11498193
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
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
17
17
8
8
8
8
8
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
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
1
1
1
1
1
1
1
1
1
1
7
-1
10
1
1
2
3
4
4
5
6
6
7
8
8
8
9
9
9
10
10
11
11
11
11
12
12
14
15
15
16
16
16
17
17
17
18
18
19
19
20
20
21
22
22
23
24
25
25
26
26
27
28
30
30
31
31
32
32
33
33
33
34
34
34
36
36
37
37
37
38
38
38
39
40
40
41
41
42
42
42
43
21
23
13
28
38
29
35
42
10
13
14
17
29
33
34
39
43
12
13
15
16
14
18
19
20
21
44
45
46
22
47
48
23
49
24
50
25
51
26
28
30
24
52
27
29
27
53
54
31
32
55
35
56
35
57
36
58
59
37
60
61
39
40
62
63
64
65
66
67
68
41
69
43
70
71
72
73
74
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
2
1
1
1
2
1
1
1
1
1
1
2
1
2
1
2
1
1
2
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
11
12
13
15
16
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
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
5.3387
2
7.1279
6.4763
9.0928
3.1836
12.1274
5.5443
9.8001
12.2302
5.5443
4.5981
6.1279
4.5981
6.3543
5.2369
5.855
3.732
3.732
7.2672
6.2515
5.1871
2.866
2.866
8.0772
7.0616
7.9744
5.4978
8.99
4.2086
4.8299
3.5408
10.7129
9.6973
3.8514
11.5229
10.5073
6.787
11.4201
12.4358
13.2458
2.2051
13.143
5.8269
5.0464
4.6469
6.2375
6.4019
3.732
3.732
7.3309
2.3291
6.9978
8.4766
4.016
5.0225
2.9341
10.3653
11.1582
9.4264
9.101
10.8709
11.0095
10.1437
6.1976
6.9796
7.3763
10.8542
12.4995
13.8118
2.3329
1.5984
2.0772
13.6452
2.9098
1.1157
0.1157
-3.5406
0.2818
-4.6168
4.6168
-0.6891
1.8629
3.6221
0.9204
0.6157
0.1157
-0.3843
1.5068
1.872
-1.6396
1.1157
-0.8843
1.0985
2.5015
-2.3839
0.6157
-0.3843
1.6849
3.0879
2.6796
-3.3344
1.2765
-2.1777
-4.0787
-2.922
1.4546
2.8576
-3.8725
2.041
3.444
-4.4911
3.0357
1.6327
2.2191
-4.4106
3.2138
2.0626
2.462
1.6814
-2.1275
-1.3476
1.7357
-1.5043
0.4818
-0.6943
3.7046
3.0431
-1.5883
-4.668
-2.7941
0.9412
1.0232
3.4154
2.6878
2.9418
3.8076
3.9462
-4.6838
-5.0805
-4.2985
3.2888
1.016
1.9659
-3.8039
-4.2827
-5.0172
3.5773
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
10
10
11
12
12
14
15
15
18
19
20
21
22
22
23
25
26
28
30
31
32
36
36
40
41
39
43
16
14
18
19
20
21
23
24
25
26
28
30
24
27
27
31
32
35
35
39
40
41
43
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
975
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07F38000600000000000000000000000001600000003C60C100000000005801D400001E02040000000E0EC19A263EC693181400A8023577540082882035272028D8213E6EDA0C27F2C5F79B84312867C615C8E9879CF8EE8FA4004228000B00004800845000160000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-indolin-3-yl]-N-ethyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]benzamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-3-indolyl]-N-ethyl-N-[(1-oxido-3-pyridin-1-iumyl)methyl]benzamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]benzamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-chloranyl-3-[5-chloranyl-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxidanylidene-indol-3-yl]-N-ethyl-N-[(1-oxidanidylpyridin-1-ium-3-yl)methyl]benzamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-chloro-3-[5-chloro-1-(2,4-dimethoxybenzyl)-2-keto-3-methyl-indolin-3-yl]-N-ethyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]benzamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C33H31Cl2N3O5/c1-5-36(18-21-7-6-14-37(41)19-21)31(39)22-9-12-28(35)26(15-22)33(2)27-16-24(34)10-13-29(27)38(32(33)40)20-23-8-11-25(42-3)17-30(23)43-4/h6-17,19H,5,18,20H2,1-4H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
AGTZYBLYSMPFHF-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
619.164076
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C33H31Cl2N3O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
620.52234
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCN(CC1=C[N+](=CC=C1)[O-])C(=O)C2=CC(=C(C=C2)Cl)C3(C4=C(C=CC(=C4)Cl)N(C3=O)CC5=C(C=C(C=C5)OC)OC)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCN(CC1=C[N+](=CC=C1)[O-])C(=O)C2=CC(=C(C=C2)Cl)C3(C4=C(C=CC(=C4)Cl)N(C3=O)CC5=C(C=C(C=C5)OC)OC)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
84.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
619.164076
43
1
0
1
0
0
0
0
1
1