60185971
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
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
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
19
20
20
21
22
22
22
23
23
24
24
24
25
25
26
26
27
27
27
28
28
29
29
31
31
31
14
48
16
18
30
31
9
11
15
12
13
18
16
22
47
9
10
12
32
13
33
11
14
34
16
35
36
37
17
38
39
19
40
41
21
42
20
43
44
45
21
23
46
24
49
50
25
26
27
51
52
28
53
29
54
55
56
57
30
58
30
59
60
61
62
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
1
1
1
2
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
8
9
12
10
32
2
1
9
5
13
8
33
2
1
10
8
11
14
34
1
1
11
5
10
16
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
10.6224
9.3342
6.9845
2.9789
8.1591
7.3495
10.7355
8.6585
7.8495
9.4612
9.1532
8.3495
7.0404
10.4128
7.5727
9.741
6.025
6.6645
7.981
5.644
5.3221
11.3233
4.9777
12.3178
3.9988
5.2904
12.9056
3.3325
4.6241
3.6452
2
9.3468
7.1624
9.899
8.872
8.9559
8.2847
10.498
11.0324
7.1413
7.0593
5.8403
7.4151
8.2342
8.547
4.7162
10.9877
11.2124
10.766
11.4942
12.875
12.1469
3.8049
5.8974
12.404
13.27
13.4072
2.7256
4.818
1.8734
1.3931
2.1266
0.3186
-3.6343
2.303
4.1297
-1.9126
0.5708
-2.6162
-0.3802
-0.968
-0.9666
-1.9118
0.5708
-0.3802
-0.6592
-2.7226
-2.7208
-0.6125
1.3556
-3.6355
1.1469
0.1562
-3.4253
1.8926
-3.3207
1.6885
2.8425
-4.1297
2.4342
3.5882
3.384
3.9256
0.1185
-1.4685
-1.4056
-2.4643
0.6998
1.1874
-1.2733
-0.6819
-2.2774
-3.0702
-1.2043
-3.8886
-4.2014
-3.3823
0.025
-2.0498
0.5091
-3.697
-4.0212
-3.0489
-2.7247
1.0995
2.969
-4.4942
-4.6313
-3.7653
2.3076
4.1771
4.5326
3.799
3.3187
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
20
23
23
25
26
28
29
13
18
32
33
14
16
17
21
20
21
25
26
28
29
30
30
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
756
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
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B3800000000000000000000000000000162C00000304000000000160040010000001E00100800000D2CE19806320683C006008802255250008208002022000888818E08C80C763284F53B94702026D61188A987BAD9829EA0000000000000004000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,3S,3aR,9bR)-1-ethyl-3-(hydroxymethyl)-7-(4-methoxyphenyl)-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,3S,3aR,9bR)-1-ethyl-3-(hydroxymethyl)-7-(4-methoxyphenyl)-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,3S,3aR,9bR)-1-ethyl-3-(hydroxymethyl)-7-(4-methoxyphenyl)-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,3S,3aR,9bR)-1-ethyl-3-(hydroxymethyl)-7-(4-methoxyphenyl)-6-oxidanylidene-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,3S,3aR,9bR)-1-ethyl-6-keto-7-(4-methoxyphenyl)-3-methylol-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrol[2,3-a]indolizine-2-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C24H31N3O4/c1-4-12-25-23(29)22-19(14-28)18-13-27-20(21(18)26(22)5-2)11-10-17(24(27)30)15-6-8-16(31-3)9-7-15/h6-11,18-19,21-22,28H,4-5,12-14H2,1-3H3,(H,25,29)/t18-,19-,21+,22-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
YYCGQFXWQYZKOB-MPJJRAAHSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
1.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
425.231456
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C24H31N3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
425.52064
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCNC(=O)C1C(C2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)OC)C2N1CC)CO
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)OC)[C@@H]2N1CC)CO
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
82.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
425.231456
31
4
4
0
0
0
0
0
1
2