PC-Compounds ::= {
{
id {
id cid 71313329
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15
},
element {
o,
n,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h
},
isotope {
{
aid 3,
value 13
},
{
aid 4,
value 13
},
{
aid 5,
value 13
},
{
aid 6,
value 13
},
{
aid 7,
value 13
},
{
aid 8,
value 13
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8
},
aid2 {
6,
15,
3,
13,
14,
4,
5,
7,
9,
8,
10,
7,
8,
11,
12
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15
},
conformers {
{
x {
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 2, 10, 0 },
{ 48059, 10, -4 },
{ 2, 10, 0 },
{ 48059, 10, -4 },
{ 39399, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 }
},
y {
{ -2, 10, 0 },
{ 2, 10, 0 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ -81, 10, -2 },
{ -81, 10, -2 },
{ 231, 10, -2 },
{ 231, 10, -2 },
{ -231, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
5,
6,
6
},
aid2 {
4,
5,
7,
8,
7,
8
}
}
}
}
}
},
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 { 669, 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 "2021.10.14"
},
value ival 2
},
{
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 0
},
{
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 '00000371806220000000000000000000000000000000000000003000
00000000000000010000001E0010080000080C81900030C6804002008000244240008200002022
00088800066C8808262282919380700064D01108D807B040000000400000000000000080000000
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 "4-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol"
},
{
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 "4-amino-1-(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trienol"
},
{
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 "4-amino(1,2,3,4,5,6-13C6)cyclohexa-1
,3,5-trien-1-ol"
},
{
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 "4-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol"
},
{
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 "4-azanyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol"
},
{
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(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2/i1+1,2+1,3+
1,4+1,5+1,6+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PLIKAWJENQZMHA-IDEBNGHGSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 0, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "115.07289286"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C6H7NO"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "115.082"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1N)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[13CH]1=[13CH][13C](=[13CH][13CH]=[13C]1N)O"
},
{
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 { 462, 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 "115.07289286"
}
},
count {
heavy-atom 8,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 6,
covalent-unit 1,
tautomers 4
}
}
}