PC-Compounds ::= {
{
id {
id cid 56642840
},
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
},
element {
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 3,
value -1
},
{
aid 7,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
17,
18,
19,
20,
21,
21,
22,
23,
23,
26,
26,
27,
27,
29,
29,
30,
30,
31,
32,
32,
32,
33,
33,
33,
33
},
aid2 {
15,
21,
16,
21,
7,
7,
34,
54,
34,
18,
10,
22,
23,
24,
40,
25,
41,
24,
25,
24,
28,
25,
28,
28,
32,
47,
16,
19,
20,
18,
19,
22,
20,
35,
36,
37,
38,
39,
26,
27,
29,
42,
30,
43,
31,
44,
31,
45,
46,
48,
49,
50,
34,
51,
52,
53
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 8,
ltop -1,
lbottom 10,
right 22,
rtop 17,
rbottom 39,
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
},
conformers {
{
x {
{ 75453, 10, -4 },
{ 75453, 10, -4 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 128575, 10, -4 },
{ 119915, 10, -4 },
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 48671, 10, -4 },
{ 65991, 10, -4 },
{ 65991, 10, -4 },
{ 48671, 10, -4 },
{ 48671, 10, -4 },
{ 57331, 10, -4 },
{ 57331, 10, -4 },
{ 81289, 10, -4 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 48671, 10, -4 },
{ 111254, 10, -4 },
{ 119915, 10, -4 },
{ 57331, 10, -4 },
{ 57331, 10, -4 },
{ 85898, 10, -4 },
{ 85898, 10, -4 },
{ 34641, 10, -4 },
{ 866, 10, -3 },
{ 25981, 10, -4 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 1403, 10, -3 },
{ 5404, 10, -3 },
{ 54871, 10, -4 },
{ 48671, 10, -4 },
{ 42471, 10, -4 },
{ 114354, 10, -4 },
{ 105885, 10, -4 },
{ 108154, 10, -4 },
{ 133944, 10, -4 }
},
y {
{ 28047, 10, -4 },
{ 11953, 10, -4 },
{ 0, 10, 0 },
{ 15, 10, -1 },
{ 60415, 10, -4 },
{ 45415, 10, -4 },
{ 1, 10, 0 },
{ 4, 10, 0 },
{ 75, 10, -1 },
{ 45, 10, -1 },
{ 6, 10, 0 },
{ 75, 10, -1 },
{ 6, 10, 0 },
{ 75, 10, -1 },
{ 25, 10, -1 },
{ 15, 10, -1 },
{ 25, 10, -1 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 3, 10, 0 },
{ 85, 10, -1 },
{ 7, 10, 0 },
{ 55, 10, -1 },
{ 9, 10, 0 },
{ 9, 10, 0 },
{ 7, 10, 0 },
{ 1, 10, 1 },
{ 1, 10, 1 },
{ 105, 10, -1 },
{ 85, 10, -1 },
{ 60415, 10, -4 },
{ 55415, 10, -4 },
{ 362, 10, -2 },
{ 38, 10, -2 },
{ 15853, 10, -4 },
{ 24147, 10, -4 },
{ 269, 10, -2 },
{ 719, 10, -2 },
{ 419, 10, -2 },
{ 869, 10, -2 },
{ 869, 10, -2 },
{ 1031, 10, -2 },
{ 1031, 10, -2 },
{ 1112, 10, -2 },
{ 719, 10, -2 },
{ 85, 10, -1 },
{ 912, 10, -2 },
{ 85, 10, -1 },
{ 65785, 10, -4 },
{ 63515, 10, -4 },
{ 55046, 10, -4 },
{ 57315, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
12,
12,
13,
13,
15,
15,
16,
17,
17,
18,
23,
23,
26,
27,
29,
30
},
aid2 {
24,
25,
24,
28,
25,
28,
16,
19,
20,
18,
19,
20,
26,
27,
29,
30,
31,
31
}
}
}
}
}
},
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 { 63, 10, 1 }
},
{
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 13
},
{
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 4
},
{
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 6
},
{
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 '00000371E07BF8000000000000000000000000000001200000003C60
8000000000004801D000001E001C0800000C0CC1980733DE86FA5600A90234F36F009208092122
802D88802EEC9A9D2EA2C4B99BA4302A6ED81B4EE827B0D0110E20400102000240004080020400
048000000000000000'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 "acetic
acid;N6-methyl-N2-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methyleneamino]-N4-pheny
l-1,3,5-triazine-2,4,6-triamine"
},
{
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 "acetic
acid;N6-methyl-N2-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N4-phe
nyl-1,3,5-triazine-2,4,6-triamine"
},
{
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 "acetic
acid;6-N-methyl-2-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)m
ethylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine"
},
{
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 "acetic
acid;6-N-methyl-2-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-
phenyl-1,3,5-triazine-2,4,6-triamine"
},
{
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 "ethanoic
acid;N6-methyl-N2-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N4-phe
nyl-1,3,5-triazine-2,4,6-triamine"
},
{
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 "acetic
acid;[4-anilino-6-(methylamino)-s-triazin-2-yl]-[(E)-(6-nitro-1,3-benzodioxol
-5-yl)methyleneamino]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H16N8O4.C2H4O2/c1-19-16-22-17(21-12-5-3-2-4-6-
12)24-18(23-16)25-20-9-11-7-14-15(30-10-29-14)8-13(11)26(27)28;1-2(3)4/h2-9H,1
0H2,1H3,(H3,19,21,22,23,24,25);1H3,(H,3,4)/b20-9+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VEYFQCABOUPUJK-NFLPFLSFSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "468.15058039"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H20N8O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "468.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)O.CNC1=NC(=NC(=N1)NN=CC2=CC3=C(C=C2[N+](=O)[O-])OCO3
)NC4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)O.CNC1=NC(=NC(=N1)N/N=C/C2=CC3=C(C=C2[N+](=O)[O-])OC
O3)NC4=CC=CC=C4"
},
{
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 { 189, 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 "468.15058039"
}
},
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
}
}
}