PC-Compounds ::= {
{
id {
id cid 16424641
},
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,
44,
45,
46,
47,
48
},
element {
o,
o,
o,
o,
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,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
13,
14,
14,
16,
16,
17,
17,
18,
18,
18,
20,
20,
21,
21,
23,
23,
24,
24,
25,
26,
26,
28,
28,
29,
29,
30,
31,
31,
31
},
aid2 {
19,
25,
31,
22,
27,
6,
12,
17,
13,
32,
12,
15,
15,
22,
36,
19,
22,
39,
11,
12,
13,
14,
16,
18,
15,
19,
20,
21,
23,
24,
33,
34,
35,
25,
37,
26,
38,
28,
40,
29,
41,
27,
27,
42,
30,
43,
30,
44,
45,
46,
47,
48
},
order {
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 11,
ltop 10,
lbottom 14,
right 16,
rtop 20,
rbottom 21,
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,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48
},
conformers {
{
x {
{ 37817, 10, -4 },
{ 72622, 10, -4 },
{ 2, 10, 0 },
{ 55301, 10, -4 },
{ 73424, 10, -4 },
{ 7926, 10, -3 },
{ 55301, 10, -4 },
{ 37702, 10, -4 },
{ 28641, 10, -4 },
{ 63961, 10, -4 },
{ 55301, 10, -4 },
{ 63961, 10, -4 },
{ 73424, 10, -4 },
{ 46641, 10, -4 },
{ 46641, 10, -4 },
{ 55301, 10, -4 },
{ 7653, 10, -3 },
{ 7653, 10, -3 },
{ 37702, 10, -4 },
{ 63961, 10, -4 },
{ 46641, 10, -4 },
{ 28641, 10, -4 },
{ 69852, 10, -4 },
{ 86315, 10, -4 },
{ 63961, 10, -4 },
{ 46641, 10, -4 },
{ 55301, 10, -4 },
{ 72958, 10, -4 },
{ 89422, 10, -4 },
{ 82744, 10, -4 },
{ 72622, 10, -4 },
{ 8546, 10, -3 },
{ 82424, 10, -4 },
{ 78456, 10, -4 },
{ 70637, 10, -4 },
{ 37773, 10, -4 },
{ 69331, 10, -4 },
{ 41272, 10, -4 },
{ 23284, 10, -4 },
{ 63785, 10, -4 },
{ 90456, 10, -4 },
{ 41272, 10, -4 },
{ 68818, 10, -4 },
{ 95489, 10, -4 },
{ 8467, 10, -3 },
{ 78822, 10, -4 },
{ 72622, 10, -4 },
{ 66422, 10, -4 }
},
y {
{ 13627, 10, -4 },
{ 33282, 10, -4 },
{ -1696, 10, -3 },
{ 43282, 10, -4 },
{ -14766, 10, -4 },
{ -6719, 10, -4 },
{ -16718, 10, -4 },
{ -17065, 10, -4 },
{ -151, 10, -3 },
{ -1719, 10, -4 },
{ 3281, 10, -4 },
{ -11718, 10, -4 },
{ 1329, 10, -4 },
{ -1719, 10, -4 },
{ -11718, 10, -4 },
{ 13282, 10, -4 },
{ -24271, 10, -4 },
{ 10834, 10, -4 },
{ 3628, 10, -4 },
{ 18282, 10, -4 },
{ 18282, 10, -4 },
{ -11927, 10, -4 },
{ -31714, 10, -4 },
{ -26333, 10, -4 },
{ 28282, 10, -4 },
{ 28282, 10, -4 },
{ 33282, 10, -4 },
{ -41219, 10, -4 },
{ -35838, 10, -4 },
{ -43282, 10, -4 },
{ 43282, 10, -4 },
{ -6719, 10, -4 },
{ 8908, 10, -4 },
{ 16727, 10, -4 },
{ 1276, 10, -3 },
{ -23265, 10, -4 },
{ 15182, 10, -4 },
{ 15182, 10, -4 },
{ 161, 10, -3 },
{ -30436, 10, -4 },
{ -21719, 10, -4 },
{ 31382, 10, -4 },
{ -45834, 10, -4 },
{ -37117, 10, -4 },
{ -49175, 10, -4 },
{ 43282, 10, -4 },
{ 49482, 10, -4 },
{ 43282, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
9,
10,
10,
11,
14,
14,
17,
17,
23,
24,
28,
29
},
aid2 {
12,
15,
15,
22,
19,
22,
11,
12,
14,
15,
19,
23,
24,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 11, 10, 2 }
},
{
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 3
},
{
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 '00000371E07BB8000000000000000000000000000001000000003040
81000000000040810000001E00180000000C0C81900233C082E20400A802A7727402820C012122
0019A8016064D8882032C0999584200868D522C8C9C71801000000000000000000000000000000
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 "(8E)-8-(3-methoxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)-6-me
thyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,6-triene-1
0,12-dione"
},
{
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 "(8E)-8-(3-methoxy-4-oxo-1-cyclohexa-2,5-dienylidene)-6-met
hyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,6-triene-10
,12-dione"
},
{
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 "(8E)-8-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene
)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-
1(9),2,6-triene-10,12-dione"
},
{
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 "(8E)-8-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-6-met
hyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,6-triene-10
,12-dione"
},
{
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 "(8E)-8-(3-methoxy-4-oxidanylidene-cyclohexa-2,5-dien-1-yli
dene)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,
6-triene-10,12-dione"
},
{
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 "(8E)-8-(4-keto-3-methoxy-cyclohexa-2,5-dien-1-ylidene)-6-m
ethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,6-triene-
10,12-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H17N5O4/c1-11-16-17(12-8-9-14(28)15(10-12)31-2
)18-19(24-22(30)25-21(18)29)23-20(16)27(26-11)13-6-4-3-5-7-13/h3-10,26H,1-2H3,
(H2,24,25,29,30)/b17-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HLFGUUCYEQARDW-SFQUDFHCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 11, 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 "415.12805404"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H17N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "415.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C2C(=C3C=CC(=O)C(=C3)OC)C4=C(NC(=O)NC4=O)N=C2N(N1)C5=C
C=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C2/C(=C\3/C=CC(=O)C(=C3)OC)/C4=C(NC(=O)NC4=O)N=C2N(N1)
C5=CC=CC=C5"
},
{
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 { 112, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "415.12805404"
}
},
count {
heavy-atom 31,
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
}
}
}