PC-Compounds ::= {
{
id {
id cid 5380573
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18
},
element {
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
5,
5,
5,
7,
8,
8,
9,
9,
10,
10,
11,
12
},
aid2 {
6,
12,
7,
4,
6,
15,
12,
6,
7,
8,
9,
10,
13,
11,
14,
11,
16,
17,
18
},
order {
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 5,
ltop 7,
lbottom 8,
right 6,
rtop 1,
rbottom 3,
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
},
conformers {
{
x {
{ 2923, 10, -3 },
{ 2, 10, 0 },
{ 45411, 10, -4 },
{ 4232, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3232, 10, -3 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 51307, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 28676, 10, -4 }
},
y {
{ 13184, 10, -4 },
{ -2694, 10, -4 },
{ 13184, 10, -4 },
{ 22694, 10, -4 },
{ -2694, 10, -4 },
{ 7306, 10, -4 },
{ -7694, 10, -4 },
{ -7694, 10, -4 },
{ -17694, 10, -4 },
{ -17694, 10, -4 },
{ -22694, 10, -4 },
{ 22694, 10, -4 },
{ -4594, 10, -4 },
{ -20794, 10, -4 },
{ 11268, 10, -4 },
{ -20794, 10, -4 },
{ -28894, 10, -4 },
{ 2771, 10, -3 }
}
}
}
}
},
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 { 337, 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 4
},
{
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 1
},
{
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 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 "2021.05.07"
},
value binary '00000371807330000000000000000000000000000001000000002000
00000000000000000000001E00180000000C04818006000000620400A802A05340001008002020
000808010000490800000001000000000080000881C20000000000000000000000000000000000
000000000000000000'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 "(6Z)-6-(3H-1,3,4-oxadiazol-2-ylidene)cyclohexa-2,4-dien-1-
one"
},
{
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 "(6Z)-6-(3H-1,3,4-oxadiazol-2-ylidene)-1-cyclohexa-2,4-dien
one"
},
{
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 "(6Z)-6-(3H-1,3,4-oxadiazol-2-ylidene)cyclohe
xa-2,4-dien-1-one"
},
{
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 "(6Z)-6-(3H-1,3,4-oxadiazol-2-ylidene)cyclohexa-2,4-dien-1-
one"
},
{
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 "(6Z)-6-(3H-1,3,4-oxadiazol-2-ylidene)cyclohexa-2,4-dien-1-
one"
},
{
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 "(6Z)-6-(3H-1,3,4-oxadiazol-2-ylidene)cyclohexa-2,4-dien-1-
one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C8H6N2O2/c11-7-4-2-1-3-6(7)8-10-9-5-12-8/h1-5,10H
/b8-6-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HKVNQGYCUGIYTA-VURMDHGXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 13, 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 "162.042927438"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C8H6N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "162.15"
},
{
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(=C2NN=CO2)C(=O)C=C1"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=C/C(=C/2\NN=CO2)/C(=O)C=C1"
},
{
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 { 507, 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 "162.042927438"
}
},
count {
heavy-atom 12,
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
}
}
}