22394358
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
17
16
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
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
5
6
6
6
7
7
7
8
9
9
9
10
10
10
11
11
11
12
12
13
13
14
14
14
15
16
17
17
18
18
19
19
19
20
20
20
21
22
22
22
23
23
24
24
25
26
26
27
28
28
28
29
29
30
31
32
32
33
33
34
31
34
15
8
30
12
13
15
9
14
44
16
17
22
25
10
11
35
12
38
39
13
36
37
42
43
40
41
19
20
45
16
18
21
23
21
46
47
48
49
50
51
52
24
25
53
54
26
28
27
55
29
27
56
57
58
59
60
30
61
31
32
33
62
34
63
1
1
1
2
1
1
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
2
1
2
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
2
1
1
1
1
1
2
1
1
2
1
1
2
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
2
3.7794
9.3421
6.2458
9.3421
10.8421
7.2585
7.111
10.3421
9.3421
10.8421
8.8421
10.3421
11.8421
8.8421
7.8421
6.3123
7.2585
12.3421
12.3421
6.3123
7.5692
5.4463
5.4463
6.9014
4.5803
4.5803
5.4463
5.9066
5.5015
4.5237
4.1186
3.1238
2.9142
10.9621
11.3171
11.3171
8.7595
9.4498
10.9248
10.2345
8.3672
8.3672
10.5321
11.5321
7.4511
11.8052
12.6521
12.8791
12.8791
12.6521
11.8052
8.1161
7.9518
5.4463
4.0433
4.0433
6.0663
5.4463
4.8263
5.5957
4.4295
2.7098
2.8967
2.8004
0.8137
3.9265
-0.9184
-3.5165
0.7524
3.425
-2.6504
-2.6504
-1.7844
-1.7844
-0.9184
-3.5165
-0.0524
-0.0524
0.4476
-0.8571
-4.3825
-2.6504
-0.5524
1.7029
0.9476
-1.0524
2.4472
0.4476
-0.5524
1.9476
2.3444
3.2586
3.4682
4.3825
4.2797
3.3019
-2.6504
-2.1829
-1.3859
-2.8625
-3.261
-0.7063
-0.3078
-1.3859
-2.1829
-4.0534
-4.0534
-1.4464
-4.6925
-4.9194
-4.0725
-2.9604
-2.1135
-2.3404
1.4109
2.1908
-1.6724
0.7576
-0.8624
1.9476
2.5676
1.9476
1.808
4.9189
4.7412
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
2
2
4
4
7
7
8
16
17
17
18
21
23
24
25
26
29
31
32
33
31
34
8
30
16
17
25
18
21
23
21
24
26
27
29
27
30
32
33
34
0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
706
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07BB000440000000000000000000000000162C480003C400000000000005801FE00001E06140000000C2EC1DE2432C5F3DC1008AD03A57256008380A0272F3068D8B9BE6EDA0866FAE1D7B394318866D619E8C9C7BC89C09E00000200000200000000040000040000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-7-methyl-indol-2-yl]-[4-(isopropylamino)-1-piperidyl]methanone
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
[1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-7-methyl-2-indolyl]-[4-(propan-2-ylamino)-1-piperidinyl]methanone
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-methylindol-2-yl]-[4-(propan-2-ylamino)piperidin-1-yl]methanone
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
[1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-methyl-indol-2-yl]-[4-(propan-2-ylamino)piperidin-1-yl]methanone
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-7-methyl-indol-2-yl]-[4-(isopropylamino)piperidino]methanone
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C26H29ClN4O2S/c1-16(2)28-19-9-11-30(12-10-19)26(32)21-13-18-6-4-5-17(3)25(18)31(21)15-20-14-22(33-29-20)23-7-8-24(27)34-23/h4-8,13-14,16,19,28H,9-12,15H2,1-3H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
BBIKJABFWABRCZ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
5.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
496.169975
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C26H29ClN4O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
497.05206
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC=CC2=C1N(C(=C2)C(=O)N3CCC(CC3)NC(C)C)CC4=NOC(=C4)C5=CC=C(S5)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC=CC2=C1N(C(=C2)C(=O)N3CCC(CC3)NC(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
91.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
496.169975
34
0
0
0
0
0
0
0
1
1