PC-Compounds ::= {
{
id {
id cid 5832259
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value -1
},
{
aid 4,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
23,
25
},
aid2 {
4,
4,
14,
15,
17,
18,
6,
23,
24,
42,
9,
24,
25,
10,
24,
44,
45,
25,
12,
13,
16,
26,
14,
27,
28,
15,
29,
30,
31,
32,
33,
34,
35,
36,
37,
18,
19,
20,
21,
38,
22,
39,
22,
40,
23,
41,
43
},
order {
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 5,
ltop -1,
lbottom 6,
right 23,
rtop 41,
rbottom 22,
parity opposite,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 81097, 10, -4 },
{ 73007, 10, -4 },
{ 83176, 10, -4 },
{ 82788, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 87788, 10, -4 },
{ 5135, 10, -3 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 52181, 10, -4 },
{ 45981, 10, -4 },
{ 39781, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 40611, 10, -4 },
{ 63301, 10, -4 },
{ 93954, 10, -4 },
{ 89073, 10, -4 },
{ 78569, 10, -4 }
},
y {
{ -1488, 10, -4 },
{ 13512, 10, -4 },
{ 13512, 10, -4 },
{ 3512, 10, -4 },
{ -31488, 10, -4 },
{ -26488, 10, -4 },
{ -2742, 10, -3 },
{ -41433, 10, -4 },
{ -17639, 10, -4 },
{ -43512, 10, -4 },
{ 33512, 10, -4 },
{ 28512, 10, -4 },
{ 28512, 10, -4 },
{ 18512, 10, -4 },
{ 18512, 10, -4 },
{ 43512, 10, -4 },
{ 3512, 10, -4 },
{ -1488, 10, -4 },
{ -1488, 10, -4 },
{ -11488, 10, -4 },
{ -11488, 10, -4 },
{ -16488, 10, -4 },
{ -26488, 10, -4 },
{ -31488, 10, -4 },
{ -34852, 10, -4 },
{ 36612, 10, -4 },
{ 27436, 10, -4 },
{ 34338, 10, -4 },
{ 34338, 10, -4 },
{ 27436, 10, -4 },
{ 12686, 10, -4 },
{ 19589, 10, -4 },
{ 19589, 10, -4 },
{ 12686, 10, -4 },
{ 43512, 10, -4 },
{ 49712, 10, -4 },
{ 43512, 10, -4 },
{ 1612, 10, -4 },
{ -14588, 10, -4 },
{ -14588, 10, -4 },
{ -29588, 10, -4 },
{ -20288, 10, -4 },
{ -34204, 10, -4 },
{ -15723, 10, -4 },
{ -1349, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
10,
17,
17,
18,
19,
20,
21
},
aid2 {
24,
25,
10,
24,
25,
18,
19,
20,
21,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 477, 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 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 4
},
{
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 '00000371E073F0000000000000000000000000000001600000003C40
0000000000000001C000001C001C0000000D08C1180437D0877A5000A3023463670092000B3182
802DE80028749A8868A2C09191942008708880C8C8071080000E08000040000000201000008000
000040000000000000'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 "N3-[(Z)-[4-(4-methyl-1-piperidyl)-3-nitro-phenyl]methylene
amino]-1,2,4-triazole-3,4-diamine"
},
{
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 "N3-[(Z)-[4-(4-methyl-1-piperidinyl)-3-nitrophenyl]methylid
eneamino]-1,2,4-triazole-3,4-diamine"
},
{
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 "3-N-[(Z)-[4-(4-methylpiperidin-1-yl)-3-nitro
phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine"
},
{
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 "3-N-[(Z)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyli
deneamino]-1,2,4-triazole-3,4-diamine"
},
{
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 "N3-[(Z)-[4-(4-methylpiperidin-1-yl)-3-nitro-phenyl]methyli
deneamino]-1,2,4-triazole-3,4-diamine"
},
{
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 "(4-amino-1,2,4-triazol-3-yl)-[(Z)-[4-(4-methylpiperidino)-
3-nitro-benzylidene]amino]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C15H20N8O2/c1-11-4-6-21(7-5-11)13-3-2-12(8-14(13)
23(24)25)9-17-19-15-20-18-10-22(15)16/h2-3,8-11H,4-7,16H2,1H3,(H,19,20)/b17-9-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IRJMGSJJRXHZQS-MFOYZWKCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 24, 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 "344.17092191"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H20N8O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "344.37"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CCN(CC1)C2=C(C=C(C=C2)C=NNC3=NN=CN3N)[N+](=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CCN(CC1)C2=C(C=C(C=C2)/C=N\NC3=NN=CN3N)[N+](=O)[O-]"
},
{
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 { 13, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "344.17092191"
}
},
count {
heavy-atom 25,
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
}
}
}