PC-Compounds ::= {
{
id {
id cid 7186156
},
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
},
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,
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,
6,
6,
7,
7,
7,
8,
9,
10,
10,
11,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
26,
26,
27,
28,
28,
28
},
aid2 {
12,
19,
25,
28,
10,
12,
29,
8,
11,
9,
19,
32,
8,
9,
13,
12,
14,
11,
15,
16,
17,
30,
18,
31,
21,
33,
22,
34,
18,
35,
36,
20,
23,
24,
22,
37,
38,
25,
39,
26,
40,
27,
27,
41,
42,
43,
44,
45
},
order {
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 37041, 10, -4 },
{ 37041, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 27981, 10, -4 },
{ 27981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 57932, 10, -4 },
{ 37113, 10, -4 },
{ 37113, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 22623, 10, -4 },
{ 22623, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ -294, 10, -2 },
{ 206, 10, -2 },
{ 156, 10, -2 },
{ -294, 10, -2 },
{ -94, 10, -2 },
{ 56, 10, -2 },
{ -94, 10, -2 },
{ -144, 10, -2 },
{ 6, 10, -2 },
{ -244, 10, -2 },
{ -144, 10, -2 },
{ -244, 10, -2 },
{ -144, 10, -2 },
{ 56, 10, -2 },
{ -29747, 10, -4 },
{ -9053, 10, -4 },
{ -94, 10, -2 },
{ 6, 10, -2 },
{ 156, 10, -2 },
{ 206, 10, -2 },
{ -24608, 10, -4 },
{ -14192, 10, -4 },
{ 156, 10, -2 },
{ 306, 10, -2 },
{ 206, 10, -2 },
{ 356, 10, -2 },
{ 306, 10, -2 },
{ 206, 10, -2 },
{ -356, 10, -2 },
{ -206, 10, -2 },
{ 118, 10, -2 },
{ 25, 10, -2 },
{ -35946, 10, -4 },
{ -2854, 10, -4 },
{ -125, 10, -2 },
{ 37, 10, -2 },
{ -27729, 10, -4 },
{ -11071, 10, -4 },
{ 94, 10, -2 },
{ 337, 10, -2 },
{ 418, 10, -2 },
{ 337, 10, -2 },
{ 25969, 10, -4 },
{ 237, 10, -2 },
{ 15231, 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,
7,
7,
8,
9,
10,
10,
11,
13,
14,
15,
16,
17,
20,
20,
21,
23,
24,
25,
26
},
aid2 {
10,
12,
8,
11,
9,
13,
12,
14,
11,
15,
16,
17,
18,
21,
22,
18,
23,
24,
22,
25,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 62, 10, 1 }
},
{
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 4
},
{
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 2
},
{
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 4
},
{
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
C1000000000000815000001E00100000000C0C81980232C682C00400A803257254008208002522
00088801267CD80C66B2C4B59B94312864D411C8E987BEC8908E00000100000200200000020000
040040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-methoxy-N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]benzamide"
},
{
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 "3-methoxy-N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-methoxy-N-[2-(3-oxo-4H-quinoxalin-2-yl)phe
nyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-methoxy-N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-methoxy-N-[2-(3-oxidanylidene-4H-quinoxalin-2-yl)phenyl]
benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(3-keto-4H-quinoxalin-2-yl)phenyl]-3-methoxy-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H17N3O3/c1-28-15-8-6-7-14(13-15)21(26)24-17-10
-3-2-9-16(17)20-22(27)25-19-12-5-4-11-18(19)23-20/h2-13H,1H3,(H,24,26)(H,25,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "JSIBWKHPFPNVQZ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 32, 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 "371.12699141"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H17N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "371.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=CC=CC(=C1)C(=O)NC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=CC=CC(=C1)C(=O)NC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=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 { 798, 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 "371.12699141"
}
},
count {
heavy-atom 28,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}