PC-Compounds ::= {
{
id {
id cid 56642914
},
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
},
element {
cl,
cl,
o,
o,
n,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 3,
value -1
},
{
aid 8,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
8,
9,
9,
10,
10,
11,
12,
12,
12,
13,
13,
14,
15,
15,
16,
17,
18,
20
},
aid2 {
16,
29,
8,
8,
10,
19,
20,
7,
19,
25,
18,
14,
11,
19,
27,
28,
20,
13,
15,
18,
14,
21,
16,
17,
22,
17,
23,
24,
26
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 7,
ltop -1,
lbottom 6,
right 18,
rtop 12,
rbottom 24,
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
},
conformers {
{
x {
{ 3, 10, 0 },
{ 0, 10, 0 },
{ 55981, 10, -4 },
{ 3866, 10, -3 },
{ 65211, 10, -4 },
{ 73301, 10, -4 },
{ 64641, 10, -4 },
{ 4732, 10, -3 },
{ 81391, 10, -4 },
{ 557, 10, -2 },
{ 78301, 10, -4 },
{ 55981, 10, -4 },
{ 55981, 10, -4 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 3866, 10, -3 },
{ 64641, 10, -4 },
{ 73301, 10, -4 },
{ 68301, 10, -4 },
{ 6135, 10, -3 },
{ 4732, 10, -3 },
{ 33291, 10, -4 },
{ 7001, 10, -3 },
{ 78671, 10, -4 },
{ 64657, 10, -4 },
{ 51093, 10, -4 },
{ 54412, 10, -4 },
{ 1, 10, 0 }
},
y {
{ 65404, 10, -4 },
{ 37702, 10, -4 },
{ 80404, 10, -4 },
{ 80404, 10, -4 },
{ 14526, 10, -4 },
{ 30404, 10, -4 },
{ 35404, 10, -4 },
{ 75404, 10, -4 },
{ 14526, 10, -4 },
{ 17617, 10, -4 },
{ 5016, 10, -4 },
{ 50404, 10, -4 },
{ 60404, 10, -4 },
{ 65404, 10, -4 },
{ 45404, 10, -4 },
{ 60404, 10, -4 },
{ 50404, 10, -4 },
{ 45404, 10, -4 },
{ 20404, 10, -4 },
{ 5016, 10, -4 },
{ 63504, 10, -4 },
{ 39204, 10, -4 },
{ 47304, 10, -4 },
{ 48504, 10, -4 },
{ 33504, 10, -4 },
{ 0, 10, 0 },
{ 13468, 10, -4 },
{ 23681, 10, -4 },
{ 37702, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
9,
9,
11,
12,
12,
13,
14,
15,
16
},
aid2 {
19,
20,
11,
19,
20,
13,
15,
14,
16,
17,
17
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 35, 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 "2021.05.07"
},
value ival 7
},
{
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 3
},
{
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 '00000371C073B0000600000000000000000000000001600000003000
0000000000000001C000001C021C0000000C0AC1182435D0867A5000A3023463670092000B3087
802DE80028669A8828A281939180200070880008C8071080000E04000040000000100800008000
000020000000000000'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-[(E)-(4-chloro-3-nitro-phenyl)methyleneamino]-1,2,4-tri
azole-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 "2021.05.07"
},
value sval "N3-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-tr
iazole-3,4-diamine;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-N-[(E)-(4-chloro-3-nitrophenyl)methylidene
amino]-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 "2021.05.07"
},
value sval "3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-1,2,4-t
riazole-3,4-diamine;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N3-[(E)-(4-chloranyl-3-nitro-phenyl)methylideneamino]-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 "2021.05.07"
},
value sval "(4-amino-1,2,4-triazol-3-yl)-[(E)-(4-chloro-3-nitro-benzyl
idene)amino]amine;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/C9H8ClN7O2.ClH/c10-7-2-1-6(3-8(7)17(18)19)4-12-14
-9-15-13-5-16(9)11;/h1-5H,11H2,(H,14,15);1H/b12-4+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WZTQXPNLXCKPCD-AQCBZIOHSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "317.0194779"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C9H9Cl2N7O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "318.12"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC(=C(C=C1C=NNC2=NN=CN2N)[N+](=O)[O-])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 "C1=CC(=C(C=C1/C=N/NC2=NN=CN2N)[N+](=O)[O-])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 { 127, 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 "317.0194779"
}
},
count {
heavy-atom 20,
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
}
}
}