9608104
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
35
17
17
8
8
8
7
7
7
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
2
3
4
4
5
6
7
7
7
8
8
9
9
10
10
10
11
12
12
13
13
14
14
15
16
17
18
18
19
19
20
20
20
21
22
22
24
26
26
27
27
15
21
23
11
20
24
25
14
24
34
9
17
25
38
11
12
17
13
15
28
16
29
18
19
16
30
31
21
32
22
33
26
35
36
23
23
37
25
27
39
40
41
1
1
1
1
1
2
2
1
1
1
1
2
1
1
2
1
1
1
2
1
2
1
2
1
1
1
1
1
1
2
1
1
1
1
2
1
1
1
2
1
1
1
8
-1
9
17
10
31
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
8.0622
10.6603
8.9282
4.5981
7.1962
8.9282
8.9282
7.1962
7.1962
6.3301
5.4641
7.1962
5.4641
8.9282
7.1962
6.3301
6.3301
9.7942
8.0622
3.732
9.7942
8.0622
8.9282
8.0622
8.0622
2.866
2
7.7331
4.9272
6.3301
5.7932
10.3312
7.5252
9.4651
3.3335
4.1306
7.5252
6.6592
2.866
1.4631
2
-5.25
4.25
5.25
-3.25
1.25
-0.75
1.25
-1.75
-0.75
-3.25
-3.75
-3.75
-4.75
2.25
-4.75
-5.25
-2.25
2.75
2.75
-3.75
3.75
3.75
4.25
0.75
-0.25
-3.25
-3.75
-3.44
-5.06
-5.87
-1.94
2.44
2.44
0.94
-4.225
-4.225
4.06
-0.44
-2.63
-3.44
-4.37
8
8
8
8
8
8
8
8
8
8
8
8
10
10
11
12
13
14
14
15
18
19
21
22
11
12
13
15
16
18
19
16
21
22
23
23
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
564
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
2
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
00000371C07B3000061000000000000000000000000000000000306000000000000000014000001E0258000001AC0EE1982630C682E20400A802357350009208002127041A8A40A66EB80C66A2C5B3BB963828E4DC11C8EA1790C0200E00104010020800040020802004100008000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
N'-[(E)-(2-allyloxy-5-bromo-phenyl)methyleneamino]-N-(3,4-dichlorophenyl)oxamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
N'-[(E)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)oxamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
N'-[(E)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)oxamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
N'-[(E)-(5-bromanyl-2-prop-2-enoxy-phenyl)methylideneamino]-N-(3,4-dichlorophenyl)ethanediamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
N'-[(E)-(2-allyloxy-5-bromo-benzylidene)amino]-N-(3,4-dichlorophenyl)oxamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C18H14BrCl2N3O3/c1-2-7-27-16-6-3-12(19)8-11(16)10-22-24-18(26)17(25)23-13-4-5-14(20)15(21)9-13/h2-6,8-10H,1,7H2,(H,23,25)(H,24,26)/b22-10+
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
ARDPUCUWHBZPGE-LSHDLFTRSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
468.959559
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C18H14BrCl2N3O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
471.13206
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C=CCOC1=C(C=C(C=C1)Br)C=NNC(=O)C(=O)NC2=CC(=C(C=C2)Cl)Cl
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C=CCOC1=C(C=C(C=C1)Br)/C=N/NC(=O)C(=O)NC2=CC(=C(C=C2)Cl)Cl
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
79.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
468.959559
27
0
0
0
1
1
0
0
1
4