PC-Compounds ::= {
{
id {
id cid 647682
},
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,
f,
o,
o,
o,
n,
n,
n,
n,
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,
6,
6,
6,
7,
7,
7,
8,
8,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
15,
17,
18,
18,
19,
19,
20,
21,
21,
21,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28
},
aid2 {
9,
22,
29,
15,
19,
14,
16,
10,
13,
14,
16,
21,
37,
9,
17,
11,
12,
30,
12,
31,
32,
33,
34,
15,
16,
35,
17,
18,
22,
20,
36,
20,
24,
38,
23,
39,
40,
41,
25,
26,
42,
43,
44,
27,
45,
28,
46,
29,
47,
29,
48
},
order {
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 6,
top 15,
bottom 16,
below 35,
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,
44,
45,
46,
47,
48
},
conformers {
{
x {
{ 3232, 10, -3 },
{ 2866, 10, -3 },
{ 63776, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45411, 10, -4 },
{ 4232, 10, -3 },
{ 54641, 10, -4 },
{ 59641, 10, -4 },
{ 64641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 55686, 10, -4 },
{ 70468, 10, -4 },
{ 65468, 10, -4 },
{ 2866, 10, -3 },
{ 2923, 10, -3 },
{ 2866, 10, -3 },
{ 80413, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 56246, 10, -4 },
{ 6439, 10, -3 },
{ 54892, 10, -4 },
{ 65718, 10, -4 },
{ 70467, 10, -4 },
{ 5135, 10, -3 },
{ 51079, 10, -4 },
{ 4269, 10, -3 },
{ 6799, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 23334, 10, -4 },
{ 81061, 10, -4 },
{ 86579, 10, -4 },
{ 79765, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 }
},
y {
{ 50194, 10, -4 },
{ -50194, 10, -4 },
{ 8873, 10, -4 },
{ 19806, 10, -4 },
{ 9806, 10, -4 },
{ 19806, 10, -4 },
{ -5194, 10, -4 },
{ 40684, 10, -4 },
{ 50194, 10, -4 },
{ 24806, 10, -4 },
{ 33466, 10, -4 },
{ 24806, 10, -4 },
{ 9806, 10, -4 },
{ 24806, 10, -4 },
{ 4806, 10, -4 },
{ 4806, 10, -4 },
{ 34806, 10, -4 },
{ -5139, 10, -4 },
{ 1442, 10, -4 },
{ -7219, 10, -4 },
{ -10194, 10, -4 },
{ 40684, 10, -4 },
{ -20194, 10, -4 },
{ 2487, 10, -4 },
{ -25194, 10, -4 },
{ -25194, 10, -4 },
{ -35194, 10, -4 },
{ -35194, 10, -4 },
{ -40194, 10, -4 },
{ 18817, 10, -4 },
{ 37451, 10, -4 },
{ 37451, 10, -4 },
{ 187, 10, -2 },
{ 26926, 10, -4 },
{ 12906, 10, -4 },
{ -9288, 10, -4 },
{ -8294, 10, -4 },
{ -12882, 10, -4 },
{ -4368, 10, -4 },
{ -11271, 10, -4 },
{ 38768, 10, -4 },
{ -3679, 10, -4 },
{ 3135, 10, -4 },
{ 8653, 10, -4 },
{ -22094, 10, -4 },
{ -22094, 10, -4 },
{ -38294, 10, -4 },
{ -38294, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
3,
3,
8,
8,
13,
15,
17,
18,
19,
23,
23,
25,
26,
27,
28
},
aid2 {
9,
22,
15,
19,
9,
17,
16,
18,
22,
20,
20,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
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 { 6, 10, 2 }
},
{
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 7
},
{
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 7
},
{
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 '00000371E07BB1004000000000000000000018000001624000003000
0000000000000001F000001F04184000000C2CC5DE0CB28593C00440AE03A5725000822C102622
001888959E2CC80E663E8CB53B973928E6F61198A98798D9039E00000000000000000000000000
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-cyclopropyl-N-[2-[(4-fluorophenyl)methylamino]-1-(5-meth
yl-2-furyl)-2-oxo-ethyl]thiadiazole-4-carboxamide"
},
{
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-cyclopropyl-N-[2-[(4-fluorophenyl)methylamino]-1-(5-meth
yl-2-furanyl)-2-oxoethyl]-4-thiadiazolecarboxamide"
},
{
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-cyclopropyl-N-[2-[(4-fluorophenyl)methylam
ino]-1-(5-methylfuran-2-yl)-2-oxoethyl]thiadiazole-4-carboxamide"
},
{
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-cyclopropyl-N-[2-[(4-fluorophenyl)methylamino]-1-(5-meth
ylfuran-2-yl)-2-oxoethyl]thiadiazole-4-carboxamide"
},
{
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-cyclopropyl-N-[2-[(4-fluorophenyl)methylamino]-1-(5-meth
ylfuran-2-yl)-2-oxidanylidene-ethyl]-1,2,3-thiadiazole-4-carboxamide"
},
{
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 "N-cyclopropyl-N-[2-[(4-fluorobenzyl)amino]-2-keto-1-(5-met
hyl-2-furyl)ethyl]thiadiazole-4-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H19FN4O3S/c1-12-2-9-17(28-12)18(19(26)22-10-13
-3-5-14(21)6-4-13)25(15-7-8-15)20(27)16-11-29-24-23-16/h2-6,9,11,15,18H,7-8,10
H2,1H3,(H,22,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VJBIGPZFKNZMHK-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 { 29, 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 "414.11618982"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H19FN4O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "414.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(O1)C(C(=O)NCC2=CC=C(C=C2)F)N(C3CC3)C(=O)C4=CSN=N4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(O1)C(C(=O)NCC2=CC=C(C=C2)F)N(C3CC3)C(=O)C4=CSN=N4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 117, 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 "414.11618982"
}
},
count {
heavy-atom 29,
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
}
}
}