PC-Compounds ::= {
{
id {
id cid 56642961
},
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,
57,
58,
59,
60
},
element {
cl,
cl,
o,
o,
n,
n,
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,
h,
h,
h,
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,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
9,
10,
10,
10,
11,
12,
13,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
22,
22,
23,
24,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33
},
aid2 {
34,
60,
25,
11,
12,
15,
16,
19,
17,
18,
20,
8,
21,
24,
9,
23,
14,
25,
50,
24,
26,
26,
51,
52,
27,
17,
35,
36,
18,
37,
38,
39,
40,
41,
42,
21,
43,
44,
22,
45,
46,
23,
47,
48,
49,
25,
26,
28,
29,
30,
31,
53,
54,
55,
32,
56,
33,
57,
34,
58,
34,
59
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 14,
ltop -1,
lbottom 10,
right 27,
rtop 28,
rbottom 29,
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,
57,
58,
59,
60
},
conformers {
{
x {
{ 2463, 10, -4 },
{ 4603, 10, -3 },
{ 58573, 10, -4 },
{ 99981, 10, -4 },
{ 77119, 10, -4 },
{ 77119, 10, -4 },
{ 76187, 10, -4 },
{ 68755, 10, -4 },
{ 60095, 10, -4 },
{ 45701, 10, -4 },
{ 90036, 10, -4 },
{ 10206, 10, -3 },
{ 92354, 10, -4 },
{ 3901, 10, -3 },
{ 8578, 10, -3 },
{ 68459, 10, -4 },
{ 8578, 10, -3 },
{ 68459, 10, -4 },
{ 77119, 10, -4 },
{ 77119, 10, -4 },
{ 72119, 10, -4 },
{ 8578, 10, -3 },
{ 62174, 10, -4 },
{ 85969, 10, -4 },
{ 55483, 10, -4 },
{ 934, 10, -2 },
{ 29229, 10, -4 },
{ 22537, 10, -4 },
{ 26138, 10, -4 },
{ 25628, 10, -4 },
{ 12756, 10, -4 },
{ 18936, 10, -4 },
{ 6065, 10, -4 },
{ 9155, 10, -4 },
{ 879, 10, -2 },
{ 91885, 10, -4 },
{ 62353, 10, -4 },
{ 66339, 10, -4 },
{ 91885, 10, -4 },
{ 879, 10, -2 },
{ 66339, 10, -4 },
{ 62353, 10, -4 },
{ 81105, 10, -4 },
{ 71131, 10, -4 },
{ 74999, 10, -4 },
{ 71014, 10, -4 },
{ 8888, 10, -3 },
{ 91149, 10, -4 },
{ 8268, 10, -3 },
{ 43786, 10, -4 },
{ 9737, 10, -3 },
{ 8669, 10, -3 },
{ 20242, 10, -4 },
{ 24222, 10, -4 },
{ 32035, 10, -4 },
{ 31692, 10, -4 },
{ 1084, 10, -3 },
{ 20852, 10, -4 },
{ 0, 10, 0 },
{ 5603, 10, -3 }
},
y {
{ 59735, 10, -4 },
{ 99379, 10, -4 },
{ 36246, 10, -4 },
{ 1045, 10, -4 },
{ 3901, 10, -3 },
{ 5901, 10, -3 },
{ 11214, 10, -4 },
{ 4523, 10, -4 },
{ 9523, 10, -4 },
{ 24657, 10, -4 },
{ 0, 10, 0 },
{ 10826, 10, -4 },
{ 25772, 10, -4 },
{ 32088, 10, -4 },
{ 4401, 10, -3 },
{ 4401, 10, -3 },
{ 5401, 10, -3 },
{ 5401, 10, -3 },
{ 2901, 10, -3 },
{ 6901, 10, -3 },
{ 2035, 10, -3 },
{ 7401, 10, -3 },
{ 19305, 10, -4 },
{ 9135, 10, -4 },
{ 26736, 10, -4 },
{ 15826, 10, -4 },
{ 30009, 10, -4 },
{ 3744, 10, -3 },
{ 20498, 10, -4 },
{ 46951, 10, -4 },
{ 35361, 10, -4 },
{ 54382, 10, -4 },
{ 42793, 10, -4 },
{ 52303, 10, -4 },
{ 38184, 10, -4 },
{ 45086, 10, -4 },
{ 45086, 10, -4 },
{ 38184, 10, -4 },
{ 52933, 10, -4 },
{ 59836, 10, -4 },
{ 59836, 10, -4 },
{ 52933, 10, -4 },
{ 2426, 10, -3 },
{ 30615, 10, -4 },
{ 74836, 10, -4 },
{ 67933, 10, -4 },
{ 68641, 10, -4 },
{ 7711, 10, -3 },
{ 79379, 10, -4 },
{ 1876, 10, -3 },
{ 29416, 10, -4 },
{ 28293, 10, -4 },
{ 22414, 10, -4 },
{ 14602, 10, -4 },
{ 18583, 10, -4 },
{ 4824, 10, -3 },
{ 29465, 10, -4 },
{ 60279, 10, -4 },
{ 41504, 10, -4 },
{ 99379, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
7,
7,
8,
9,
11,
12,
21,
24,
28,
28,
30,
31,
32,
33
},
aid2 {
11,
12,
8,
21,
9,
23,
24,
26,
23,
26,
30,
31,
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 { 684, 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 10
},
{
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 3
},
{
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 '00000371E07BF000060000000000000000000000000162C000003C40
0000000000000001F000001E021C0000000C0AC19E2433B0937A0000AB03277276009204242715
003F9801B856DA8860FAC1DB10942188608882C889670480800E04000000000000000800000000
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 "1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-chlorophenyl)
ethylideneamino]-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4-carboxamide;hydro
chloride"
},
{
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)-N-[(E)-1-(4-chlorophenyl)
ethylideneamino]-5-[(4-ethyl-1-piperazinyl)methyl]-4-triazolecarboxamide;hydro
chloride"
},
{
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)-N-[(E)-1-(4
-chlorophenyl)ethylideneamino]-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4-car
boxamide;hydrochloride"
},
{
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)-N-[(E)-1-(4-chlorophenyl)
ethylideneamino]-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4-carboxamide;hydro
chloride"
},
{
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)-N-[(E)-1-(4-chlorophenyl
)ethylideneamino]-5-[(4-ethylpiperazin-1-yl)methyl]-1,2,3-triazole-4-carboxami
de;hydrochloride"
},
{
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)-N-[(E)-1-(4-chlorophenyl)ethyliden
eamino]-5-[(4-ethylpiperazino)methyl]triazole-4-carboxamide;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H25ClN10O2.ClH/c1-3-29-8-10-30(11-9-29)12-16-1
7(24-28-31(16)19-18(22)26-33-27-19)20(32)25-23-13(2)14-4-6-15(21)7-5-14;/h4-7H
,3,8-12H2,1-2H3,(H2,22,26)(H,25,32);1H/b23-13+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KURHBXKQOTVCNT-PUZWSPMBSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "508.1617255"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H26Cl2N10O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "509.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1CCN(CC1)CC2=C(N=NN2C3=NON=C3N)C(=O)NN=C(C)C4=CC=C(C=C4
)Cl.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1CCN(CC1)CC2=C(N=NN2C3=NON=C3N)C(=O)N/N=C(\C)/C4=CC=C(C
=C4)Cl.Cl"
},
{
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 { 144, 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 "508.1617255"
}
},
count {
heavy-atom 34,
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 2,
tautomers -1
}
}
}