53384786
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9.734
5.6778
10.6679
3.5863
5.1608
9.234
3.4708
2.4904
2
2.6773
4.2064
4.4578
4.4689
5.8965
6.851
7.62
7.0827
8.6105
8.833
8.0804
10.8574
10.6349
10.234
11.848
11.3875
12.617
12.3852
4.052
2.6754
1.9212
1.4944
1.5903
2.1798
2.9933
4.4914
3.7136
5.0696
4.6634
5.2965
3.849
4.4758
5.0889
7.489
6.6299
8.2254
8.965
11.9789
11.2425
13.2087
12.838
-0.4394
1.8634
2.6522
-1.1619
0.2103
1.7512
-0.1686
0.0284
-0.8431
-1.5788
0.5087
-1.6523
-2.6522
0.8876
0.5892
1.2918
-0.4263
0.9694
-0.0055
-0.7257
0.9694
-0.0055
1.7512
1.2917
-0.7257
0.5891
-0.4264
-0.3844
0.6202
0.2743
-0.4842
-1.3084
-1.9487
-2.1122
1.0594
0.885
-1.7531
-1.0673
-0.3947
-2.6591
-3.2722
-2.6453
1.8978
-0.8498
-1.3285
2.3098
1.8977
-1.3285
0.7742
-0.8498
5
8
8
8
8
8
8
8
8
8
8
8
8
7
15
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26
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16
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0
Compound
Canonicalized
5
2012.02.08
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
558
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B3000400000000000000000000000000160000000306000000580000000014000001E04100000000C28C1D80432C183C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000080200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-oxidanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-keto-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C21H23N3O2S/c1-2-24-11-5-6-15(24)13-22-20(25)14-9-10-19-17(12-14)23-21(26)16-7-3-4-8-18(16)27-19/h3-4,7-10,12,15H,2,5-6,11,13H2,1H3,(H,22,25)(H,23,26)/t15-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
BCUWERFBTMXEMD-HNNXBMFYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
381.151098
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C21H23N3O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
381.49122
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN1CCC[C@H]1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
86.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
381.151098
27
1
1
0
0
0
0
0
1
4