60194007
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
9
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
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
1
1
1
2
2
3
4
4
5
5
5
6
6
6
7
7
7
8
8
8
8
9
9
10
10
11
11
11
12
12
12
13
14
14
15
15
16
16
17
17
18
19
19
19
20
20
21
21
21
21
23
23
23
24
24
24
25
25
26
26
26
27
27
27
28
28
29
29
30
30
31
31
33
34
34
35
35
36
36
37
38
38
38
33
20
69
22
32
38
9
14
19
15
16
22
13
18
26
9
10
11
12
39
40
13
17
15
43
44
16
41
42
14
20
45
48
49
46
47
18
25
29
30
50
51
52
53
22
23
24
54
27
57
58
28
55
56
31
59
60
61
62
28
65
66
63
64
32
67
33
34
32
68
35
36
70
37
71
37
72
73
74
75
76
1
1
1
2
1
1
1
1
1
1
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
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
2
1
1
2
1
1
2
1
1
1
1
2
1
1
1
1
1
14
5
20
13
45
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
64
65
66
67
68
69
70
71
72
73
74
75
76
9.1675
8.3015
6.5695
2.584
8.3015
7.4355
5.6232
7.4355
8.3015
6.5695
6.5695
8.3015
6.5695
7.4355
6.5695
8.3015
5.6232
5.0396
9.1675
7.4355
8.3015
7.4355
8.406
9.2151
5.2159
5.3126
9.3842
9.8842
4.0082
10.0336
4.1869
3.579
10.0336
10.8996
10.8996
11.7656
11.7656
2
8.5136
8.9121
8.9121
8.5136
6.3574
5.9589
7.9724
8.5136
8.9121
5.9589
6.3574
9.5661
8.769
7.2234
6.8249
8.334
9.7166
8.9051
7.786
8.3412
5.5857
5.9019
5.12
4.7233
10.3858
10.2991
9.1926
9.9506
3.6501
3.9364
8.3015
10.8996
10.8996
12.3026
12.3026
2.5033
1.6379
1.4967
0.2912
3.7912
-3.2088
0.1576
1.7912
-1.7088
2.096
0.2912
0.7912
0.7912
-0.2088
-0.2088
1.7912
2.2912
-1.2088
-1.2088
0.4865
1.2912
2.2912
3.2912
-3.2088
-2.7088
-4.2033
-2.802
-0.4655
3.0465
-4.4112
-3.5452
1.1998
1.7912
-0.5808
0.2575
0.7912
2.2912
0.2912
1.7912
0.7912
0.9694
0.2086
0.8989
-0.3164
0.3738
0.3738
-0.3164
2.6012
-1.7914
-1.1011
-1.1011
-1.7914
2.7662
2.7662
3.8738
3.1836
-2.5896
-2.4376
-2.2651
-4.2033
-4.8199
-0.9632
3.2391
3.6358
2.8539
-3.9096
-3.0844
-5.0009
-4.6634
1.7058
-1.1479
4.4112
2.9112
-0.3288
2.1012
0.4812
1.3315
1.4727
0.6074
8
8
8
8
6
8
8
8
8
8
8
8
8
8
8
8
8
7
7
10
10
14
17
17
18
25
29
30
30
31
33
34
35
36
13
18
13
17
20
18
25
29
31
32
33
34
32
35
36
37
37
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
829
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07B31000000000000000000000000000001E20000003C788100000000005801F400001F00000800000F2CE19E0E32C6F30C1600A8032572540082882021222008D8213E6C980E76F2C4B19B94702866C619D8E80798D8F30FA0000002000200004000000400040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
cyclopentyl-[(1R)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
cyclopentyl-[(1R)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanone
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
cyclopentyl-[(1R)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
cyclopentyl-[(1R)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
cyclopentyl-[(1R)-2-(2-fluorobenzyl)-7-methoxy-9-methyl-1-methylol-spiro[1,3-dihydro-$b-carboline-4,4'-piperidine]-1'-yl]methanone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C31H38FN3O3/c1-33-26-17-23(38-2)11-12-24(26)28-29(33)27(19-36)35(18-22-9-5-6-10-25(22)32)20-31(28)13-15-34(16-14-31)30(37)21-7-3-4-8-21/h5-6,9-12,17,21,27,36H,3-4,7-8,13-16,18-20H2,1-2H3/t27-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
TYIAWPZZNLZKEP-MHZLTWQESA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
519.28972
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C31H38FN3O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
519.650123
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CN1C2=C(C=CC(=C2)OC)C3=C1C(N(CC34CCN(CC4)C(=O)C5CCCC5)CC6=CC=CC=C6F)CO
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)C(=O)C5CCCC5)CC6=CC=CC=C6F)CO
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
57.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
519.28972
38
1
1
0
0
0
0
0
1
1