54664473
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
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
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
10
11
11
12
12
13
14
14
15
15
15
17
17
18
19
19
20
20
20
21
22
22
23
23
23
24
24
24
25
25
26
26
26
27
27
27
28
28
29
29
30
30
31
31
32
33
33
34
35
35
35
14
52
16
18
32
35
9
11
15
12
13
18
16
23
51
9
10
12
36
13
37
11
14
38
16
39
40
41
17
42
43
20
44
45
21
46
19
21
22
47
48
49
50
24
25
29
53
54
26
55
56
27
57
28
58
59
28
60
61
62
63
30
31
32
64
33
65
34
34
66
67
68
69
70
1
1
2
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
2
1
1
1
1
1
1
1
1
2
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
2
1
2
1
1
1
1
1
1
8
9
12
10
36
2
1
9
5
13
8
37
2
1
10
8
11
14
38
1
1
11
5
10
16
39
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
9.2899
8.0017
5.652
13.1554
6.8266
6.0169
9.403
7.326
6.5169
8.1287
7.8207
7.0169
5.7079
9.0803
6.2402
8.4084
4.6925
5.332
4.3115
6.6485
3.9896
3.6452
9.9908
3.9579
2.6663
3.2916
2
2.3127
10.9853
11.5731
11.392
12.5676
12.3865
12.9743
14.1499
8.0143
5.8299
8.5665
7.5394
7.6234
6.9521
9.1655
9.6998
5.8087
5.7268
4.5078
6.0826
6.9017
7.2145
3.3836
9.6551
9.8798
9.4335
10.1616
4.5042
4.3415
2.4724
3.8187
3.0616
1.4537
1.6164
2.2934
1.699
11.3209
11.0276
12.6387
13.5909
14.2147
14.7665
14.0851
0.9416
-3.0113
2.926
-4.2112
-1.2896
1.1939
-1.9932
0.2428
-0.345
-0.3436
-1.2887
1.1939
0.2428
-0.0362
-2.0996
-2.0977
0.0106
1.9786
1.7699
-3.0125
0.7793
2.5156
-2.8022
3.4655
2.3115
4.2112
3.0572
4.0071
-2.6977
-3.5067
-1.7842
-3.4022
-1.6796
-2.4886
-4.1067
0.7416
-0.8455
-0.7825
-1.8413
1.3228
1.8105
-0.6503
-0.0589
-1.6544
-2.4472
-0.5813
-3.2656
-3.5784
-2.7593
0.648
-1.4268
1.1322
-3.074
-3.3982
3.1723
3.9526
1.7226
4.5377
4.787
3.3504
2.5701
4.6268
4.0957
-4.0731
-1.2826
-1.1132
-2.4238
-4.7233
-4.0419
-3.4901
8
8
6
6
6
5
8
8
8
8
8
8
8
8
8
8
6
6
8
9
10
11
13
17
18
19
29
29
30
31
32
33
13
18
36
37
14
16
17
21
19
21
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
925
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
5
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
00000371F07B3800000000000000000000000000000162C00000304080000000160040010000001E00100800000D2CE19806320683C006008802255250008208002022000888818E0CC80C763284F13B94702866D61188A987BAD9929E80000100000000000000020000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-1-ethyl-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2S,3S,3aR,9bR)-7-(1-cyclohexenyl)-1-ethyl-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-1-ethyl-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-1-ethyl-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxidanylidene-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-1-ethyl-6-keto-N-m-anisyl-3-methylol-3,3a,4,9b-tetrahydro-2H-pyrrol[2,3-a]indolizine-2-carboxamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C28H35N3O4/c1-3-30-25-22(16-31-24(25)13-12-21(28(31)34)19-9-5-4-6-10-19)23(17-32)26(30)27(33)29-15-18-8-7-11-20(14-18)35-2/h7-9,11-14,22-23,25-26,32H,3-6,10,15-17H2,1-2H3,(H,29,33)/t22-,23-,25+,26-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
UFSHBIPBYQDRPR-LJCOXQHRSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
477.262757
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C28H35N3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
477.5952
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCN1C2C(CN3C2=CC=C(C3=O)C4=CCCCC4)C(C1C(=O)NCC5=CC(=CC=C5)OC)CO
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CCCCC4)[C@@H]([C@H]1C(=O)NCC5=CC(=CC=C5)OC)CO
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
82.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
477.262757
35
4
4
0
0
0
0
0
1
2