PC-Compounds ::= {
{
id {
id cid 53299658
},
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,
31,
32,
33,
34,
35
},
element {
o,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
4,
4,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21
},
aid2 {
15,
3,
8,
13,
5,
31,
5,
13,
14,
16,
15,
17,
9,
10,
22,
11,
23,
24,
12,
25,
26,
12,
27,
28,
29,
30,
14,
15,
17,
18,
19,
20,
32,
21,
33,
21,
34,
35
},
order {
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 13,
ltop 2,
lbottom 4,
right 14,
rtop 15,
rbottom 6,
parity opposite,
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,
31,
32,
33,
34,
35
},
conformers {
{
x {
{ 60321, 10, -4 },
{ 73116, 10, -4 },
{ 79808, 10, -4 },
{ 65026, 10, -4 },
{ 74808, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 79808, 10, -4 },
{ 89753, 10, -4 },
{ 77728, 10, -4 },
{ 9382, 10, -3 },
{ 86389, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 8203, 10, -3 },
{ 88464, 10, -4 },
{ 95649, 10, -4 },
{ 75207, 10, -4 },
{ 71832, 10, -4 },
{ 9919, 10, -3 },
{ 97464, 10, -4 },
{ 90996, 10, -4 },
{ 82744, 10, -4 },
{ 85974, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ 16532, 10, -4 },
{ -3061, 10, -4 },
{ -10492, 10, -4 },
{ -17073, 10, -4 },
{ -19152, 10, -4 },
{ -7128, 10, -4 },
{ 12872, 10, -4 },
{ 4371, 10, -4 },
{ 3326, 10, -4 },
{ 14152, 10, -4 },
{ 12461, 10, -4 },
{ 19152, 10, -4 },
{ -7128, 10, -4 },
{ -2128, 10, -4 },
{ 7872, 10, -4 },
{ -2128, 10, -4 },
{ 7872, 10, -4 },
{ -7475, 10, -4 },
{ 13219, 10, -4 },
{ -2336, 10, -4 },
{ 808, 10, -3 },
{ -1417, 10, -4 },
{ -2739, 10, -4 },
{ 141, 10, -3 },
{ 19816, 10, -4 },
{ 12236, 10, -4 },
{ 9361, 10, -4 },
{ 17477, 10, -4 },
{ 23301, 10, -4 },
{ 24168, 10, -4 },
{ -9844, 10, -4 },
{ -13674, 10, -4 },
{ 19418, 10, -4 },
{ -5457, 10, -4 },
{ 11201, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
16,
17,
18,
19,
20
},
aid2 {
17,
18,
19,
20,
21,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.06.29"
},
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 { 676, 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 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 1
},
{
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 '00000371C073A0000000000000000000000000000001820000002040
00000000000000800000001E00180000000828C18004010002020000AA01257254008000002000
001C2800B800588840020081000400000080020880421000000000000000000000000000000000
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 "(3Z)-3-(1-cyclopentyl-2H-tetrazol-5-ylidene)quinoxalin-2-o
ne"
},
{
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 "(3Z)-3-(1-cyclopentyl-2H-tetrazol-5-ylidene)-2-quinoxalino
ne"
},
{
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 "(3Z)-3-(1-cyclopentyl-2H-tetrazol-5-ylidene)
quinoxalin-2-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 "(3Z)-3-(1-cyclopentyl-2H-tetrazol-5-ylidene)quinoxalin-2-o
ne"
},
{
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 "(3Z)-3-(1-cyclopentyl-2H-1,2,3,4-tetrazol-5-ylidene)quinox
alin-2-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 "(3Z)-3-(1-cyclopentyl-2H-tetrazol-5-ylidene)quinoxalin-2-o
ne"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H14N6O/c21-14-12(15-10-7-3-4-8-11(10)16-14)13-
17-18-19-20(13)9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2,(H,17,19)/b13-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WGPGHADCXJTZBN-OUKQBFOZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 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 "282.12290909"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H14N6O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "282.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(C1)N2C(=C3C(=O)N=C4C=CC=CC4=N3)N=NN2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(C1)N2/C(=C/3\C(=O)N=C4C=CC=CC4=N3)/N=NN2"
},
{
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 { 818, 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 "282.12290909"
}
},
count {
heavy-atom 21,
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
}
}
}