53383606
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10.5109
7.0468
8.7788
6.1808
3.4782
8.7788
5.3147
9.6448
8.7788
9.6448
10.5911
7.9128
11.1747
10.5911
7.9128
9.6448
7.0468
8.7788
7.9128
6.1808
7.9128
7.0468
10.5109
7.0468
6.1808
4.4487
11.3769
6.1808
3.5827
5.3147
2.6691
2.5
2
2.0933
9.1774
8.3803
11.1285
10.34
7.9128
11.6356
11.6356
10.7837
7.4453
6.6482
8.9909
9.3894
7.7008
7.3022
8.1249
8.5234
6.8347
6.4362
10.2988
9.9003
5.3147
7.2588
7.6574
5.9687
5.5702
4.0502
4.8472
11.6869
11.9138
11.0669
6.3928
6.7913
5.0047
4.7778
5.6247
2.5402
1.3834
2.6597
1.8411
1.5269
3.75
0.75
3.75
1.25
3.7445
0.75
2.75
2.25
2.75
1.25
2.5547
2.25
1.75
0.9453
1.25
3.25
2.75
-0.25
-0.75
2.25
-1.75
-2.25
4.75
-3.25
-3.75
2.25
5.25
-4.75
2.75
-5.25
2.3433
3.9524
3.0864
4.866
3.225
3.225
2.864
3.1216
2.87
1.3353
2.1647
0.3559
3.225
3.225
-0.8326
-0.1423
-0.1674
-0.8577
-2.3326
-1.6423
-1.6674
-2.3577
5.3326
4.6423
3.37
-3.8326
-3.1423
-3.1674
-3.8577
1.775
1.775
4.7131
5.56
5.7869
-5.3326
-4.6423
-4.7131
-5.56
-5.7869
1.7368
3.0216
5.1182
5.4324
4.6138
8
8
6
6
8
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5
8
12
29
31
32
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
751
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
14
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07B38000000000000000000000000000001220000002C0000000000000040018000001E00100000000F0CE19006320C83C004408800A5D258008208002422000888818E0CC80E263A84B53B871928E6D61198A9879DDFC28F00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl (3S,4aS)-3-[2-[(5-methyl-2-furyl)methylamino]-2-oxo-ethyl]-1-octyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3S,4aS)-3-[2-[(5-methyl-2-furanyl)methylamino]-2-oxoethyl]-1-octyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylic acid ethyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl (3S,4aS)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-1-octyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl (3S,4aS)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxidanylidene-ethyl]-1-octyl-2-oxidanylidene-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3S,4aS)-2-keto-3-[2-keto-2-[(5-methyl-2-furyl)methylamino]ethyl]-1-octyl-3,4,5,6-tetrahydro-1-pyrindine-4a-carboxylic acid ethyl ester
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C27H40N2O5/c1-4-6-7-8-9-10-16-29-23-12-11-15-27(23,26(32)33-5-2)18-21(25(29)31)17-24(30)28-19-22-14-13-20(3)34-22/h12-14,21H,4-11,15-19H2,1-3H3,(H,28,30)/t21-,27+/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
CYFKELZCTPDULW-ZBLYBZFDSA-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
472.293722
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C27H40N2O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
472.6169
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCCCCCN1C2=CCCC2(CC(C1=O)CC(=O)NCC3=CC=C(O3)C)C(=O)OCC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCCCCCN1C2=CCC[C@@]2(C[C@H](C1=O)CC(=O)NCC3=CC=C(O3)C)C(=O)OCC
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
88.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
472.293722
34
2
2
0
0
0
0
0
1
4