60193635
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
16
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
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
3
4
4
5
5
5
6
6
6
7
7
7
8
8
9
9
9
9
10
10
11
11
12
12
12
13
13
13
14
14
14
16
16
17
17
18
18
19
19
19
19
21
22
22
23
23
23
24
24
24
25
25
25
26
26
26
27
27
28
28
29
29
30
30
33
33
34
35
35
35
31
33
20
22
64
32
35
10
14
20
16
17
25
15
21
48
31
34
10
11
12
13
36
37
15
18
16
38
41
17
39
40
15
22
42
45
46
43
44
21
28
20
23
24
47
29
49
50
26
53
54
27
51
52
31
55
56
27
57
58
59
60
30
61
32
62
32
63
34
65
66
67
68
69
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
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
1
1
1
1
1
2
1
2
1
1
1
2
1
1
1
1
1
14
5
15
22
42
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
9.0422
8.9946
6.3966
2.411
8.1286
7.2626
5.4503
8.2331
7.2626
8.1286
6.3966
6.3966
8.1286
7.2626
6.3966
6.3966
8.1286
5.4503
9.8606
8.9946
4.8667
7.2626
9.9652
10.7742
7.2626
10.9433
11.4433
5.043
3.8353
4.014
8.1286
3.406
9.7113
9.2113
2
8.3406
8.7392
6.1845
8.7392
8.3406
5.786
7.7995
8.3406
8.7392
5.786
6.1845
9.8931
5.2577
7.8732
7.4746
11.2758
10.4642
9.3452
9.9004
6.652
7.0505
10.7517
11.5097
11.9449
11.8582
5.4128
3.4771
3.7635
6.3966
10.3279
9.4634
1.4348
1.7452
2.5652
-2.802
3.2912
3.7912
0.1576
1.7912
-1.7088
2.096
-4.2033
0.2912
0.7912
0.7912
-0.2088
-0.2088
2.2912
1.7912
-1.2088
-1.2088
0.4865
1.7912
2.2912
1.2912
3.2912
0.7967
2.198
-2.7088
0.5888
1.4548
-0.4655
1.1998
-0.5808
-3.2088
0.2575
-3.5452
-4.4112
-0.754
0.2086
0.8989
0.3738
-0.3164
0.3738
-0.3164
2.6012
-1.7914
-1.1011
-1.1011
-1.7914
2.4104
2.6853
3.1836
3.8738
2.5624
2.7349
0.7967
0.1801
-2.6011
-3.2914
-0.0009
0.3366
1.0904
1.9156
-0.9632
1.7058
-1.1479
4.4112
-3.4804
-4.9776
-0.4991
-1.3192
-1.0088
8
8
8
8
8
8
8
8
5
8
8
8
8
8
8
8
1
1
7
7
8
8
11
11
14
18
18
21
28
29
30
33
31
33
15
21
31
34
15
18
22
21
28
29
30
32
32
34
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
757
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
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
00000371F07BB0004000000000000000000000000001E2C400003C588000000000005801FC00001E04100800000F2CE5DE06BEC7F3C99608AC033577540082F8A0712A3848D92D3E6C980E76F2C4B19B94702866D619F8E80798D8F30FA0000002000200004000000400040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
cyclopentyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methanone
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
cyclopentyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(2-thiazolylmethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanone
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
cyclopentyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(1,3-thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methanone
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
cyclopentyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(1,3-thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methanone
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
cyclopentyl-[(1S)-7-methoxy-1-methylol-1'-(thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-$b-carboline-4,4'-piperidine]-2-yl]methanone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C27H34N4O3S/c1-34-19-6-7-20-21(14-19)29-25-22(16-32)31(26(33)18-4-2-3-5-18)17-27(24(20)25)8-11-30(12-9-27)15-23-28-10-13-35-23/h6-7,10,13-14,18,22,29,32H,2-5,8-9,11-12,15-17H2,1H3/t22-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
VTFHTYBKKRIMCM-JOCHJYFZSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
494.235162
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C27H34N4O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
494.64886
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC2=C(C=C1)C3=C(N2)C(N(CC34CCN(CC4)CC5=NC=CS5)C(=O)C6CCCC6)CO
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)CC5=NC=CS5)C(=O)C6CCCC6)CO
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
110
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
494.235162
35
1
1
0
0
0
0
0
1
1