PC-Compounds ::= {
{
id {
id cid 9585798
},
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 {
br,
o,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
14,
16,
17,
18,
18,
18
},
aid2 {
13,
12,
18,
7,
15,
17,
5,
15,
23,
16,
8,
15,
25,
26,
17,
10,
11,
16,
13,
19,
14,
20,
13,
14,
21,
22,
24,
27,
28,
29
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 5,
ltop -1,
lbottom 4,
right 16,
rtop 9,
rbottom 22,
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 {
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 63776, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 55686, 10, -4 },
{ 65856, 10, -4 },
{ 65468, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 70468, 10, -4 },
{ 45981, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 31951, 10, -4 },
{ 40611, 10, -4 },
{ 76634, 10, -4 },
{ 71752, 10, -4 },
{ 61248, 10, -4 },
{ 42881, 10, -4 },
{ 5135, 10, -3 },
{ 49081, 10, -4 }
},
y {
{ -23512, 10, -4 },
{ -33512, 10, -4 },
{ 2242, 10, -3 },
{ 21488, 10, -4 },
{ 11488, 10, -4 },
{ 36433, 10, -4 },
{ 12639, 10, -4 },
{ 38512, 10, -4 },
{ -3512, 10, -4 },
{ -8512, 10, -4 },
{ -8512, 10, -4 },
{ -23512, 10, -4 },
{ -18512, 10, -4 },
{ -18512, 10, -4 },
{ 26488, 10, -4 },
{ 6488, 10, -4 },
{ 29852, 10, -4 },
{ -38512, 10, -4 },
{ -5412, 10, -4 },
{ -5412, 10, -4 },
{ -21612, 10, -4 },
{ 9588, 10, -4 },
{ 24588, 10, -4 },
{ 29204, 10, -4 },
{ 10723, 10, -4 },
{ 849, 10, -3 },
{ -43882, 10, -4 },
{ -41612, 10, -4 },
{ -33143, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
6,
6,
8,
9,
9,
10,
11,
12,
12
},
aid2 {
15,
17,
8,
15,
17,
10,
11,
13,
14,
13,
14
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 292, 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 6
},
{
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 2
},
{
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 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 "2021.05.07"
},
value binary '00000371C073A0000010000000000000000000000001600000003000
0000000000000001C000001E0058000001AC04C198063716866A1400A2023063240012080B30A0
840DE8002E08B88C2EA284311A80302034C81108AA1780C0000E20000010000004004000002000
000800000000000000'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)-(3-bromo-4-methoxy-phenyl)methyleneamino]-1,2,4-tr
iazole-3,4-diamine"
},
{
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)-(3-bromo-4-methoxyphenyl)methylideneamino]-1,2,4-t
riazole-3,4-diamine"
},
{
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)-(3-bromo-4-methoxyphenyl)methyliden
eamino]-1,2,4-triazole-3,4-diamine"
},
{
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)-(3-bromo-4-methoxyphenyl)methylideneamino]-1,2,4-
triazole-3,4-diamine"
},
{
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)-(3-bromanyl-4-methoxy-phenyl)methylideneamino]-1,2
,4-triazole-3,4-diamine"
},
{
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)-(3-bromo-4-methoxy-benzy
lidene)amino]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C10H11BrN6O/c1-18-9-3-2-7(4-8(9)11)5-13-15-10-16-
14-6-17(10)12/h2-6H,12H2,1H3,(H,15,16)/b13-5+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XFCJTDIGVKDEHX-WLRTZDKTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 18, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "310.01777"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H11BrN6O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "311.14"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C(C=C1)C=NNC2=NN=CN2N)Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C(C=C1)/C=N/NC2=NN=CN2N)Br"
},
{
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 { 904, 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 "310.01777"
}
},
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 1,
tautomers -1
}
}
}