PC-Compounds ::= {
{
id {
id cid 2435
},
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 {
br,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
10,
10,
11,
12,
13,
13,
14,
15,
16,
16,
17
},
aid2 {
11,
7,
9,
22,
9,
10,
23,
8,
9,
12,
16,
14,
17,
8,
18,
19,
20,
21,
11,
13,
12,
14,
15,
24,
15,
25,
17,
26,
27
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single
}
},
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 {
{ 61808, 10, -4 },
{ 26691, 10, -4 },
{ 44487, 10, -4 },
{ 34782, 10, -4 },
{ 79407, 10, -4 },
{ 79407, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 35827, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 70468, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 61808, 10, -4 },
{ 88468, 10, -4 },
{ 88468, 10, -4 },
{ 14984, 10, -4 },
{ 15851, 10, -4 },
{ 26916, 10, -4 },
{ 19336, 10, -4 },
{ 25402, 10, -4 },
{ 44487, 10, -4 },
{ 47778, 10, -4 },
{ 61808, 10, -4 },
{ 93825, 10, -4 },
{ 93825, 10, -4 }
},
y {
{ -15173, 10, -4 },
{ -4241, 10, -4 },
{ -5173, 10, -4 },
{ 9772, 10, -4 },
{ -552, 10, -3 },
{ 15173, 10, -4 },
{ 3191, 10, -4 },
{ 11851, 10, -4 },
{ -173, 10, -4 },
{ -173, 10, -4 },
{ -5173, 10, -4 },
{ -173, 10, -4 },
{ 9827, 10, -4 },
{ 9827, 10, -4 },
{ 14827, 10, -4 },
{ -381, 10, -4 },
{ 10035, 10, -4 },
{ 6835, 10, -4 },
{ -1417, 10, -4 },
{ 17748, 10, -4 },
{ 14373, 10, -4 },
{ -10305, 10, -4 },
{ -11373, 10, -4 },
{ 12927, 10, -4 },
{ 21027, 10, -4 },
{ -3502, 10, -4 },
{ 13156, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
10,
10,
11,
12,
13,
14,
16
},
aid2 {
12,
16,
14,
17,
11,
13,
12,
14,
15,
15,
17
}
}
}
}
}
},
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 { 308, 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 3
},
{
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 2
},
{
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 2
},
{
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 '00000371C07380000010000000000000000000000001000000003C40
00000000000000B1F000001C0050000001A808C116043DC0B2C81000A001346764008280253112
2409D8A03874B88860E2C0D8D1942408689002C8CA37100000000000800005000028000100000A
000050000000000000'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 "5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine"
},
{
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 "5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-6-quinoxalinamine"
},
{
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 "5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quin
oxalin-6-amine"
},
{
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 "5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine"
},
{
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 "5-bromanyl-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-am
ine"
},
{
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 "(5-bromoquinoxalin-6-yl)-(2-imidazolin-2-yl)amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)
14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XYLJNLCSTIOKRM-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 6, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "291.01196"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C11H10BrN5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "292.13"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 622, 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 "291.01196"
}
},
count {
heavy-atom 17,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 4
}
}
}