PC-Compounds ::= {
{
id {
id cid 53299659
},
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,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
4,
4,
5,
5,
7,
7,
8,
8,
8,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23
},
aid2 {
16,
3,
8,
9,
6,
26,
11,
12,
6,
9,
15,
16,
10,
24,
25,
11,
13,
14,
16,
15,
17,
18,
27,
19,
28,
20,
22,
29,
21,
30,
21,
31,
23,
32,
33,
23,
34,
35
},
order {
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 9,
ltop 2,
lbottom 5,
right 11,
rtop 16,
rbottom 4,
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 {
{ 63981, 10, -4 },
{ 73116, 10, -4 },
{ 79808, 10, -4 },
{ 4666, 10, -3 },
{ 65026, 10, -4 },
{ 74808, 10, -4 },
{ 4666, 10, -3 },
{ 75195, 10, -4 },
{ 63981, 10, -4 },
{ 84706, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 92137, 10, -4 },
{ 86785, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 101648, 10, -4 },
{ 96296, 10, -4 },
{ 29061, 10, -4 },
{ 103727, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 74332, 10, -4 },
{ 68999, 10, -4 },
{ 85974, 10, -4 },
{ 90848, 10, -4 },
{ 82178, 10, -4 },
{ 29132, 10, -4 },
{ 106255, 10, -4 },
{ 97585, 10, -4 },
{ 29132, 10, -4 },
{ 109624, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ 11107, 10, -4 },
{ -4826, 10, -4 },
{ -12257, 10, -4 },
{ -8893, 10, -4 },
{ -18838, 10, -4 },
{ -20918, 10, -4 },
{ 11107, 10, -4 },
{ 4956, 10, -4 },
{ -8893, 10, -4 },
{ 8046, 10, -4 },
{ -3893, 10, -4 },
{ -3893, 10, -4 },
{ 1355, 10, -4 },
{ 17827, 10, -4 },
{ 6107, 10, -4 },
{ 6107, 10, -4 },
{ -924, 10, -3 },
{ 4445, 10, -4 },
{ 20918, 10, -4 },
{ 11454, 10, -4 },
{ 14226, 10, -4 },
{ -4101, 10, -4 },
{ 6315, 10, -4 },
{ 11095, 10, -4 },
{ 5172, 10, -4 },
{ -11609, 10, -4 },
{ -471, 10, -3 },
{ 21976, 10, -4 },
{ -15439, 10, -4 },
{ 296, 10, -4 },
{ 26982, 10, -4 },
{ 17653, 10, -4 },
{ 16142, 10, -4 },
{ -7222, 10, -4 },
{ 9436, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
12,
12,
13,
14,
15,
17,
18,
19,
20,
22
},
aid2 {
13,
14,
15,
17,
18,
19,
20,
22,
21,
21,
23,
23
}
}
}
}
}
},
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 { 706, 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 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 "2021.05.07"
},
value binary '00000371C07BA0000000000000000000000000000001000000003040
80000000000000810000001E00180000000C08C19804310082020000AA03257254008200002000
001CA800B804D88860228091118420086080020888471080000E00000000000000000000000000
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-benzyl-2H-tetrazol-5-ylidene)quinoxalin-2-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 "(3Z)-3-[1-(phenylmethyl)-2H-tetrazol-5-ylidene]-2-quinoxal
inone"
},
{
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-benzyl-2H-tetrazol-5-ylidene)quino
xalin-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-benzyl-2H-tetrazol-5-ylidene)quinoxalin-2-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 "(3Z)-3-[1-(phenylmethyl)-2H-1,2,3,4-tetrazol-5-ylidene]qui
noxalin-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-benzyl-2H-tetrazol-5-ylidene)quinoxalin-2-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/C16H12N6O/c23-16-14(17-12-8-4-5-9-13(12)18-16)15-
19-20-21-22(15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,19,21)/b15-14+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SKFKDYXMBVNLFW-CCEZHUSRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 27, 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 "304.10725903"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H12N6O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "304.31"
},
{
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=C(C=C1)CN2C(=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 "C1=CC=C(C=C1)CN2/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 "304.10725903"
}
},
count {
heavy-atom 23,
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
}
}
}