PC-Compounds ::= {
{
id {
id cid 56642887
},
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
},
element {
cl,
cl,
cl,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
7,
7,
8,
8,
9,
10,
10,
10,
12,
13,
13,
14,
15,
16,
16,
17,
18
},
aid2 {
12,
15,
27,
8,
11,
18,
6,
11,
22,
14,
9,
11,
25,
26,
18,
12,
13,
14,
15,
16,
19,
20,
17,
17,
21,
23,
24
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 6,
ltop -1,
lbottom 5,
right 14,
rtop 10,
rbottom 20,
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
},
conformers {
{
x {
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 0, 10, 0 },
{ 73776, 10, -4 },
{ 55981, 10, -4 },
{ 55981, 10, -4 },
{ 65686, 10, -4 },
{ 75856, 10, -4 },
{ 75468, 10, -4 },
{ 4732, 10, -3 },
{ 64641, 10, -4 },
{ 3866, 10, -3 },
{ 55981, 10, -4 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 55981, 10, -4 },
{ 4732, 10, -3 },
{ 80468, 10, -4 },
{ 6135, 10, -3 },
{ 41951, 10, -4 },
{ 6135, 10, -3 },
{ 50611, 10, -4 },
{ 4732, 10, -3 },
{ 86634, 10, -4 },
{ 81752, 10, -4 },
{ 71248, 10, -4 },
{ 1, 10, 0 }
},
y {
{ 262, 10, -2 },
{ 62, 10, -2 },
{ 31612, 10, -4 },
{ 52133, 10, -4 },
{ 512, 10, -2 },
{ 412, 10, -2 },
{ 66145, 10, -4 },
{ 42351, 10, -4 },
{ 68224, 10, -4 },
{ 262, 10, -2 },
{ 562, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 362, 10, -2 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 62, 10, -2 },
{ 59564, 10, -4 },
{ 243, 10, -2 },
{ 393, 10, -2 },
{ 81, 10, -2 },
{ 543, 10, -2 },
{ 0, 10, 0 },
{ 58916, 10, -4 },
{ 40435, 10, -4 },
{ 38202, 10, -4 },
{ 31612, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
7,
7,
9,
10,
10,
12,
13,
15,
16
},
aid2 {
11,
18,
9,
11,
18,
12,
13,
15,
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 { 276, 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 5
},
{
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 '00000371C07380000600000000000000000000000001600000003000
0000000000000001C000001C02180000000C02C118243510866A1000A2023063240012000B3085
800DEA402802988828A28113108020003088000888070080000E00000020000100040000004000
020008000000000000'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)-(2,3-dichlorophenyl)methyleneamino]-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 "2021.05.07"
},
value sval "N3-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,2,4-triazo
le-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)-(2,3-dichlorophenyl)methylideneamin
o]-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)-(2,3-dichlorophenyl)methylideneamino]-1,2,4-triaz
ole-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)-[2,3-bis(chloranyl)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)-(2,3-dichlorobenzylidene
)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/C9H8Cl2N6.ClH/c10-7-3-1-2-6(8(7)11)4-13-15-9-16-1
4-5-17(9)12;/h1-5H,12H2,(H,15,16);1H/b13-4+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LLLJOWDTLKKXNP-GAYQJXMFSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "305.995427"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C9H9Cl3N6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "307.6"
},
{
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(=C1)Cl)Cl)C=NNC2=NN=CN2N.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)Cl)Cl)/C=N/NC2=NN=CN2N.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 { 811, 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 "305.995427"
}
},
count {
heavy-atom 18,
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
}
}
}