PC-Compounds ::= {
{
id {
id cid 56642855
},
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
},
element {
cl,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
13,
14,
14,
14,
15,
17
},
aid2 {
30,
6,
16,
17,
4,
16,
26,
15,
7,
16,
28,
29,
17,
10,
11,
14,
12,
13,
15,
12,
20,
13,
21,
18,
19,
22,
23,
24,
25,
27
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 4,
ltop -1,
lbottom 3,
right 15,
rtop 9,
rbottom 25,
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
},
conformers {
{
x {
{ 73343, 10, -4 },
{ 40486, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 32395, 10, -4 },
{ 42565, 10, -4 },
{ 42177, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 47177, 10, -4 },
{ 0, 10, 0 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 28059, 10, -4 },
{ 783, 10, -3 },
{ 1403, 10, -3 },
{ 2023, 10, -3 },
{ 866, 10, -3 },
{ 1732, 10, -3 },
{ 53343, 10, -4 },
{ 48461, 10, -4 },
{ 37957, 10, -4 },
{ 83343, 10, -4 }
},
y {
{ 36612, 10, -4 },
{ 62133, 10, -4 },
{ 612, 10, -2 },
{ 512, 10, -2 },
{ 76145, 10, -4 },
{ 52351, 10, -4 },
{ 78224, 10, -4 },
{ 162, 10, -2 },
{ 362, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 312, 10, -2 },
{ 312, 10, -2 },
{ 62, 10, -2 },
{ 462, 10, -2 },
{ 662, 10, -2 },
{ 69564, 10, -4 },
{ 343, 10, -2 },
{ 343, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ 62, 10, -2 },
{ 493, 10, -2 },
{ 643, 10, -2 },
{ 68916, 10, -4 },
{ 50435, 10, -4 },
{ 48202, 10, -4 },
{ 36612, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
5,
5,
7,
8,
8,
9,
9,
10,
11
},
aid2 {
16,
17,
7,
16,
17,
10,
11,
12,
13,
12,
13
}
}
}
}
}
},
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 { 236, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 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 "2021.10.14"
},
value binary '00000371C07380000400000000000000000000000001600000003000
0000000000000001C000001C00180000000C00C118043710866A1000A2023063240012000B3080
800DE8002800988828A28011108020003088000888070080000E40000000000000008000000000
000000000000000000'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)-p-tolylmethyleneamino]-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)-(4-methylphenyl)methylideneamino]-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)-(4-methylphenyl)methylideneamino]-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)-(4-methylphenyl)methylideneamino]-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)-(4-methylphenyl)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 "2021.10.14"
},
value sval "(4-amino-1,2,4-triazol-3-yl)-[(E)-(4-methylbenzylidene)ami
no]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/C10H12N6.ClH/c1-8-2-4-9(5-3-8)6-12-14-10-15-13-7-
16(10)11;/h2-7H,11H2,1H3,(H,14,15);1H/b12-6+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GSWNZAJSSRYKGD-WXIWBVQFSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "252.0890221"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C10H13ClN6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "252.70"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(C=C1)C=NNC2=NN=CN2N.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(C=C1)/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 "2021.10.14"
},
value fval { 811, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "252.0890221"
}
},
count {
heavy-atom 17,
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
}
}
}