PC-Compounds ::= {
{
id {
id cid 53299663
},
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,
36,
37,
38,
39,
40,
41
},
element {
o,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
8,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
13,
14,
15,
16,
16,
17,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27
},
aid2 {
18,
4,
8,
10,
9,
14,
7,
32,
13,
18,
7,
10,
16,
28,
29,
13,
15,
14,
12,
15,
19,
17,
20,
17,
18,
30,
21,
22,
31,
23,
33,
24,
34,
25,
35,
26,
36,
24,
37,
38,
27,
39,
27,
40,
41
},
order {
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 10,
ltop 2,
lbottom 6,
right 14,
rtop 18,
rbottom 3,
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,
36,
37,
38,
39,
40,
41
},
conformers {
{
x {
{ 81962, 10, -4 },
{ 91113, 10, -4 },
{ 6426, 10, -3 },
{ 97775, 10, -4 },
{ 6426, 10, -3 },
{ 82968, 10, -4 },
{ 92742, 10, -4 },
{ 9323, 10, -3 },
{ 55321, 10, -4 },
{ 81962, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 73321, 10, -4 },
{ 4666, 10, -3 },
{ 102752, 10, -4 },
{ 4666, 10, -3 },
{ 73321, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 104869, 10, -4 },
{ 110157, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 114391, 10, -4 },
{ 11968, 10, -3 },
{ 121797, 10, -4 },
{ 87034, 10, -4 },
{ 9239, 10, -3 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 103944, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 100277, 10, -4 },
{ 108845, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 115704, 10, -4 },
{ 124271, 10, -4 },
{ 127701, 10, -4 }
},
y {
{ -11673, 10, -4 },
{ 4778, 10, -4 },
{ 8915, 10, -4 },
{ 12235, 10, -4 },
{ -11778, 10, -4 },
{ 18759, 10, -4 },
{ 20876, 10, -4 },
{ -4996, 10, -4 },
{ 3568, 10, -4 },
{ 881, 10, -3 },
{ 3568, 10, -4 },
{ -6432, 10, -4 },
{ -6432, 10, -4 },
{ 3777, 10, -4 },
{ 8568, 10, -4 },
{ -8049, 10, -4 },
{ -11432, 10, -4 },
{ -664, 10, -3 },
{ 8915, 10, -4 },
{ -11778, 10, -4 },
{ -17822, 10, -4 },
{ -1329, 10, -4 },
{ 3777, 10, -4 },
{ -664, 10, -3 },
{ -20876, 10, -4 },
{ -4383, 10, -4 },
{ -14156, 10, -4 },
{ -5236, 10, -4 },
{ -11138, 10, -4 },
{ 14768, 10, -4 },
{ -17632, 10, -4 },
{ 11611, 10, -4 },
{ 15115, 10, -4 },
{ -17978, 10, -4 },
{ -21989, 10, -4 },
{ 473, 10, -3 },
{ 6897, 10, -4 },
{ -976, 10, -3 },
{ -26935, 10, -4 },
{ -216, 10, -4 },
{ -16049, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
11,
11,
11,
12,
12,
13,
16,
16,
19,
20,
21,
22,
23,
25,
26
},
aid2 {
13,
15,
12,
15,
19,
17,
20,
17,
21,
22,
23,
24,
25,
26,
24,
27,
27
}
}
}
}
}
},
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 { 938, 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
81000000000000810000001E00180000000C08C19804310082020000AA03257254008200002000
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 "(2Z)-2-(1-benzyl-2H-tetrazol-5-ylidene)benzo[g]quinoxalin-
3-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 "(2Z)-2-[1-(phenylmethyl)-2H-tetrazol-5-ylidene]-3-benzo[g]
quinoxalinone"
},
{
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 "(2Z)-2-(1-benzyl-2H-tetrazol-5-ylidene)benzo
[g]quinoxalin-3-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 "(2Z)-2-(1-benzyl-2H-tetrazol-5-ylidene)benzo[g]quinoxalin-
3-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 "(2Z)-2-[1-(phenylmethyl)-2H-1,2,3,4-tetrazol-5-ylidene]ben
zo[g]quinoxalin-3-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 "(2Z)-2-(1-benzyl-2H-tetrazol-5-ylidene)benzo[g]quinoxalin-
3-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/C20H14N6O/c27-20-18(19-23-24-25-26(19)12-13-6-2-1
-3-7-13)21-16-10-14-8-4-5-9-15(14)11-17(16)22-20/h1-11H,12H2,(H,23,25)/b19-18+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BBQJOKRMROZPPG-VHEBQXMUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 31, 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 "354.12290909"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H14N6O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "354.4"
},
{
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=C5C=CC=CC5=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=C5C=CC=CC5=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 "354.12290909"
}
},
count {
heavy-atom 27,
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
}
}
}