PC-Compounds ::= {
{
id {
id cid 68862680
},
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,
n,
n,
n,
n,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
10,
12,
12,
13,
13,
14,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25
},
aid2 {
11,
15,
7,
8,
28,
11,
13,
16,
9,
14,
15,
43,
44,
9,
10,
26,
12,
15,
27,
11,
29,
30,
31,
18,
19,
14,
17,
20,
32,
33,
34,
21,
35,
23,
36,
24,
37,
22,
38,
22,
39,
40,
25,
41,
25,
42,
45
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 3,
top 9,
bottom 10,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 3,
top 15,
bottom 12,
below 27,
parity counterclockwise,
type tetrahedral
}
},
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 {
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 89962, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 81301, 10, -4 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 6935, 10, -3 },
{ 67272, 10, -4 },
{ 58612, 10, -4 },
{ 69541, 10, -4 },
{ 7801, 10, -3 },
{ 75741, 10, -4 },
{ 4046, 10, -3 },
{ 4666, 10, -3 },
{ 5286, 10, -3 },
{ 29132, 10, -4 },
{ 58612, 10, -4 },
{ 86671, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 58612, 10, -4 },
{ 86671, 10, -4 },
{ 95331, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 }
},
y {
{ -275, 10, -2 },
{ -75, 10, -2 },
{ 25, 10, -2 },
{ -275, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ -225, 10, -2 },
{ 175, 10, -2 },
{ -225, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -375, 10, -2 },
{ -27847, 10, -4 },
{ 225, 10, -2 },
{ 225, 10, -2 },
{ -7153, 10, -4 },
{ -22708, 10, -4 },
{ -12292, 10, -4 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ 375, 10, -2 },
{ -44, 10, -2 },
{ 106, 10, -2 },
{ 56, 10, -2 },
{ -17869, 10, -4 },
{ -156, 10, -2 },
{ -7131, 10, -4 },
{ -375, 10, -2 },
{ -437, 10, -2 },
{ -375, 10, -2 },
{ -34046, 10, -4 },
{ 194, 10, -2 },
{ 194, 10, -2 },
{ -954, 10, -4 },
{ -25829, 10, -4 },
{ -9171, 10, -4 },
{ 356, 10, -2 },
{ 356, 10, -2 },
{ 44, 10, -2 },
{ 137, 10, -2 },
{ 437, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
7,
8,
9,
12,
12,
13,
13,
14,
17,
18,
19,
20,
21,
23,
24
},
aid2 {
11,
13,
9,
14,
3,
3,
11,
18,
19,
14,
17,
20,
21,
23,
24,
22,
22,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 542, 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 "2021.10.14"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 5
},
{
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 "2021.10.14"
},
value binary '00000371E07BB0000000000000000000000000000000000000003060
80000000000000814000001E00100000000C28C1980432C083C00000A803257254008200002102
00088881B8748808603AC0D5B1942008609600C8C8071888808E00000000000000200000000000
000040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R)-2-[[(1R)-1-(4-methyl-3-oxo-quinoxalin-2-yl)ethyl]amin
o]-2-phenyl-acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R)-2-[[(1R)-1-(4-methyl-3-oxo-2-quinoxalinyl)ethyl]amino
]-2-phenylacetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R)-2-[[(1R)-1-(4-methyl-3-oxoquinoxalin-2-
yl)ethyl]amino]-2-phenylacetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R)-2-[[(1R)-1-(4-methyl-3-oxoquinoxalin-2-yl)ethyl]amino
]-2-phenylacetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R)-2-[[(1R)-1-(4-methyl-3-oxidanylidene-quinoxalin-2-yl)
ethyl]amino]-2-phenyl-ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R)-2-[[(1R)-1-(3-keto-4-methyl-quinoxalin-2-yl)ethyl]ami
no]-2-phenyl-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H20N4O2/c1-12(21-17(18(20)24)13-8-4-3-5-9-13)1
6-19(25)23(2)15-11-7-6-10-14(15)22-16/h3-12,17,21H,1-2H3,(H2,20,24)/t12-,17-/m
1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BSDOQQIFGMHCTL-SJKOYZFVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 21, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "336.15862589"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H20N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "336.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C1=NC2=CC=CC=C2N(C1=O)C)NC(C3=CC=CC=C3)C(=O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H](C1=NC2=CC=CC=C2N(C1=O)C)N[C@H](C3=CC=CC=C3)C(=O)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 878, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "336.15862589"
}
},
count {
heavy-atom 25,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}