PC-Compounds ::= {
{
id {
id cid 56642904
},
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
11,
11,
11,
12,
13,
14,
14,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
23,
23,
23,
24,
25,
28,
28,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
34,
34
},
aid2 {
33,
35,
60,
26,
12,
13,
16,
17,
20,
18,
19,
21,
9,
22,
25,
10,
24,
15,
26,
51,
25,
27,
27,
52,
53,
28,
18,
36,
37,
19,
38,
39,
40,
41,
42,
43,
22,
44,
45,
23,
46,
47,
24,
48,
49,
50,
26,
27,
29,
30,
31,
32,
54,
55,
56,
33,
57,
34,
58,
35,
35,
59
},
order {
single,
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
}
},
stereo {
planar {
left 15,
ltop -1,
lbottom 11,
right 28,
rtop 29,
rbottom 30,
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 {
{ 3, 10, 0 },
{ 4732, 10, -3 },
{ 0, 10, 0 },
{ 73301, 10, -4 },
{ 77267, 10, -4 },
{ 92023, 10, -4 },
{ 111586, 10, -4 },
{ 69641, 10, -4 },
{ 59641, 10, -4 },
{ 56551, 10, -4 },
{ 55981, 10, -4 },
{ 79347, 10, -4 },
{ 67322, 10, -4 },
{ 53473, 10, -4 },
{ 55981, 10, -4 },
{ 95113, 10, -4 },
{ 98714, 10, -4 },
{ 104895, 10, -4 },
{ 108496, 10, -4 },
{ 82242, 10, -4 },
{ 121368, 10, -4 },
{ 72731, 10, -4 },
{ 128059, 10, -4 },
{ 64641, 10, -4 },
{ 70686, 10, -4 },
{ 64641, 10, -4 },
{ 63255, 10, -4 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 3866, 10, -3 },
{ 55981, 10, -4 },
{ 3866, 10, -3 },
{ 55981, 10, -4 },
{ 4732, 10, -3 },
{ 94897, 10, -4 },
{ 88974, 10, -4 },
{ 93457, 10, -4 },
{ 101037, 10, -4 },
{ 110153, 10, -4 },
{ 102572, 10, -4 },
{ 108712, 10, -4 },
{ 114636, 10, -4 },
{ 78425, 10, -4 },
{ 82566, 10, -4 },
{ 126626, 10, -4 },
{ 119045, 10, -4 },
{ 123451, 10, -4 },
{ 132208, 10, -4 },
{ 132666, 10, -4 },
{ 50611, 10, -4 },
{ 49325, 10, -4 },
{ 51558, 10, -4 },
{ 4176, 10, -3 },
{ 33291, 10, -4 },
{ 3556, 10, -3 },
{ 33291, 10, -4 },
{ 6135, 10, -3 },
{ 6135, 10, -3 },
{ 1, 10, 0 }
},
y {
{ 1, 10, 0 },
{ 0, 10, 0 },
{ 5308, 10, -3 },
{ 55, 10, -1 },
{ 110115, 10, -4 },
{ 74867, 10, -4 },
{ 79025, 10, -4 },
{ 85388, 10, -4 },
{ 85388, 10, -4 },
{ 75878, 10, -4 },
{ 55, 10, -1 },
{ 100334, 10, -4 },
{ 11116, 10, -3 },
{ 99946, 10, -4 },
{ 45, 10, -1 },
{ 84377, 10, -4 },
{ 67435, 10, -4 },
{ 86456, 10, -4 },
{ 69514, 10, -4 },
{ 72788, 10, -4 },
{ 81104, 10, -4 },
{ 75878, 10, -4 },
{ 73673, 10, -4 },
{ 7, 10, 0 },
{ 95334, 10, -4 },
{ 6, 10, 0 },
{ 102025, 10, -4 },
{ 4, 10, 0 },
{ 3, 10, 0 },
{ 45, 10, -1 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 90574, 10, -4 },
{ 8524, 10, -3 },
{ 6415, 10, -3 },
{ 61687, 10, -4 },
{ 89742, 10, -4 },
{ 92205, 10, -4 },
{ 63318, 10, -4 },
{ 68652, 10, -4 },
{ 67902, 10, -4 },
{ 78979, 10, -4 },
{ 8439, 10, -3 },
{ 86853, 10, -4 },
{ 69524, 10, -4 },
{ 69065, 10, -4 },
{ 77821, 10, -4 },
{ 581, 10, -2 },
{ 104553, 10, -4 },
{ 94049, 10, -4 },
{ 50369, 10, -4 },
{ 481, 10, -2 },
{ 39631, 10, -4 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 119, 10, -2 },
{ 5308, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
8,
8,
9,
10,
12,
13,
22,
25,
29,
29,
31,
32,
33,
34
},
aid2 {
12,
13,
9,
22,
10,
24,
25,
27,
24,
27,
31,
32,
33,
34,
35,
35
}
}
}
}
}
},
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 { 726, 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
003F9A41B856DA8860FAC1DB10942188608882C889670480800E04000020000000040800004000
000008000000000000'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-(3,4-dichlorophe
nyl)ethylideneamino]-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4-carboxamide;h
ydrochloride"
},
{
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-(3,4-dichlorophe
nyl)ethylideneamino]-5-[(4-ethyl-1-piperazinyl)methyl]-4-triazolecarboxamide;h
ydrochloride"
},
{
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-(3
,4-dichlorophenyl)ethylideneamino]-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4
-carboxamide;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-(3,4-dichlorophe
nyl)ethylideneamino]-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4-carboxamide;h
ydrochloride"
},
{
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-(3,4-dichloroph
enyl)ethylideneamino]-5-[(4-ethylpiperazin-1-yl)methyl]-1,2,3-triazole-4-carbo
xamide;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-(3,4-dichlorophenyl)ethyl
ideneamino]-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/C20H24Cl2N10O2.ClH/c1-3-30-6-8-31(9-7-30)11-16-17
(25-29-32(16)19-18(23)27-34-28-19)20(33)26-24-12(2)13-4-5-14(21)15(22)10-13;/h
4-5,10H,3,6-9,11H2,1-2H3,(H2,23,27)(H,26,33);1H/b24-12+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JGHGMWGMLJJOLJ-DFVQGABXSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "542.122753"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H25Cl3N10O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "543.8"
},
{
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=C
4)Cl)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.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 "542.122753"
}
},
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 2,
tautomers -1
}
}
}