18753025
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
17
17
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
1
2
3
4
4
5
6
6
7
7
7
8
8
8
9
9
10
10
10
10
11
11
13
14
14
15
15
15
16
16
16
17
17
18
18
19
19
20
21
21
22
23
24
24
25
25
26
27
29
29
30
30
31
31
32
32
32
34
34
34
35
35
36
36
36
37
37
37
38
38
39
39
40
40
40
41
42
20
22
12
27
37
28
33
40
12
13
16
28
32
34
41
42
11
12
14
15
13
17
18
19
20
43
44
45
21
46
47
22
48
23
49
24
50
25
27
29
23
51
26
28
26
52
53
30
31
54
33
55
33
56
35
57
58
36
59
60
38
39
61
62
63
64
65
66
41
67
42
68
69
70
71
72
73
1
1
2
1
1
2
1
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
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
1
2
1
1
1
1
1
1
10
11
12
14
15
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
5.3387
2
7.1279
6.4763
9.0928
3.1836
5.5443
9.8001
13.143
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
3.8514
9.6973
11.5229
10.5073
6.787
12.4358
11.4201
2.2051
13.2458
12.2302
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
12.4995
10.8542
2.3329
1.5984
2.0772
13.8118
12.1664
3.4072
1.613
0.613
-3.0433
0.7792
-4.1194
-0.1917
2.3603
3.7111
1.4178
1.113
0.613
0.113
2.0041
2.3694
-1.1422
1.613
-0.387
1.5958
2.9988
-1.8865
1.113
0.113
2.1822
3.5852
3.1769
-2.837
1.7739
-1.6803
-3.5814
-2.4246
1.952
-3.3751
3.355
2.5384
3.9414
-3.9938
2.13
3.533
-3.9132
2.7164
4.1194
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
-2.2968
1.4386
1.5205
3.9127
3.1851
3.4391
4.3049
4.4436
-4.1864
-4.5831
-3.8012
1.5133
3.7862
-3.3065
-3.7854
-4.5199
2.4633
4.7362
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
9
9
10
11
11
13
14
14
17
18
19
20
21
21
22
24
25
27
29
30
31
35
35
38
39
41
42
15
13
17
18
19
20
22
23
24
25
27
29
23
26
26
30
31
33
33
38
39
41
42
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
935
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07F38000600000000000000000000000001600000003C60C100000000005801D400001E02000000000E0EC19A263EC693081400A8023577540082882035272008D8213E6ED80C2772C5B79B84312867C615C8E9879CF8EE8FA4004228000B00004800845000160000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-indolin-3-yl]-N-ethyl-N-(4-pyridylmethyl)benzamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-3-indolyl]-N-ethyl-N-(pyridin-4-ylmethyl)benzamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-(pyridin-4-ylmethyl)benzamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-chloranyl-3-[5-chloranyl-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxidanylidene-indol-3-yl]-N-ethyl-N-(pyridin-4-ylmethyl)benzamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-chloro-3-[5-chloro-1-(2,4-dimethoxybenzyl)-2-keto-3-methyl-indolin-3-yl]-N-ethyl-N-(4-pyridylmethyl)benzamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C33H31Cl2N3O4/c1-5-37(19-21-12-14-36-15-13-21)31(39)22-7-10-28(35)26(16-22)33(2)27-17-24(34)8-11-29(27)38(32(33)40)20-23-6-9-25(41-3)18-30(23)42-4/h6-18H,5,19-20H2,1-4H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
MSSSXIDMCSMMKQ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
603.169162
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C33H31Cl2N3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
604.52294
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCN(CC1=CC=NC=C1)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=CC=NC=C1)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
72
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
603.169162
42
1
0
1
0
0
0
0
1
1