PC-Compounds ::= {
{
id {
id cid 56642881
},
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,
61,
62,
63,
64,
65,
66,
67,
68
},
element {
cl,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 2,
value -1
},
{
aid 6,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
12,
12,
13,
13,
13,
13,
14,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
28,
28,
29,
30,
31,
33,
34,
34,
34
},
aid2 {
68,
6,
6,
19,
20,
23,
21,
22,
24,
29,
8,
31,
32,
62,
12,
32,
33,
11,
32,
33,
63,
64,
15,
16,
25,
35,
17,
18,
26,
36,
19,
37,
38,
20,
39,
40,
21,
41,
42,
22,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
27,
28,
27,
29,
53,
54,
55,
56,
57,
58,
59,
30,
31,
30,
60,
61,
34,
65,
66,
67
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 7,
ltop -1,
lbottom 8,
right 31,
rtop 28,
rbottom 61,
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,
61,
62,
63,
64,
65,
66,
67,
68
},
conformers {
{
x {
{ 56955, 10, -4 },
{ 66579, 10, -4 },
{ 839, 10, -2 },
{ 75239, 10, -4 },
{ 9256, 10, -3 },
{ 75239, 10, -4 },
{ 49258, 10, -4 },
{ 40598, 10, -4 },
{ 22803, 10, -4 },
{ 30893, 10, -4 },
{ 21111, 10, -4 },
{ 20723, 10, -4 },
{ 75239, 10, -4 },
{ 10988, 10, -3 },
{ 839, 10, -2 },
{ 66579, 10, -4 },
{ 10122, 10, -3 },
{ 10988, 10, -3 },
{ 839, 10, -2 },
{ 66579, 10, -4 },
{ 9256, 10, -3 },
{ 10122, 10, -3 },
{ 75239, 10, -4 },
{ 839, 10, -2 },
{ 75239, 10, -4 },
{ 118541, 10, -4 },
{ 839, 10, -2 },
{ 66579, 10, -4 },
{ 75239, 10, -4 },
{ 66579, 10, -4 },
{ 57919, 10, -4 },
{ 31938, 10, -4 },
{ 16111, 10, -4 },
{ 6166, 10, -4 },
{ 6987, 10, -3 },
{ 11525, 10, -3 },
{ 90005, 10, -4 },
{ 8602, 10, -3 },
{ 64458, 10, -4 },
{ 60473, 10, -4 },
{ 97235, 10, -4 },
{ 105205, 10, -4 },
{ 115986, 10, -4 },
{ 112001, 10, -4 },
{ 8602, 10, -3 },
{ 90005, 10, -4 },
{ 60473, 10, -4 },
{ 64458, 10, -4 },
{ 86454, 10, -4 },
{ 90439, 10, -4 },
{ 105205, 10, -4 },
{ 97235, 10, -4 },
{ 81439, 10, -4 },
{ 75239, 10, -4 },
{ 69039, 10, -4 },
{ 115441, 10, -4 },
{ 12391, 10, -3 },
{ 121641, 10, -4 },
{ 89269, 10, -4 },
{ 6121, 10, -3 },
{ 57919, 10, -4 },
{ 40598, 10, -4 },
{ 14827, 10, -4 },
{ 25331, 10, -4 },
{ 6814, 10, -4 },
{ 0, 10, 0 },
{ 5518, 10, -4 },
{ 66955, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 30369, 10, -4 },
{ 30369, 10, -4 },
{ 75369, 10, -4 },
{ 45369, 10, -4 },
{ 35369, 10, -4 },
{ 60369, 10, -4 },
{ 65369, 10, -4 },
{ 64437, 10, -4 },
{ 50424, 10, -4 },
{ 48345, 10, -4 },
{ 74218, 10, -4 },
{ 95369, 10, -4 },
{ 35369, 10, -4 },
{ 90369, 10, -4 },
{ 90369, 10, -4 },
{ 30369, 10, -4 },
{ 45369, 10, -4 },
{ 80369, 10, -4 },
{ 80369, 10, -4 },
{ 35369, 10, -4 },
{ 50369, 10, -4 },
{ 65369, 10, -4 },
{ 50369, 10, -4 },
{ 105369, 10, -4 },
{ 30369, 10, -4 },
{ 60369, 10, -4 },
{ 60369, 10, -4 },
{ 45369, 10, -4 },
{ 50369, 10, -4 },
{ 65369, 10, -4 },
{ 60369, 10, -4 },
{ 57005, 10, -4 },
{ 58051, 10, -4 },
{ 98469, 10, -4 },
{ 38469, 10, -4 },
{ 89293, 10, -4 },
{ 96195, 10, -4 },
{ 96195, 10, -4 },
{ 89293, 10, -4 },
{ 2562, 10, -3 },
{ 2562, 10, -3 },
{ 44293, 10, -4 },
{ 51195, 10, -4 },
{ 74543, 10, -4 },
{ 81446, 10, -4 },
{ 81446, 10, -4 },
{ 74543, 10, -4 },
{ 36446, 10, -4 },
{ 29543, 10, -4 },
{ 55119, 10, -4 },
{ 55119, 10, -4 },
{ 105369, 10, -4 },
{ 111569, 10, -4 },
{ 105369, 10, -4 },
{ 25, 10, -1 },
{ 27269, 10, -4 },
{ 35739, 10, -4 },
{ 63469, 10, -4 },
{ 47269, 10, -4 },
{ 71569, 10, -4 },
{ 71569, 10, -4 },
{ 76134, 10, -4 },
{ 78367, 10, -4 },
{ 64217, 10, -4 },
{ 58699, 10, -4 },
{ 51884, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
11,
23,
23,
24,
24,
28,
29
},
aid2 {
32,
33,
11,
32,
33,
27,
28,
27,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 673, 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 "2021.10.14"
},
value ival 9
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 5
},
{
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 "2021.10.14"
},
value binary '00000371F07BF0000400000000000000000000000001600000003C58
8000000000000001C000001C001C0000000D08C11B0433D0877A5000A3023663670092800B2102
A035A80038749A8868A2C0D9D1942008708882C8C8071080000E08008040040200201001008008
040040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N3-[(E)-[2,4-bis(4-methyl-1-piperidyl)-5-nitro-phenyl]meth
yleneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N3-[(E)-[2,4-bis(4-methyl-1-piperidinyl)-5-nitrophenyl]met
hylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-N-[(E)-[2,4-bis(4-methylpiperidin-1-yl)-5-
nitrophenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-N-[(E)-[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]me
thylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N3-[(E)-[2,4-bis(4-methylpiperidin-1-yl)-5-nitro-phenyl]me
thylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4-amino-5-methyl-1,2,4-triazol-3-yl)-[(E)-[2,4-bis(4-meth
ylpiperidino)-5-nitro-benzylidene]amino]amine;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H33N9O2.ClH/c1-15-4-8-28(9-5-15)19-13-20(29-10
-6-16(2)7-11-29)21(31(32)33)12-18(19)14-24-26-22-27-25-17(3)30(22)23;/h12-16H,
4-11,23H2,1-3H3,(H,26,27);1H/b24-14+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GVQCQRDATWJHAO-SXMBIPSUSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "491.2523991"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H34ClN9O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "492.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCN(CC1)C2=CC(=C(C=C2C=NNC3=NN=C(N3N)C)[N+](=O)[O-])N4C
CC(CC4)C.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCN(CC1)C2=CC(=C(C=C2/C=N/NC3=NN=C(N3N)C)[N+](=O)[O-])N
4CCC(CC4)C.Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 133, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "491.2523991"
}
},
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
}
}
}