60194056
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
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
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
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
20
21
21
22
22
22
23
24
24
25
25
25
26
26
28
28
28
29
29
30
30
30
31
31
32
32
33
33
33
34
34
35
35
36
19
60
20
23
27
33
10
14
20
15
16
23
13
18
22
9
10
11
12
13
17
37
38
16
39
40
15
41
42
14
19
43
46
47
44
45
18
21
24
48
49
25
26
50
51
52
53
28
27
54
29
55
56
27
57
30
58
59
31
32
61
62
63
34
64
35
65
66
67
68
36
69
36
70
71
1
1
2
2
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
1
1
2
1
1
1
1
1
2
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
2
1
1
1
1
14
5
13
19
43
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
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
6.3966
8.9946
6.3966
2.411
8.1286
7.2626
5.4503
7.2626
6.3966
8.1286
8.1286
6.3966
6.3966
7.2626
6.3966
8.1286
5.4503
4.8667
7.2626
8.9946
5.043
5.1397
7.2626
3.8353
9.8606
4.014
3.406
8.1286
10.7267
8.1286
10.7267
11.5927
2
11.5927
12.4587
12.4587
8.3406
8.7392
8.7392
8.3406
6.1845
5.786
7.7995
8.3406
8.7392
5.786
6.1845
7.8732
7.4746
5.4128
5.729
4.9471
4.5504
3.4771
9.4621
10.2592
3.7635
8.7392
8.3406
6.3966
7.5086
8.1286
8.7486
10.1897
11.5927
1.4348
1.7452
2.5652
11.5927
12.9957
12.9957
3.69
3.19
-3.31
0.0564
1.69
-1.81
1.9947
0.19
0.69
0.69
-0.31
-0.31
1.69
2.19
-1.31
-1.31
0.3853
1.19
3.19
2.19
-0.5667
2.9452
-2.81
1.0986
1.69
-0.682
0.1562
-3.31
2.19
-4.31
3.19
1.69
-0.8552
3.69
2.19
3.19
0.1074
0.7977
-0.4177
0.2726
0.2726
-0.4177
2.5
-1.8926
-1.2023
-1.2023
-1.8926
3.0823
3.7726
-1.0644
3.1379
3.5346
2.7526
1.6046
1.215
1.215
-1.2491
-3.4177
-2.7274
4.31
-4.31
-4.93
-4.31
3.5
1.07
-0.6004
-1.4204
-1.11
4.31
1.88
3.5
8
8
8
8
5
8
8
8
8
8
8
8
8
8
8
8
8
7
7
9
9
14
17
17
18
21
24
26
29
29
31
32
34
35
13
18
13
17
19
18
21
24
26
27
27
31
32
34
35
36
36
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
791
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
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
00000371F07B38000000000000000000000000000001600000003C788100000000005801F400001E00000800000E2CE19E0632C6F30C1600A8032572540082882021222008D8213E6C980E76F2C4B59B94702866C619D8E80798D8F38FA0000002000200004000000400040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(2-phenylacetyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]propan-1-one
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(1-oxo-2-phenylethyl)-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-1-propanone
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(2-phenylacetyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]propan-1-one
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(2-phenylethanoyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]propan-1-one
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[(1S)-7-methoxy-9-methyl-1-methylol-2-(2-phenylacetyl)spiro[1,3-dihydro-$b-carboline-4,4'-piperidine]-1'-yl]propan-1-one
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C29H35N3O4/c1-4-25(34)31-14-12-29(13-15-31)19-32(26(35)16-20-8-6-5-7-9-20)24(18-33)28-27(29)22-11-10-21(36-3)17-23(22)30(28)2/h5-11,17,24,33H,4,12-16,18-19H2,1-3H3/t24-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
BPKYTOXEFAPOSD-XMMPIXPASA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
489.262757
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C29H35N3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
489.6059
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC(=O)N1CCC2(CC1)CN(C(C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)CC5=CC=CC=C5
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)CC5=CC=CC=C5
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
75
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
489.262757
36
1
1
0
0
0
0
0
1
1