-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H19FN6O2S/c25-18-12-10-17(11-13-18)14-30(19-6-
2-1-3-7-19)23(32)16-34-24-28-27-22(33-24)15-31-21-9-5-4-8-20(21)26-29-31/h1-13
H,14-16H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LZMWKHMCXZOKLD-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 41, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "474.12742321"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H19FN6O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "474.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)N(CC2=CC=C(C=C2)F)C(=O)CSC3=NN=C(O3)CN4C5=CC=
CC=C5N=N4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)N(CC2=CC=C(C=C2)F)C(=O)CSC3=NN=C(O3)CN4C5=CC=
CC=C5N=N4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 115, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "474.12742321"
}
},
count {
heavy-atom 34,
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
}
}
}