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8.2396
4.1834
9.1735
6.4547
4.7227
2.0919
3.6665
7.7396
1.9764
0.996
1.1829
0.5056
2.9634
2.712
2.9745
3.8461
3.8572
4.4021
4.7287
5.3566
4.7398
6.1256
5.5883
7.1161
6.586
7.3386
8.7396
9.1405
9.363
9.8931
10.3536
10.8908
11.1226
5.5887
2.5576
1.181
0.4268
0.6854
1.4989
0
0.0959
3.5752
3.169
2.997
2.2193
2.3628
2.769
4.4578
4.0516
3.8021
3.2454
3.6516
5.3404
4.9342
4.1198
4.7466
5.3597
5.9946
5.1355
6.731
7.4706
9.7481
10.4845
11.3436
11.7143
5.5887
6.9916
5.8134
8.1162
8.905
12.0481
12.0481
5.0908
6.463
8.004
6.0842
6.2812
4.674
5.4097
4.6005
6.7615
3.6006
3.1102
2.1103
7.1404
1.6199
6.8419
0.62
7.5445
5.8264
7.2222
5.5271
6.2472
8.004
6.2472
7.2222
5.527
7.5445
5.8264
6.8419
11.5481
5.8684
6.8729
6.5271
4.304
4.1405
5.7685
4.9444
4.4996
5.1854
7.3121
7.1378
3.7014
3.0156
3.0093
3.6951
5.8581
2.2111
1.5253
1.519
2.2048
0.6131
0
0.6268
8.1505
5.403
4.9242
8.5626
4.9242
8.1505
5.4029
7.0269
10.9281
11.7381
3
8
8
8
8
8
8
8
8
8
8
8
8
9
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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
626
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07B3800400000000000000000000000000160000000306000000580000000014000001E04100800000C28C1D80732C983C0020888022552D800820000250A1008889D0864C8087032E09591942108609600E8C9871C88008E10000040000401002000008000080200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
formic acid;N-[(1-hexylpyrrolidin-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
formic acid;N-[(1-hexyl-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
formic acid;N-[(1-hexylpyrrolidin-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-[(1-hexylpyrrolidin-2-yl)methyl]-6-oxidanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;methanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
formic acid;N-[(1-hexylpyrrolidin-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/C25H31N3O2S.CH2O2/c1-2-3-4-7-14-28-15-8-9-19(28)17-26-24(29)18-12-13-23-21(16-18)27-25(30)20-10-5-6-11-22(20)31-23;2-1-3/h5-6,10-13,16,19H,2-4,7-9,14-15,17H2,1H3,(H,26,29)(H,27,30);1H,(H,2,3)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
OOTLFCRZUPYARM-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
483.219178
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C26H33N3O4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
483.62292
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3.C(=O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3.C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
124
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
483.219178
34
1
0
1
0
0
0
0
2
4