56074635
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
8
8
8
8
8
8
7
7
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
5
-1
8
1
1
1
2
3
3
4
5
6
7
7
7
8
9
9
9
9
10
10
11
11
13
13
14
15
15
16
16
17
17
18
19
20
20
21
21
22
24
24
24
25
25
25
18
24
12
23
25
23
8
8
11
12
28
14
10
12
26
27
14
15
13
16
17
23
20
21
29
19
30
18
31
19
32
22
33
22
34
35
36
37
38
39
40
41
1
1
2
1
1
2
1
2
1
1
1
1
1
1
1
1
1
2
2
1
1
1
2
1
1
2
1
2
1
1
1
1
1
2
1
1
1
1
1
1
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
5.4641
7.1962
2.866
3.732
6.3301
5.4641
5.4641
6.3301
6.3301
7.1962
5.4641
6.3301
4.5981
7.1962
8.0622
6.3301
4.5981
5.4641
6.3301
8.0622
8.9282
8.9282
3.732
6.3301
2
6.1181
5.7196
4.9272
8.0622
6.8671
4.0611
6.8671
8.0622
9.4651
9.4651
6.0201
6.8671
6.6401
2.31
1.4631
1.69
-4
0
-1.5
0
4.5
3
0
3.5
1.5
2
-1
0.5
-1.5
3
1.5
-1.5
-2.5
-3
-2.5
3.5
2
3
-1
-4.5
-1
2.0826
1.3923
0.31
0.88
-1.19
-2.81
-2.81
4.12
1.69
3.31
-5.0369
-4.81
-3.9631
-0.4631
-0.69
-1.5369
8
8
8
8
8
8
8
8
8
8
8
8
10
10
11
11
13
14
15
16
17
18
20
21
14
15
13
16
17
20
21
19
18
19
22
22
0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
492
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B3800000000000000000000000000000000000000306000000000000000014000001E00140000000C0C81980232CE82D04400890225D25B00820800252200288801066CCA0C263AC4B59B8431A866D411C8E9C7FEC8B08E00400100000200000080020000040000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
methyl 5-methoxy-2-[[2-(2-nitrophenyl)acetyl]amino]benzoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
5-methoxy-2-[[2-(2-nitrophenyl)-1-oxoethyl]amino]benzoic acid methyl ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
methyl 5-methoxy-2-[[2-(2-nitrophenyl)acetyl]amino]benzoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
methyl 5-methoxy-2-[2-(2-nitrophenyl)ethanoylamino]benzoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
5-methoxy-2-[[2-(2-nitrophenyl)acetyl]amino]benzoic acid methyl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C17H16N2O6/c1-24-12-7-8-14(13(10-12)17(21)25-2)18-16(20)9-11-5-3-4-6-15(11)19(22)23/h3-8,10H,9H2,1-2H3,(H,18,20)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
OPCFVZKCJTZXAF-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
344.100836
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C17H16N2O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
344.31874
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=CC(=C(C=C1)NC(=O)CC2=CC=CC=C2[N+](=O)[O-])C(=O)OC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=CC(=C(C=C1)NC(=O)CC2=CC=CC=C2[N+](=O)[O-])C(=O)OC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
110
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
344.100836
25
0
0
0
0
0
0
0
1
9