PC-Compounds ::= {
{
id {
id cid 53299661
},
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,
42,
43
},
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,
h,
h,
h,
h,
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,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
14,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
19,
20,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
21,
3,
9,
12,
6,
34,
13,
15,
6,
12,
16,
21,
9,
10,
26,
27,
28,
29,
11,
30,
31,
14,
32,
33,
13,
21,
35,
36,
37,
16,
19,
20,
18,
19,
22,
20,
23,
38,
39,
24,
40,
25,
41,
25,
42,
43
},
order {
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 12,
ltop 2,
lbottom 5,
right 13,
rtop 21,
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,
36,
37,
38,
39,
40,
41,
42,
43
},
conformers {
{
x {
{ 81962, 10, -4 },
{ 91113, 10, -4 },
{ 97775, 10, -4 },
{ 6426, 10, -3 },
{ 82968, 10, -4 },
{ 92742, 10, -4 },
{ 6426, 10, -3 },
{ 102752, 10, -4 },
{ 9323, 10, -3 },
{ 104869, 10, -4 },
{ 114391, 10, -4 },
{ 81962, 10, -4 },
{ 73321, 10, -4 },
{ 116508, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 73321, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 108947, 10, -4 },
{ 103591, 10, -4 },
{ 87034, 10, -4 },
{ 9239, 10, -3 },
{ 98673, 10, -4 },
{ 104029, 10, -4 },
{ 120586, 10, -4 },
{ 11523, 10, -3 },
{ 103944, 10, -4 },
{ 110448, 10, -4 },
{ 11782, 10, -3 },
{ 122567, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ -6786, 10, -4 },
{ 9665, 10, -4 },
{ 17122, 10, -4 },
{ 13802, 10, -4 },
{ 23646, 10, -4 },
{ 25763, 10, -4 },
{ -6891, 10, -4 },
{ -3162, 10, -4 },
{ -109, 10, -4 },
{ -12936, 10, -4 },
{ -15989, 10, -4 },
{ 13697, 10, -4 },
{ 8663, 10, -4 },
{ -25763, 10, -4 },
{ 8455, 10, -4 },
{ -1545, 10, -4 },
{ 8455, 10, -4 },
{ -1545, 10, -4 },
{ 13455, 10, -4 },
{ -6545, 10, -4 },
{ -1753, 10, -4 },
{ 13802, 10, -4 },
{ -6891, 10, -4 },
{ 8663, 10, -4 },
{ -1753, 10, -4 },
{ -2922, 10, -4 },
{ 2981, 10, -4 },
{ -349, 10, -4 },
{ -6252, 10, -4 },
{ -13176, 10, -4 },
{ -19079, 10, -4 },
{ -15749, 10, -4 },
{ -9846, 10, -4 },
{ 16497, 10, -4 },
{ -27075, 10, -4 },
{ -31822, 10, -4 },
{ -2445, 10, -3 },
{ 19655, 10, -4 },
{ -12745, 10, -4 },
{ 20001, 10, -4 },
{ -13091, 10, -4 },
{ 11784, 10, -4 },
{ -4874, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
16,
17,
17,
17,
18,
18,
22,
23,
24
},
aid2 {
16,
19,
20,
18,
19,
22,
20,
23,
24,
25,
25
}
}
}
}
}
},
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 { 866, 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 4
},
{
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 '00000371E07BA0000000000000000000000000000001000000002040
80000000000000800000001E00180000000C08C18004030002020000AA03257254008000002000
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 "(2Z)-2-(1-pentyl-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-pentyl-2H-tetrazol-5-ylidene)-3-benzo[g]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 "(2Z)-2-(1-pentyl-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-pentyl-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-pentyl-2H-1,2,3,4-tetrazol-5-ylidene)benzo[g]qui
noxalin-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-amyl-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/C18H18N6O/c1-2-3-6-9-24-17(21-22-23-24)16-18(25)2
0-15-11-13-8-5-4-7-12(13)10-14(15)19-16/h4-5,7-8,10-11H,2-3,6,9H2,1H3,(H,21,23
)/b17-16+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JLFMGLAFICRAIY-WUKNDPDISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "334.15420922"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H18N6O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "334.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCN1C(=C2C(=O)N=C3C=C4C=CC=CC4=CC3=N2)N=NN1"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCN1/C(=C/2\C(=O)N=C3C=C4C=CC=CC4=CC3=N2)/N=NN1"
},
{
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 "334.15420922"
}
},
count {
heavy-atom 25,
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
}
}
}