PC-Compounds ::= {
{
id {
id cid 8256889
},
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,
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,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
4,
5,
5,
6,
7,
7,
7,
8,
9,
9,
10,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
27,
27,
28,
28,
29,
30,
30,
30
},
aid2 {
11,
13,
26,
30,
9,
11,
33,
8,
10,
31,
8,
12,
13,
11,
10,
16,
17,
14,
32,
15,
18,
19,
22,
23,
20,
34,
21,
35,
24,
36,
25,
37,
21,
38,
39,
27,
40,
28,
41,
26,
42,
26,
43,
29,
44,
29,
45,
46,
31,
47,
48
},
order {
double,
double,
single,
single,
single,
single,
single,
double,
single,
triple,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 7,
ltop 8,
lbottom 13,
right 12,
rtop 14,
rbottom 32,
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 {
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 37041, 10, -4 },
{ 37041, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 27981, 10, -4 },
{ 27981, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 77331, 10, -4 },
{ 54641, 10, -4 },
{ 37113, 10, -4 },
{ 37113, 10, -4 },
{ 54641, 10, -4 },
{ 68671, 10, -4 },
{ 22623, 10, -4 },
{ 22623, 10, -4 },
{ 97942, 10, -4 },
{ 83913, 10, -4 },
{ 40611, 10, -4 },
{ 54641, 10, -4 },
{ 111972, 10, -4 },
{ 97942, 10, -4 },
{ 111972, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 }
},
y {
{ -319, 10, -2 },
{ -269, 10, -2 },
{ 181, 10, -2 },
{ -319, 10, -2 },
{ -119, 10, -2 },
{ 381, 10, -2 },
{ -119, 10, -2 },
{ -169, 10, -2 },
{ -269, 10, -2 },
{ -169, 10, -2 },
{ -269, 10, -2 },
{ -19, 10, -2 },
{ -169, 10, -2 },
{ 31, 10, -2 },
{ -119, 10, -2 },
{ -32247, 10, -4 },
{ -11553, 10, -4 },
{ -19, 10, -2 },
{ 131, 10, -2 },
{ -27108, 10, -4 },
{ -16692, 10, -4 },
{ -169, 10, -2 },
{ -19, 10, -2 },
{ 31, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ -119, 10, -2 },
{ 31, 10, -2 },
{ -19, 10, -2 },
{ 281, 10, -2 },
{ 331, 10, -2 },
{ 12, 10, -2 },
{ -381, 10, -2 },
{ -38446, 10, -4 },
{ -5354, 10, -4 },
{ -81, 10, -2 },
{ 162, 10, -2 },
{ -30229, 10, -4 },
{ -13571, 10, -4 },
{ -231, 10, -2 },
{ 12, 10, -2 },
{ -0, 10, 0 },
{ 243, 10, -2 },
{ -15, 10, -1 },
{ 93, 10, -2 },
{ 12, 10, -2 },
{ 27023, 10, -4 },
{ 33926, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
8,
9,
9,
10,
14,
14,
15,
15,
16,
17,
18,
19,
20,
22,
23,
24,
25,
27,
28
},
aid2 {
9,
11,
8,
10,
11,
10,
16,
17,
18,
19,
22,
23,
20,
21,
24,
25,
21,
27,
28,
26,
26,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 779, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B30000000000000000000000000000000000000003060
C1000000000000815000001E00100000000C0CA1980230C682C00400B807A57254008208002522
00088801267CD80C6632C4B59B963928E4D411C8E9879DC8808E20000000000000204000000000
000040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[4-[(E)-3-oxo-2-(3-oxo-4H-quinoxalin-2-yl)-3-phenyl-prop
-1-enyl]phenoxy]acetonitrile"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[4-[(E)-3-oxo-2-(3-oxo-4H-quinoxalin-2-yl)-3-phenylprop-
1-enyl]phenoxy]acetonitrile"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[4-[(E)-3-oxo-2-(3-oxo-4H-quinoxalin-2-yl)
-3-phenylprop-1-enyl]phenoxy]acetonitrile"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[4-[(E)-3-oxo-2-(3-oxo-4H-quinoxalin-2-yl)-3-phenylprop-
1-enyl]phenoxy]acetonitrile"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[4-[(E)-3-oxidanylidene-2-(3-oxidanylidene-4H-quinoxalin
-2-yl)-3-phenyl-prop-1-enyl]phenoxy]ethanenitrile"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[4-[(E)-3-keto-2-(3-keto-4H-quinoxalin-2-yl)-3-phenyl-pr
op-1-enyl]phenoxy]acetonitrile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C25H17N3O3/c26-14-15-31-19-12-10-17(11-13-19)16-2
0(24(29)18-6-2-1-3-7-18)23-25(30)28-22-9-5-4-8-21(22)27-23/h1-13,16H,15H2,(H,2
8,30)/b20-16+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "STKXEDLADPQYAJ-CAPFRKAQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 41, 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 "407.12699141"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C25H17N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "407.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC=C(C=C1)C(=O)C(=CC2=CC=C(C=C2)OCC#N)C3=NC4=CC=CC=C4NC
3=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC=C(C=C1)C(=O)/C(=C/C2=CC=C(C=C2)OCC#N)/C3=NC4=CC=CC=C
4NC3=O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 916, 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 "407.12699141"
}
},
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
}
}
}