PC-Compounds ::= {
{
id {
id cid 56642946
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
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
},
charge {
{
aid 1,
value -1
},
{
aid 4,
value -1
},
{
aid 10,
value 1
},
{
aid 13,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
32,
32,
32,
32
},
aid2 {
10,
10,
25,
13,
13,
33,
55,
33,
14,
15,
18,
16,
17,
42,
23,
12,
24,
25,
47,
29,
16,
34,
35,
17,
36,
37,
38,
39,
40,
41,
19,
20,
21,
24,
22,
43,
23,
44,
23,
45,
46,
26,
27,
28,
30,
48,
31,
49,
30,
31,
50,
51,
33,
52,
53,
54
},
order {
single,
double,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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
}
},
stereo {
planar {
left 11,
ltop -1,
lbottom 12,
right 24,
rtop 19,
rbottom 46,
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
},
conformers {
{
x {
{ 58067, 10, -4 },
{ 66728, 10, -4 },
{ 66728, 10, -4 },
{ 66728, 10, -4 },
{ 49407, 10, -4 },
{ 114787, 10, -4 },
{ 106127, 10, -4 },
{ 23426, 10, -4 },
{ 6106, 10, -4 },
{ 58067, 10, -4 },
{ 49407, 10, -4 },
{ 49407, 10, -4 },
{ 58067, 10, -4 },
{ 23426, 10, -4 },
{ 14766, 10, -4 },
{ 14766, 10, -4 },
{ 6106, 10, -4 },
{ 32087, 10, -4 },
{ 40747, 10, -4 },
{ 32087, 10, -4 },
{ 49407, 10, -4 },
{ 40747, 10, -4 },
{ 49407, 10, -4 },
{ 40747, 10, -4 },
{ 58067, 10, -4 },
{ 58067, 10, -4 },
{ 49407, 10, -4 },
{ 66728, 10, -4 },
{ 58067, 10, -4 },
{ 49407, 10, -4 },
{ 66728, 10, -4 },
{ 97466, 10, -4 },
{ 106127, 10, -4 },
{ 29532, 10, -4 },
{ 25547, 10, -4 },
{ 10781, 10, -4 },
{ 18751, 10, -4 },
{ 18751, 10, -4 },
{ 10781, 10, -4 },
{ 0, 10, 0 },
{ 3985, 10, -4 },
{ 736, 10, -4 },
{ 26717, 10, -4 },
{ 54776, 10, -4 },
{ 40747, 10, -4 },
{ 35378, 10, -4 },
{ 44038, 10, -4 },
{ 44038, 10, -4 },
{ 72097, 10, -4 },
{ 44038, 10, -4 },
{ 72097, 10, -4 },
{ 100566, 10, -4 },
{ 92097, 10, -4 },
{ 94366, 10, -4 },
{ 120156, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 15, 10, -1 },
{ 55, 10, -1 },
{ 105, 10, -1 },
{ 105, 10, -1 },
{ 57315, 10, -4 },
{ 42315, 10, -4 },
{ 3, 10, 0 },
{ 4, 10, 0 },
{ 1, 10, 0 },
{ 45, 10, -1 },
{ 55, 10, -1 },
{ 1, 10, 1 },
{ 4, 10, 0 },
{ 25, 10, -1 },
{ 45, 10, -1 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 15, 10, -1 },
{ 4, 10, 0 },
{ 6, 10, 0 },
{ 7, 10, 0 },
{ 75, 10, -1 },
{ 75, 10, -1 },
{ 9, 10, 0 },
{ 85, 10, -1 },
{ 85, 10, -1 },
{ 57315, 10, -4 },
{ 52315, 10, -4 },
{ 38923, 10, -4 },
{ 45826, 10, -4 },
{ 2025, 10, -3 },
{ 2025, 10, -3 },
{ 4975, 10, -3 },
{ 4975, 10, -3 },
{ 31077, 10, -4 },
{ 24174, 10, -4 },
{ 431, 10, -2 },
{ 119, 10, -2 },
{ 281, 10, -2 },
{ 38, 10, -2 },
{ 431, 10, -2 },
{ 581, 10, -2 },
{ 719, 10, -2 },
{ 719, 10, -2 },
{ 881, 10, -2 },
{ 881, 10, -2 },
{ 62685, 10, -4 },
{ 60415, 10, -4 },
{ 51946, 10, -4 },
{ 54215, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
18,
18,
19,
20,
21,
22,
26,
26,
27,
28,
29,
29
},
aid2 {
19,
20,
21,
22,
23,
23,
27,
28,
30,
31,
30,
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 { 65, 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 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 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 "2021.10.14"
},
value binary '00000371E07BB8000000000000000000000000000000000000003C60
80000000000000014000001E001C0800000C08C1980432C883F24200A90235F35B009200002502
003A88812864DA0860B2C09591942108609800C8C9871889009E08008040000200001001008000
040000000000000000'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;4-nitro-N-[(E)-(5-nitro-2-piperazin-1-yl-phenyl)methyleneamino]benzamide"
},
{
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;4-nitro-N-[(E)-[5-nitro-2-(1-piperazinyl)phenyl]methylideneamino]benzami
de"
},
{
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;4-nitro-N-[(E)-(5-nitro-2-piperazin-1-ylphenyl)methylidene
amino]benzamide"
},
{
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;4-nitro-N-[(E)-(5-nitro-2-piperazin-1-ylphenyl)methylideneamino]benzamide"
},
{
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;4-nitro-N-[(E)-(5-nitro-2-piperazin-1-yl-phenyl)methylideneamino]benzami
de"
},
{
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-nitro-N-[(E)-(5-nitro-2-piperazino-benzylidene)amino]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H18N6O5.C2H4O2/c25-18(13-1-3-15(4-2-13)23(26)2
7)21-20-12-14-11-16(24(28)29)5-6-17(14)22-9-7-19-8-10-22;1-2(3)4/h1-6,11-12,19
H,7-10H2,(H,21,25);1H3,(H,3,4)/b20-12+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HJDSHKHCPYAKLD-BGDWDFROSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "458.15499706"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H22N6O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "458.4"
},
{
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.C1CN(CCN1)C2=C(C=C(C=C2)[N+](=O)[O-])C=NNC(=O)C3=C
C=C(C=C3)[N+](=O)[O-]"
},
{
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.C1CN(CCN1)C2=C(C=C(C=C2)[N+](=O)[O-])/C=N/NC(=O)C3
=CC=C(C=C3)[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 "2021.10.14"
},
value fval { 186, 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 "458.15499706"
}
},
count {
heavy-atom 33,
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
}
}
}