PC-Compounds ::= {
{
id {
id cid 56660897
},
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,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59
},
element {
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
21,
22,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
31,
31,
31
},
aid2 {
10,
15,
19,
10,
13,
14,
8,
15,
35,
12,
16,
19,
20,
23,
9,
10,
32,
11,
33,
34,
17,
18,
15,
36,
37,
21,
38,
39,
22,
40,
41,
20,
24,
25,
42,
26,
43,
23,
27,
44,
45,
46,
47,
48,
49,
31,
29,
50,
28,
51,
28,
52,
30,
53,
54,
30,
55,
56,
57,
58,
59
},
order {
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 9,
bottom 10,
below 32,
parity any,
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,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59
},
conformers {
{
x {
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 29061, 10, -4 },
{ 98622, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 76626, 10, -4 },
{ 68656, 10, -4 },
{ 49951, 10, -4 },
{ 40555, 10, -4 },
{ 4454, 10, -3 },
{ 57441, 10, -4 },
{ 61426, 10, -4 },
{ 50646, 10, -4 },
{ 42675, 10, -4 },
{ 75932, 10, -4 },
{ 89962, 10, -4 },
{ 4356, 10, -3 },
{ 41291, 10, -4 },
{ 4976, 10, -3 },
{ 349, 10, -2 },
{ 32631, 10, -4 },
{ 411, 10, -2 },
{ 29132, 10, -4 },
{ 89962, 10, -4 },
{ 103991, 10, -4 },
{ 29132, 10, -4 },
{ 103991, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 67081, 10, -4 },
{ 6935, 10, -3 },
{ 60881, 10, -4 }
},
y {
{ -25173, 10, -4 },
{ 9827, 10, -4 },
{ 19827, 10, -4 },
{ -25173, 10, -4 },
{ -5173, 10, -4 },
{ 19827, 10, -4 },
{ 39827, 10, -4 },
{ -10173, 10, -4 },
{ -5173, 10, -4 },
{ -20173, 10, -4 },
{ -10173, 10, -4 },
{ 9827, 10, -4 },
{ -35173, 10, -4 },
{ -20173, 10, -4 },
{ 4827, 10, -4 },
{ 24827, 10, -4 },
{ -20173, 10, -4 },
{ -5173, 10, -4 },
{ 24827, 10, -4 },
{ 34827, 10, -4 },
{ -40173, 10, -4 },
{ -25173, 10, -4 },
{ 34827, 10, -4 },
{ 1948, 10, -3 },
{ -25173, 10, -4 },
{ -10173, 10, -4 },
{ 40173, 10, -4 },
{ -20173, 10, -4 },
{ 24618, 10, -4 },
{ 35035, 10, -4 },
{ 39827, 10, -4 },
{ -3973, 10, -4 },
{ -424, 10, -4 },
{ -424, 10, -4 },
{ -8273, 10, -4 },
{ 10903, 10, -4 },
{ 4001, 10, -4 },
{ -40999, 10, -4 },
{ -34097, 10, -4 },
{ -15424, 10, -4 },
{ -15424, 10, -4 },
{ -23273, 10, -4 },
{ 1027, 10, -4 },
{ -34804, 10, -4 },
{ -43273, 10, -4 },
{ -45543, 10, -4 },
{ -19804, 10, -4 },
{ -28273, 10, -4 },
{ -30543, 10, -4 },
{ 1328, 10, -3 },
{ -31373, 10, -4 },
{ -7073, 10, -4 },
{ 46373, 10, -4 },
{ -23273, 10, -4 },
{ 21498, 10, -4 },
{ 38156, 10, -4 },
{ 34457, 10, -4 },
{ 42927, 10, -4 },
{ 45196, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
8,
11,
11,
16,
16,
17,
18,
19,
20,
24,
25,
26,
27,
29
},
aid2 {
16,
19,
20,
23,
9,
17,
18,
20,
24,
25,
26,
23,
27,
29,
28,
28,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 682, 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 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 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 8
},
{
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 '00000371E07BB0000000000000000000000000000000000000003060
80000000000000814000001E00100000000C28C1980432C083C00000A803257254008200002102
00088881987488086032C091B1942008609600C8C8071888808E00000000000000200000000000
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 "N,N-diethyl-2-[[2-(3-methyl-2-oxo-quinoxalin-1-yl)acetyl]a
mino]-3-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 "N,N-diethyl-2-[[2-(3-methyl-2-oxo-1-quinoxalinyl)-1-oxoeth
yl]amino]-3-phenylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N,N-diethyl-2-[[2-(3-methyl-2-oxoquinoxalin-
1-yl)acetyl]amino]-3-phenylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N,N-diethyl-2-[[2-(3-methyl-2-oxoquinoxalin-1-yl)acetyl]am
ino]-3-phenylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N,N-diethyl-2-[2-(3-methyl-2-oxidanylidene-quinoxalin-1-yl
)ethanoylamino]-3-phenyl-propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N,N-diethyl-2-[[2-(2-keto-3-methyl-quinoxalin-1-yl)acetyl]
amino]-3-phenyl-propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C24H28N4O3/c1-4-27(5-2)24(31)20(15-18-11-7-6-8-12
-18)26-22(29)16-28-21-14-10-9-13-19(21)25-17(3)23(28)30/h6-14,20H,4-5,15-16H2,
1-3H3,(H,26,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "URNYTFMHOBGYHV-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 { 25, 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 "420.21614077"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H28N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "420.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN(CC)C(=O)C(CC1=CC=CC=C1)NC(=O)CN2C3=CC=CC=C3N=C(C2=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN(CC)C(=O)C(CC1=CC=CC=C1)NC(=O)CN2C3=CC=CC=C3N=C(C2=O)C"
},
{
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 { 821, 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 "420.21614077"
}
},
count {
heavy-atom 31,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}