1710956
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
17
8
8
8
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
1
2
2
3
4
5
5
5
6
6
7
7
8
8
8
9
9
10
10
11
11
12
12
12
13
13
13
15
15
16
16
18
18
20
20
20
21
21
22
17
13
19
14
19
6
14
23
7
10
11
12
9
16
19
18
20
15
24
17
25
26
27
28
14
29
30
17
31
21
32
22
33
34
35
36
22
37
38
1
1
1
2
2
1
1
1
2
1
1
1
1
2
1
2
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
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
3.732
5.4641
5.4641
4.5981
3.732
3.732
2.866
6.3301
7.1962
4.5981
2.866
2
4.5981
4.5981
4.5981
6.3301
3.732
8.0622
5.4641
7.1962
7.1962
8.0622
3.1951
5.135
2.3291
2.31
1.4631
1.69
4.386
3.9875
5.135
5.7932
8.5991
6.5762
7.1962
7.8162
7.1962
8.5991
-4.5
1.5
-0.5
3
-0.5
-1.5
-2
3
2.5
-2
-3
-1.5
1
0
-3
4
-3.5
3
2.5
1.5
4.5
4
-0.19
-1.69
-3.31
-0.9631
-1.19
-2.0369
1.5826
0.8923
-3.31
4.31
2.69
1.5
0.88
1.5
5.12
4.31
8
8
8
8
8
8
8
8
8
8
8
8
6
6
7
8
8
9
10
11
15
16
18
21
7
10
11
9
16
18
15
17
17
21
22
22
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
401
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
3
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07A3000040000000000000000000000000000000000306000000000000000014000001E02100000000C0AA1982232C882C00400880225D25802820000250700088801406EC80A2632C1B79D87310864D401D8E98798C8A08E80004020001200000000804000240000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
[2-(4-chloro-2-methyl-anilino)-2-oxo-ethyl] 2-methylbenzoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-methylbenzoic acid [2-(4-chloro-2-methylanilino)-2-oxoethyl] ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-methylbenzoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
[2-[(4-chloranyl-2-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 2-methylbenzoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-methylbenzoic acid [2-(4-chloro-2-methyl-anilino)-2-keto-ethyl] ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C17H16ClNO3/c1-11-5-3-4-6-14(11)17(21)22-10-16(20)19-15-8-7-13(18)9-12(15)2/h3-9H,10H2,1-2H3,(H,19,20)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
QPNWQSJFVYGWBG-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
317.081871
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C17H16ClNO3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
317.76684
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC=CC=C1C(=O)OCC(=O)NC2=C(C=C(C=C2)Cl)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC=CC=C1C(=O)OCC(=O)NC2=C(C=C(C=C2)Cl)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
55.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
317.081871
22
0
0
0
0
0
0
0
1
3