23955822
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
8
8
8
7
7
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
2
2
3
3
4
4
4
5
5
5
6
6
7
7
7
8
8
8
9
9
9
10
10
10
11
11
12
12
12
13
13
13
14
14
15
15
17
17
18
19
19
19
20
21
21
22
22
23
25
25
25
26
26
26
16
23
25
24
26
6
14
19
6
16
18
7
8
10
12
15
9
11
27
13
17
28
11
29
30
31
32
16
33
34
14
35
36
37
38
20
39
18
21
22
20
40
41
42
23
43
24
44
24
45
46
47
48
49
50
2
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
1
1
2
2
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
6
4
5
7
8
1
1
7
6
10
12
15
1
1
8
6
9
11
27
1
1
9
8
13
17
28
1
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
7.26
7.8801
8.6639
3.7716
5.6194
4.6955
4.776
5.0615
4.6955
4.1309
4.2528
5.7429
3.7716
3.3889
3.9774
6.263
5.6194
6.002
2.9593
3.0629
6.2406
7.0326
7.2744
7.673
7.4938
9.2758
5.7126
4.6955
3.7736
3.5526
3.6373
4.0303
6.3024
5.5361
3.1569
3.6907
2.897
2.897
4.0488
2.3628
2.6908
2.5624
5.9968
7.2632
6.922
7.2544
8.0657
8.7853
9.6551
9.7662
-1.8319
2.2005
0.3081
-1.151
-1.151
-1.5337
-2.5245
-0.2271
1.0794
-1.7759
-0.7951
-2.7557
0.6967
-0.2271
-3.1229
-1.9086
0.6967
-0.2271
-1.7308
-2.7233
1.5328
-0.379
1.4048
0.4425
3.1229
1.0991
0.3193
1.9294
-2.2826
-1.5523
-0.8704
-0.2164
-3.0228
-3.3402
0.7777
1.3114
-0.6046
0.1503
-3.7388
-1.8997
-1.1719
-3.0893
2.1028
-0.9545
2.8834
3.6948
3.3624
1.4784
1.5895
0.7198
5
6
5
6
8
8
8
8
8
8
6
7
8
9
17
17
18
21
22
23
4
10
27
28
18
21
22
23
24
24
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
680
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
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
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B30000000000000000000000000000001E20000003C5881000000162C58B10000001E00000000000F0CC1980633C6830004008802255250008208002122000888010EEC888D2632C4B19B84302A6EC51BCAE827BCD8F38FA0400102000240004080020400048001000001000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C21H24N2O3/c1-25-17-10-14-13-5-9-22-8-3-6-20-7-4-15(13)21(20,22)23(19(24)12-20)16(14)11-18(17)26-2/h3,6,10-11,13,15H,4-5,7-9,12H2,1-2H3/t13-,15+,20-,21-/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
BOPPUHZKIKFBHH-GEOUXAIOSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
352.178693
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C21H24N2O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
352.42686
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=C(C=C2C(=C1)C3CCN4CC=CC56C4(C3CC5)N2C(=O)C6)OC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=C(C=C2C(=C1)[C@@H]3CCN4CC=C[C@]56[C@]4([C@@H]3CC5)N2C(=O)C6)OC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
42
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
352.178693
26
4
4
0
0
0
0
0
1
2