53383356
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
8
8
8
8
7
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
4
4
5
5
5
6
6
7
7
7
8
9
9
9
10
10
11
11
12
14
15
16
16
17
17
18
18
19
19
20
21
21
22
23
23
24
24
25
25
26
27
27
28
28
29
29
30
30
31
32
32
33
33
36
36
36
12
13
20
31
34
36
9
10
12
14
15
13
25
42
35
11
13
37
14
16
17
18
15
19
20
21
38
23
39
24
40
22
41
27
22
43
44
26
45
26
46
28
29
35
30
47
32
48
33
49
31
50
51
34
52
34
53
54
55
56
2
2
1
1
1
1
1
1
1
1
2
1
1
1
3
1
1
1
1
2
2
1
1
2
1
1
1
1
1
2
1
1
1
2
2
1
1
2
1
1
1
2
1
1
1
1
1
1
2
1
2
1
1
2
1
1
1
1
1
1
9
5
11
13
37
3
1
1
5
255
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
4.5981
8.0622
4.4936
10.6603
6.3301
6.3301
7.1962
2
6.3301
7.1962
5.4641
5.4641
7.1962
7.1962
5.4641
8.0901
4.5981
5.4641
8.0901
4.5981
8.9962
8.9962
3.732
4.5981
8.0622
3.732
3.6845
8.9282
8.0622
3.0154
3.5154
9.7942
8.9282
9.7942
2.866
10.6603
6.8671
8.0829
4.5981
6.001
8.0829
6.6592
9.5319
9.5319
3.1951
4.5981
3.5556
8.9282
7.5252
2.3988
3.2632
10.3312
8.9282
10.0403
10.6603
11.2803
1.1488
0.1488
4.1433
-3.3512
1.1488
3.1488
-1.3512
-2.3512
0.1488
1.6488
-0.3512
1.6488
-0.3512
2.6488
2.6488
1.1141
0.1488
-1.3512
3.1834
3.1488
1.628
2.6696
-0.3512
-1.8512
-1.8512
-1.3512
2.742
-1.3512
-2.8512
3.4852
4.3512
-1.8512
-3.3512
-2.8512
-1.8512
-4.3512
0.4588
0.4942
0.7688
-1.6612
3.8034
-1.6612
1.3159
2.9817
-0.0412
-2.4712
2.1356
-0.7312
-3.1612
3.4204
4.9176
-1.5412
-3.9712
-4.3512
-4.9712
-4.3512
8
8
8
8
8
8
3
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
3
3
5
5
6
6
9
10
10
11
11
12
14
16
17
18
19
20
21
23
24
25
25
27
28
29
30
32
33
20
31
10
12
14
15
13
14
16
17
18
15
19
21
23
24
22
27
22
26
26
28
29
30
32
33
31
34
34
0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.12.21
881
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.12.21
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.12.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.12.21
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.12.21
00000371E07BB8000000000000000000000000000001200000003060C100000000000081D400001E00100000000C2CE1980632C683C00440B807AD72D404A20800252200088801AE7CD80CE6BECCB5BB963928E6F611C8E98FB8C8C08E40400000000000208080000000000040000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2011.12.21
2-(4-cyanophenyl)-2-[3-(2-furyl)-2-oxo-quinoxalin-1-yl]-N-(4-methoxyphenyl)acetamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2011.12.21
2-(4-cyanophenyl)-2-[3-(2-furanyl)-2-oxo-1-quinoxalinyl]-N-(4-methoxyphenyl)acetamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2011.12.21
2-(4-cyanophenyl)-2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]-N-(4-methoxyphenyl)acetamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2011.12.21
2-(4-cyanophenyl)-2-[3-(furan-2-yl)-2-oxidanylidene-quinoxalin-1-yl]-N-(4-methoxyphenyl)ethanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2011.12.21
2-(4-cyanophenyl)-2-[3-(2-furyl)-2-keto-quinoxalin-1-yl]-N-(4-methoxyphenyl)acetamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
InChI=1S/C28H20N4O4/c1-35-21-14-12-20(13-15-21)30-27(33)26(19-10-8-18(17-29)9-11-19)32-23-6-3-2-5-22(23)31-25(28(32)34)24-7-4-16-36-24/h2-16,26H,1H3,(H,30,33)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
ATRIAECGZFLNEI-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.12.21
4.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
476.148455
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
C28H20N4O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
476.4828
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2011.12.21
COC1=CC=C(C=C1)NC(=O)C(C2=CC=C(C=C2)C#N)N3C4=CC=CC=C4N=C(C3=O)C5=CC=CO5
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2011.12.21
COC1=CC=C(C=C1)NC(=O)C(C2=CC=C(C=C2)C#N)N3C4=CC=CC=C4N=C(C3=O)C5=CC=CO5
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.12.21
108
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
476.148455
36
1
0
1
0
0
0
0
1
3