PC-Compounds ::= {
{
id {
id cid 46500332
},
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,
54,
55,
56
},
element {
f,
o,
o,
o,
o,
n,
n,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
8,
9,
9,
9,
10,
11,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
17,
17,
17,
18,
20,
20,
21,
21,
21,
22,
22,
22,
23,
24,
24,
26,
27,
27,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
35,
35,
35
},
aid2 {
34,
20,
21,
23,
35,
10,
12,
19,
7,
14,
18,
8,
16,
11,
19,
46,
18,
29,
25,
25,
52,
53,
15,
16,
17,
36,
37,
19,
38,
39,
40,
25,
23,
27,
24,
41,
42,
26,
28,
29,
26,
30,
31,
43,
28,
44,
45,
47,
32,
48,
33,
49,
34,
50,
34,
51,
54,
55,
56
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 11,
ltop -1,
lbottom 9,
right 29,
rtop 22,
rbottom 47,
parity same,
type planar
}
},
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,
54,
55,
56
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 87269, 10, -4 },
{ 71962, 10, -4 },
{ 68301, 10, -4 },
{ 58301, 10, -4 },
{ 55211, 10, -4 },
{ 54641, 10, -4 },
{ 84179, 10, -4 },
{ 54641, 10, -4 },
{ 79179, 10, -4 },
{ 61578, 10, -4 },
{ 71391, 10, -4 },
{ 80902, 10, -4 },
{ 63301, 10, -4 },
{ 82981, 10, -4 },
{ 74179, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 71089, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 87098, 10, -4 },
{ 81765, 10, -4 },
{ 76917, 10, -4 },
{ 8427, 10, -3 },
{ 89046, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 49272, 10, -4 },
{ 40611, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 60289, 10, -4 },
{ 56971, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ -78572, 10, -4 },
{ -33572, 10, -4 },
{ -23572, 10, -4 },
{ 69417, 10, -4 },
{ 21428, 10, -4 },
{ 51816, 10, -4 },
{ 51816, 10, -4 },
{ 42306, 10, -4 },
{ 21428, 10, -4 },
{ 59907, 10, -4 },
{ 11428, 10, -4 },
{ 75295, 10, -4 },
{ 72507, 10, -4 },
{ 42306, 10, -4 },
{ 39216, 10, -4 },
{ 36428, 10, -4 },
{ 29434, 10, -4 },
{ 59907, 10, -4 },
{ 26428, 10, -4 },
{ -23572, 10, -4 },
{ -38572, 10, -4 },
{ -3572, 10, -4 },
{ -18572, 10, -4 },
{ -48572, 10, -4 },
{ 69417, 10, -4 },
{ -8572, 10, -4 },
{ -18572, 10, -4 },
{ -8572, 10, -4 },
{ 6428, 10, -4 },
{ -53572, 10, -4 },
{ -53572, 10, -4 },
{ -63572, 10, -4 },
{ -63572, 10, -4 },
{ -68572, 10, -4 },
{ -18572, 10, -4 },
{ 39432, 10, -4 },
{ 45355, 10, -4 },
{ 28145, 10, -4 },
{ 2337, 10, -3 },
{ 30723, 10, -4 },
{ -39648, 10, -4 },
{ -32746, 10, -4 },
{ -5472, 10, -4 },
{ -21672, 10, -4 },
{ -5472, 10, -4 },
{ 24528, 10, -4 },
{ 9528, 10, -4 },
{ -50472, 10, -4 },
{ -50472, 10, -4 },
{ -66672, 10, -4 },
{ -66672, 10, -4 },
{ 78572, 10, -4 },
{ 68359, 10, -4 },
{ -13203, 10, -4 },
{ -15472, 10, -4 },
{ -23941, 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
},
aid1 {
4,
4,
6,
6,
7,
8,
10,
12,
14,
18,
20,
20,
22,
22,
23,
24,
24,
27,
30,
31,
32,
33
},
aid2 {
10,
12,
7,
14,
8,
16,
18,
25,
16,
25,
23,
27,
26,
28,
26,
30,
31,
28,
32,
33,
34,
34
}
}
}
}
}
},
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 { 713, 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 11
},
{
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 2
},
{
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 9
},
{
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 '00000371E07BF900000000000000000000000000000162C000003060
0000000000000001F400001F001C0000000C0CE19E0E33B6927A0400AB0337737600920C242730
003F9801B6DCDA8D66FAC4F91A9639A2E4C893CAE96798C0300E20000100000040004000020000
008000000000000000'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 "1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(E)-[4-[(4-flu
orophenyl)methoxy]-3-methoxy-phenyl]methyleneamino]triazole-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 "1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(E)-[4-[(4-flu
orophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-triazolecarboxamide"
},
{
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 "1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]triazole-4-c
arboxamide"
},
{
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 "1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(E)-[4-[(4-flu
orophenyl)methoxy]-3-methoxyphenyl]methylideneamino]triazole-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 "1-(4-azanyl-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(E)-[4-[(4-fl
uorophenyl)methoxy]-3-methoxy-phenyl]methylideneamino]-1,2,3-triazole-4-carbox
amide"
},
{
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 "1-(4-aminofurazan-3-yl)-5-ethyl-N-[(E)-[4-(4-fluorobenzyl)
oxy-3-methoxy-benzylidene]amino]triazole-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/C22H21FN8O4/c1-3-16-19(26-30-31(16)21-20(24)28-35
-29-21)22(32)27-25-11-14-6-9-17(18(10-14)33-2)34-12-13-4-7-15(23)8-5-13/h4-11H
,3,12H2,1-2H3,(H2,24,28)(H,27,32)/b25-11+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "STBUHZYXEMKYAM-OPEKNORGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 28, 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 "480.16697934"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H21FN8O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "480.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=C(N=NN1C2=NON=C2N)C(=O)NN=CC3=CC(=C(C=C3)OCC4=CC=C(C=
C4)F)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=C(N=NN1C2=NON=C2N)C(=O)N/N=C/C3=CC(=C(C=C3)OCC4=CC=C(
C=C4)F)OC"
},
{
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 { 156, 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 "480.16697934"
}
},
count {
heavy-atom 35,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}