54649888
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
35
16
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
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
2
4
4
5
6
6
7
7
7
8
8
9
9
9
10
10
11
11
11
12
13
13
13
14
14
14
15
15
15
16
16
16
17
17
17
18
18
18
19
19
19
20
20
21
22
22
23
24
24
26
26
26
27
27
27
28
28
28
29
29
30
30
31
31
32
33
33
34
32
3
6
19
24
66
25
9
11
13
25
52
21
23
10
14
35
12
21
12
36
37
22
15
16
38
24
39
40
17
43
44
18
41
42
20
47
48
20
45
46
26
27
28
49
50
29
23
51
25
53
54
55
57
58
59
60
61
56
62
63
30
31
32
64
33
65
34
34
67
68
1
2
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
2
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
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
2
3
6
19
-1
1
1
9
6
10
14
35
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
8.0622
9.726
10.226
9.7422
3.732
8.726
4.5981
5.4641
8.1424
7.1962
8.1424
7.1962
3.732
8.453
2.866
3.732
2
2.866
10.226
2
6.3301
6.3301
5.4641
9.4315
4.5981
10.726
11.092
9.36
6.3301
7.1962
5.4641
7.1962
5.4641
6.3301
8.7549
7.8913
8.6798
3.732
8.4325
7.8392
3.9441
4.3426
3.2646
2.4675
2.4675
3.2646
1.788
1.3894
1.3894
1.788
6.3301
5.135
9.4521
10.0454
10.189
9.05
11.036
11.2629
11.402
11.6289
10.782
8.823
9.67
7.7331
4.9272
10.3489
4.9272
6.3301
4
0
0.866
2.912
-0.5
0
-2
0.5
0.8047
0.5
-0.8047
-0.5
-2.5
1.7552
-2
-3.5
-2.5
-4
-0.866
-3.5
1
-1
-0.5
1.9615
-1
-1.732
-0.366
-1.366
2
2.5
2.5
3.5
3.5
4
0.9009
-1.3716
-1.114
-1.88
2.3749
1.8426
-4.0826
-3.3923
-1.525
-1.525
-4.475
-4.475
-1.9174
-2.6077
-3.3923
-4.0826
-1.62
-2.31
1.3418
1.8741
-2.042
-0.8291
-2.269
-1.422
-0.903
-0.056
0.1709
-1.676
-1.903
2.19
2.19
3.0398
3.81
4.62
6
8
8
5
8
8
8
8
8
8
8
8
8
8
2
8
8
9
10
10
12
22
29
29
30
31
32
33
6
21
23
14
12
21
22
23
30
31
32
33
34
34
0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
727
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07B30004010000000000000000000000001600000003C608000000000005801C000001E0450480001AC28E1DE06328092C81202A80325725440C280202702240898A1B864F80870F2C0D5B1946108669600C8CB9798D9F38E80000010000000000000002000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3R)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-N-cyclohexyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3R)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-N-cyclohexyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3R)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-N-cyclohexyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3R)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-N-cyclohexyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3R)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-N-cyclohexyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C26H34BrN3O3S/c1-26(2,3)34(33)30-16-18-15-21(25(32)28-20-10-5-4-6-11-20)29-24(23(18)22(30)12-13-31)17-8-7-9-19(27)14-17/h7-9,14-15,20,22,31H,4-6,10-13,16H2,1-3H3,(H,28,32)/t22-,34-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
GOUONEUIFNIXIX-GMWXTNTRSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
547.150425
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C26H34BrN3O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
548.53546
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC(=CC=C3)Br)C(=O)NC4CCCCC4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC(=CC=C3)Br)C(=O)NC4CCCCC4
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
102
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
547.150425
34
2
2
0
0
0
0
0
1
2