PC-Compounds ::= {
{
id {
id cid 53299660
},
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
},
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,
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,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
19,
21,
21,
22,
22,
23,
23,
24
},
aid2 {
20,
3,
8,
11,
6,
27,
6,
11,
12,
18,
19,
20,
9,
10,
13,
15,
14,
16,
12,
20,
17,
25,
17,
26,
28,
29,
30,
31,
32,
33,
34,
19,
21,
22,
23,
35,
24,
36,
24,
37,
38
},
order {
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 11,
ltop 2,
lbottom 4,
right 12,
rtop 5,
rbottom 20,
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,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38
},
conformers {
{
x {
{ 63981, 10, -4 },
{ 65026, 10, -4 },
{ 74808, 10, -4 },
{ 73116, 10, -4 },
{ 4666, 10, -3 },
{ 79808, 10, -4 },
{ 4666, 10, -3 },
{ 60331, 10, -4 },
{ 65631, 10, -4 },
{ 50337, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 60936, 10, -4 },
{ 45642, 10, -4 },
{ 75624, 10, -4 },
{ 45038, 10, -4 },
{ 50942, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 64222, 10, -4 },
{ 39446, 10, -4 },
{ 77329, 10, -4 },
{ 75841, 10, -4 },
{ 81821, 10, -4 },
{ 75408, 10, -4 },
{ 50296, 10, -4 },
{ 41753, 10, -4 },
{ 3978, 10, -3 },
{ 48031, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ 28044, 10, -4 },
{ -1902, 10, -4 },
{ -3981, 10, -4 },
{ 12111, 10, -4 },
{ 8044, 10, -4 },
{ 4679, 10, -4 },
{ 28044, 10, -4 },
{ -10731, 10, -4 },
{ -19212, 10, -4 },
{ -1108, 10, -3 },
{ 8044, 10, -4 },
{ 13043, 10, -4 },
{ -28041, 10, -4 },
{ -19909, 10, -4 },
{ -18863, 10, -4 },
{ -26, 10, -2 },
{ -2839, 10, -3 },
{ 13043, 10, -4 },
{ 23044, 10, -4 },
{ 23044, 10, -4 },
{ 7697, 10, -4 },
{ 2839, 10, -3 },
{ 12835, 10, -4 },
{ 23252, 10, -4 },
{ -33299, 10, -4 },
{ -20126, 10, -4 },
{ -9645, 10, -4 },
{ -25059, 10, -4 },
{ -18646, 10, -4 },
{ -12666, 10, -4 },
{ 686, 10, -4 },
{ 2658, 10, -4 },
{ -5885, 10, -4 },
{ -33864, 10, -4 },
{ 1497, 10, -4 },
{ 3459, 10, -3 },
{ 9715, 10, -4 },
{ 26372, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
10,
13,
14,
18,
18,
19,
21,
22,
23
},
aid2 {
9,
10,
13,
14,
17,
17,
19,
21,
22,
23,
24,
24
}
}
}
}
}
},
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 { 747, 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 '00000371C07BA0000000000000000000000000000001000000003040
80000000000000810000001E00180000000C0881980033C082020000AA03257254008204002100
001CA800B044D8886022C0919184200860800248C8671080400E00000200000200000000040000
040000000000000000'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 "(3E)-3-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylidene]quino
xalin-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 "(3E)-3-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylidene]-2-qu
inoxalinone"
},
{
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 "(3E)-3-[1-(2,6-dimethylphenyl)-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 "(3E)-3-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylidene]quino
xalin-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 "(3E)-3-[1-(2,6-dimethylphenyl)-2H-1,2,3,4-tetrazol-5-ylide
ne]quinoxalin-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 "(3E)-3-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylidene]quino
xalin-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/C17H14N6O/c1-10-6-5-7-11(2)15(10)23-16(20-21-22-2
3)14-17(24)19-13-9-4-3-8-12(13)18-14/h3-9H,1-2H3,(H,20,22)/b16-14-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DUKZEIYWTYWJDV-PEZBUJJGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 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 "318.12290909"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H14N6O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "318.33"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C(=CC=C1)C)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 "CC1=C(C(=CC=C1)C)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 "318.12290909"
}
},
count {
heavy-atom 24,
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
}
}
}