20801164
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
17
16
8
8
8
8
8
8
8
7
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
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
1
1
2
2
3
4
4
5
5
6
7
7
8
8
9
10
10
10
11
11
11
12
12
12
13
14
14
14
15
15
15
16
16
16
17
17
18
18
19
19
19
20
20
20
21
21
21
22
23
24
24
25
25
26
27
27
27
28
28
29
29
30
31
31
32
33
33
35
36
37
37
38
38
39
39
39
40
40
43
43
43
44
44
44
41
36
41
22
13
35
34
37
34
37
42
42
43
42
17
18
19
14
22
55
23
24
27
30
15
16
45
17
48
49
18
46
47
52
53
50
51
20
21
54
59
60
61
56
57
58
23
25
26
28
26
62
29
30
63
64
32
65
31
66
33
32
34
67
35
68
36
38
39
69
40
70
71
72
73
41
74
44
75
76
77
78
79
1
1
1
2
1
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
37
5
7
39
69
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
6.804
8.4665
13.6901
10.5937
7.1962
8.0622
5.4641
3.732
4.5981
12.1901
13.6901
11.6065
11.4589
13.1901
13.6901
12.1901
13.1901
11.6901
11.6901
12.1901
10.6901
13.1901
12.1901
10.6603
11.6065
10.6603
11.9171
9.7942
9.7942
11.2493
8.9282
8.9282
10.2546
8.0622
9.8494
8.8716
6.3301
8.1274
6.3301
7.2622
7.4718
4.5981
2.866
2
13.8101
12.2977
11.6075
14.165
14.165
11.2151
11.2151
13.0824
13.7727
11.3801
14.3101
10.6901
10.0701
10.6901
11.6531
12.5001
12.727
11.7991
12.4641
12.2997
9.7942
9.7942
8.3913
9.9437
6.8671
8.1911
5.7101
6.3301
6.9501
6.6954
2.4675
3.2646
2.31
1.4631
1.69
5.1363
4.4948
0.9259
4.0387
-0.4401
-1.9401
-0.4401
-0.4401
-1.9401
-3.4042
-0.8061
0.8646
3.5372
-1.6722
-2.5382
-1.6722
-3.4042
-2.5382
-4.2702
-5.1363
-4.2702
0.0599
0.0599
0.5599
-0.7448
-0.4401
1.8152
1.0599
-0.9401
2.5595
-0.4401
0.5599
2.4566
-0.9401
3.3709
3.5805
-0.9401
2.9127
-1.9401
3.4142
4.3919
-0.9401
-0.9401
-0.4401
-1.6722
-1.0616
-1.4601
-2.9367
-2.1396
-2.1396
-2.9367
-4.0148
-3.6162
-3.7333
-0.8061
-3.6502
-4.2702
-4.8902
-5.4462
-5.6732
-4.8262
-1.3342
1.5231
2.3031
1.6799
-1.5601
0.8699
1.9202
-1.2501
2.296
-1.9401
-2.5601
-1.9401
3.163
-1.415
-1.415
0.0968
-0.1301
-0.977
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
3
8
8
2
2
4
4
12
12
13
23
24
24
25
26
28
29
30
31
33
36
37
38
40
36
41
13
35
23
24
30
25
26
28
26
29
32
31
33
32
35
38
39
40
41
0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1000
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
10
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
13
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07BB800440000000000000000000000000162C480003C400000000000005801FE00001E06140000000C2EF1DE2732CDF3DC1408AD03A5F25E008380A0272F3068D8B9BE6EDA1866FAE1F7BBB6318866D619ECE9C7BCD9E39E08000200000200001000040000040000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-ethoxycarbonyloxyethyl 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopropyl-4-piperidyl)carbamoyl]indole-5-carboxylate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-2-[oxo-[(1-propan-2-yl-4-piperidinyl)amino]methyl]-5-indolecarboxylic acid 1-ethoxycarbonyloxyethyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-ethoxycarbonyloxyethyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-ethoxycarbonyloxyethyl 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopropyl-4-piperidyl)carbamoyl]indole-5-carboxylic acid 1-carbethoxyoxyethyl ester
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C31H35ClN4O7S/c1-5-40-31(39)42-19(4)41-30(38)20-6-7-24-21(14-20)15-25(29(37)33-22-10-12-35(13-11-22)18(2)3)36(24)17-23-16-26(43-34-23)27-8-9-28(32)44-27/h6-9,14-16,18-19,22H,5,10-13,17H2,1-4H3,(H,33,37)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
GJTKAAFWJZWEPS-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
6.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
642.191498
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C31H35ClN4O7S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
643.1502
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)OC(C)OC(=O)C1=CC2=C(C=C1)N(C(=C2)C(=O)NC3CCN(CC3)C(C)C)CC4=NOC(=C4)C5=CC=C(S5)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)OC(C)OC(=O)C1=CC2=C(C=C1)N(C(=C2)C(=O)NC3CCN(CC3)C(C)C)CC4=NOC(=C4)C5=CC=C(S5)Cl
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
153
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
642.191498
44
1
0
1
0
0
0
0
1
2