11636037
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
75
76
77
78
79
80
17
17
8
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
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
1
1
1
11
1
1
2
3
4
4
5
6
6
7
7
8
9
9
9
10
10
10
11
11
11
12
12
12
12
13
13
15
16
16
17
17
17
18
18
18
19
19
20
20
21
21
22
23
24
24
25
26
26
27
27
28
29
31
31
32
32
33
33
33
34
34
35
35
35
37
37
38
38
38
39
40
40
41
41
41
42
42
43
44
44
44
45
45
45
22
23
14
29
41
30
36
45
46
80
46
14
15
18
30
33
35
39
43
44
13
14
16
17
15
19
20
21
22
47
48
49
24
50
51
23
52
25
53
26
54
27
25
29
31
55
28
30
28
56
57
32
34
58
36
59
37
60
61
36
62
38
63
64
39
40
65
66
67
68
42
69
70
71
72
43
73
74
46
75
76
77
78
79
1
1
2
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
2
1
1
1
2
1
1
1
1
1
1
2
1
2
1
2
1
1
1
2
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
2
1
1
1
1
1
1
1
1
1
1
1
1
1
12
13
14
16
17
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
75
76
77
78
79
80
5.3387
2
7.1279
6.4763
9.0928
3.1836
15.8815
14.8659
5.5443
9.8001
13.2458
5.5443
4.5981
6.1279
4.5981
6.3543
5.2369
5.855
3.732
3.732
7.2672
6.2515
2.866
5.1871
2.866
8.0772
7.0616
7.9744
5.4978
8.99
4.2086
4.8299
10.7129
3.5408
9.6973
3.8514
11.5229
10.5073
12.4358
11.4201
6.787
12.2302
13.143
14.1587
2.2051
14.9687
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
10.3653
11.1582
2.9341
9.4264
9.101
10.8709
11.0095
10.1437
12.4995
10.8542
6.1976
6.9796
7.3763
12.1664
13.6452
13.8111
14.6039
2.3329
1.5984
2.0772
16.3838
3.4072
1.613
0.613
-3.0433
0.7792
-4.1194
2.4862
3.8892
-0.1917
2.3603
2.7164
1.4178
1.113
0.613
0.113
2.0041
2.3694
-1.1422
1.613
-0.387
1.5958
2.9988
1.113
-1.8865
0.113
2.1822
3.5852
3.1769
-2.837
1.7739
-1.6803
-3.5814
1.952
-2.4246
3.355
-3.3751
2.5384
3.9414
2.13
3.533
-3.9938
4.1194
3.7111
2.3081
-3.9132
2.8945
2.5599
2.9593
2.1788
-1.6301
-0.8502
2.233
-1.007
0.9791
-0.197
4.2019
3.5405
-1.091
-4.1707
1.4386
1.5205
-2.2968
3.9127
3.1851
3.4391
4.3049
4.4436
1.5133
3.7862
-4.1864
-4.5831
-3.8012
4.7362
4.0747
1.7947
1.8766
-3.3065
-3.7854
-4.5199
2.8497
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
11
11
12
13
13
15
16
16
19
20
21
22
23
24
24
26
27
29
31
32
34
37
37
40
42
39
43
17
15
19
20
21
22
23
25
26
27
25
29
31
28
28
32
34
36
36
39
40
42
43
1
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
1080
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
11
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07F38000600000000000000000000000001600000003C60C100000000005801D400001E02000800000E0EC19A263ECE930C1600A80235F75C0082882035272008D821BE6ED80E27F2C5F7BB84312867C615D8E9879CF8EE8FA4004228000B00004800845000160000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[3-[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-indolin-3-yl]benzoyl]-ethyl-amino]methyl]pyridin-1-ium-1-yl]acetic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[3-[[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-3-indolyl]phenyl]-oxomethyl]-ethylamino]methyl]-1-pyridin-1-iumyl]acetic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[3-[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]benzoyl]-ethylamino]methyl]pyridin-1-ium-1-yl]acetic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[3-[[[4-chloranyl-3-[5-chloranyl-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxidanylidene-indol-3-yl]phenyl]carbonyl-ethyl-amino]methyl]pyridin-1-ium-1-yl]ethanoic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[3-[[[4-chloro-3-[5-chloro-1-(2,4-dimethoxybenzyl)-2-keto-3-methyl-indolin-3-yl]benzoyl]-ethyl-amino]methyl]pyridin-1-ium-1-yl]acetic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C35H33Cl2N3O6/c1-5-39(19-22-7-6-14-38(18-22)21-32(41)42)33(43)23-9-12-29(37)27(15-23)35(2)28-16-25(36)10-13-30(28)40(34(35)44)20-24-8-11-26(45-3)17-31(24)46-4/h6-18H,5,19-21H2,1-4H3/p+1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
NVLRDCKMDMJZLK-UHFFFAOYSA-O
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
662.182466
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C35H34Cl2N3O6+
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
663.56696
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCN(CC1=C[N+](=CC=C1)CC(=O)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
1.7.4
OEChem
openeye.com
2011.09.13
CCN(CC1=C[N+](=CC=C1)CC(=O)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
3.384
Cactvs
xemistry.com
2011.09.13
100
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
662.182466
46
1
0
1
0
0
0
0
1
1