PC-Compounds ::= {
{
id {
id cid 71779695
},
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
},
element {
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
11,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23
},
aid2 {
10,
17,
8,
10,
26,
12,
17,
35,
9,
13,
10,
14,
15,
24,
9,
11,
16,
11,
18,
17,
25,
13,
20,
21,
27,
28,
29,
30,
31,
32,
19,
33,
19,
34,
36,
22,
37,
23,
38,
23,
39,
40
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 98622, 10, -4 },
{ 63981, 10, -4 },
{ 89962, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 107282, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 55321, 10, -4 },
{ 98622, 10, -4 },
{ 72641, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 115942, 10, -4 },
{ 107282, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 112651, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 119042, 10, -4 },
{ 121312, 10, -4 },
{ 112842, 10, -4 },
{ 101082, 10, -4 },
{ 107282, 10, -4 },
{ 113482, 10, -4 },
{ 58612, 10, -4 },
{ 86671, 10, -4 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ 156, 10, -2 },
{ -144, 10, -2 },
{ 6, 10, -2 },
{ -144, 10, -2 },
{ 56, 10, -2 },
{ 6, 10, -2 },
{ 56, 10, -2 },
{ 56, 10, -2 },
{ 6, 10, -2 },
{ 56, 10, -2 },
{ 6, 10, -2 },
{ -94, 10, -2 },
{ 6, 10, -2 },
{ 56, 10, -2 },
{ -94, 10, -2 },
{ 156, 10, -2 },
{ -94, 10, -2 },
{ 156, 10, -2 },
{ 206, 10, -2 },
{ -14747, 10, -4 },
{ 5947, 10, -4 },
{ -9608, 10, -4 },
{ 808, 10, -4 },
{ -25, 10, -2 },
{ -56, 10, -2 },
{ -56, 10, -2 },
{ 231, 10, -4 },
{ 87, 10, -2 },
{ 10969, 10, -4 },
{ -94, 10, -2 },
{ -156, 10, -2 },
{ -94, 10, -2 },
{ 187, 10, -2 },
{ 187, 10, -2 },
{ -206, 10, -2 },
{ 268, 10, -2 },
{ -20946, 10, -4 },
{ 12146, 10, -4 },
{ -12729, 10, -4 },
{ 3929, 10, -4 }
},
style {
annotation {
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,
8,
9,
12,
12,
13,
16,
18,
20,
21,
22
},
aid2 {
12,
17,
9,
13,
11,
16,
11,
18,
17,
13,
20,
21,
19,
19,
22,
23,
23
}
}
}
}
}
},
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 { 501, 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 3
},
{
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 3
},
{
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
80000000000000814000001E00100000000D0881980032C082C00000A803257254008200002102
000888012074980860B2C09591942008609400C8C8071889809E00000040000000200000008000
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-methyl-N-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]propanamide"
},
{
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-methyl-N-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-methyl-N-[3-(3-oxo-4H-quinoxalin-2-yl)phen
yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-methyl-N-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-methyl-N-[3-(3-oxidanylidene-4H-quinoxalin-2-yl)phenyl]p
ropanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[3-(3-keto-4H-quinoxalin-2-yl)phenyl]-2-methyl-propionam
ide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C18H17N3O2/c1-11(2)17(22)19-13-7-5-6-12(10-13)16-
18(23)21-15-9-4-3-8-14(15)20-16/h3-11H,1-2H3,(H,19,22)(H,21,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VVKWQXLDBFIVCW-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 { 26, 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 "307.132076794"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H17N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "307.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)C(=O)NC1=CC=CC(=C1)C2=NC3=CC=CC=C3NC2=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)C(=O)NC1=CC=CC(=C1)C2=NC3=CC=CC=C3NC2=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 { 706, 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 "307.132076794"
}
},
count {
heavy-atom 23,
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
}
}
}