2179847
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
8
8
8
7
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
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
4
-1
6
-1
11
1
12
1
1
1
2
3
4
5
6
7
8
8
9
9
9
10
10
10
11
12
13
13
14
15
16
16
17
17
18
19
19
20
21
21
22
22
23
23
24
25
26
26
26
28
28
28
30
31
32
32
33
33
34
34
35
35
36
36
37
38
38
39
14
15
27
29
11
11
12
12
13
15
17
27
47
21
29
48
30
31
14
18
19
16
22
23
18
20
40
20
41
42
24
25
24
43
25
44
45
46
27
30
32
29
31
33
34
36
35
49
38
50
37
51
37
52
39
53
54
39
55
56
1
1
2
2
1
2
1
2
1
2
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
2
1
1
2
1
1
1
2
1
1
1
1
1
2
1
1
2
2
2
1
1
1
1
1
1
2
1
1
1
1
2
1
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
9.0084
4.5981
13.592
2
3.732
15.592
14.092
9.0084
5.4641
13.592
2.866
15.092
8.0622
8.0622
9.592
10.592
6.3301
7.1962
7.1962
6.3301
12.592
11.092
11.092
12.092
12.092
3.732
4.5981
15.092
14.092
2.866
15.592
3.732
15.592
2
2.866
16.592
2
16.592
17.092
7.1962
7.1962
5.7932
10.782
10.782
12.402
12.402
5.4641
13.902
4.269
15.282
1.4631
2.866
16.902
1.4631
16.902
17.712
-0.3227
-0.0179
-1.25
-0.5179
-0.5179
-2.982
-2.116
1.2868
1.482
0.4821
-0.0179
-2.116
0.9821
-0.0179
0.4821
0.4821
0.9821
1.482
-0.5179
-0.0179
0.4821
1.3481
-0.384
1.3481
-0.384
1.482
0.9821
-0.384
-0.384
0.9821
-1.25
2.482
0.4821
1.482
2.982
-1.25
2.482
0.4821
-0.384
2.1021
-1.138
-0.3279
1.885
-0.9209
1.885
-0.9209
2.1021
1.019
2.792
1.019
1.172
3.602
-1.7869
2.792
1.019
-0.384
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
8
8
13
13
14
16
16
17
17
19
21
21
22
23
26
26
28
28
30
31
32
33
34
35
36
38
14
15
13
15
14
18
19
22
23
18
20
20
24
25
24
25
30
32
31
33
34
36
35
38
37
37
39
39
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
915
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB8000000000000000000000000000001600000003060C180000000005801F400001E00140000000C0C819E0030C6B2D85440A903A57257048288202F6220289821B76CDA0E26BAC4F5FB8F3DA8E4D411D8E9C7BCD9239E08400000040210001080000008042000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-nitro-N-[4-[5-[(2-nitrobenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]benzamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-nitro-N-[4-[5-[[(2-nitrophenyl)-oxomethyl]amino]-1,3-benzoxazol-2-yl]phenyl]benzamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-nitro-N-[4-[5-[(2-nitrobenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]benzamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-nitro-N-[4-[5-[(2-nitrophenyl)carbonylamino]-1,3-benzoxazol-2-yl]phenyl]benzamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-nitro-N-[4-[5-[(2-nitrobenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]benzamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C27H17N5O7/c33-25(19-5-1-3-7-22(19)31(35)36)28-17-11-9-16(10-12-17)27-30-21-15-18(13-14-24(21)39-27)29-26(34)20-6-2-4-8-23(20)32(37)38/h1-15H,(H,28,33)(H,29,34)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
RVUZCBXRLIGBEL-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
523.112798
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C27H17N5O7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
523.45318
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)C3=NC4=C(O3)C=CC(=C4)NC(=O)C5=CC=CC=C5[N+](=O)[O-])[N+](=O)[O-]
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)C3=NC4=C(O3)C=CC(=C4)NC(=O)C5=CC=CC=C5[N+](=O)[O-])[N+](=O)[O-]
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
176
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
523.112798
39
0
0
0
0
0
0
0
1
8