56680556
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12.8166
14.136
8.7604
13.7505
12.8166
4.8633
8.2435
12.3166
3.9088
3.6901
3.1732
2.7357
2.2188
2
5.599
5.082
6.5534
7.2891
8.9792
9.9336
11.6931
11.9156
10.7026
11.8827
10.1654
11.163
13.3166
13.9401
13.7175
12.446
14.9306
14.4701
15.6996
15.4678
13.4432
12.0122
14.0066
12.5755
13.5727
4.0445
2.8882
3.666
4.3094
3.7696
3.0206
1.5994
2.1393
2.2429
1.6656
1.4278
5.8839
5.1062
4.477
5.2177
5.687
6.2684
7.0462
7.574
6.7963
8.3791
10.5716
11.4389
11.3793
9.7125
11.308
15.0616
14.3252
16.2913
15.9207
13.7122
11.3939
14.6248
12.3065
-2.6563
3.7402
-0.3535
0.4353
-3.6563
-2.7644
-2.0066
-0.4657
-2.466
-1.4902
-3.1433
-1.1918
-2.8449
-1.8691
-2.0871
-3.7402
-2.3855
-1.7082
-1.3293
-1.6278
-1.2475
-2.2224
-0.9252
0.4353
-2.6433
-2.9426
-0.4657
-1.2475
-2.2225
1.2615
-0.9252
-2.9426
-1.6278
-2.6433
1.1868
2.1625
2.013
2.9887
2.914
-3.071
-3.694
-3.5196
-1.4617
-0.8753
-0.6411
-2.8734
-3.4598
-0.8155
-1.347
-2.1077
-1.5365
-1.7108
-3.8758
-4.3452
-3.6046
-2.9362
-2.7618
-1.1576
-1.3319
-2.6116
-0.3192
0.8682
0.0734
-3.0667
-3.5454
-0.3192
-3.5455
-1.4428
-3.0668
0.6282
2.2088
1.9667
3.5473
3
8
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1
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0
Compound
Canonicalized
5
2012.02.08
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
860
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07B31004000000000000000000000000000000000003060C1800580000000015000001F04100000000C28C1D80C32C183C0000A880225525040C20000250A1008889D0864C8082032E0D591842108609600E8C9871C88008E10000040000401002000008000080200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[3-[cyclohexyl(methyl)amino]propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxo-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[3-[cyclohexyl(methyl)amino]propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxo-3-benzo[b][1,4]benzothiazepinecarboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[3-[cyclohexyl(methyl)amino]propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[3-[cyclohexyl(methyl)amino]propyl]-5-[(4-fluorophenyl)methyl]-6,11-bis(oxidanylidene)benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[3-[cyclohexyl(methyl)amino]propyl]-5-(4-fluorobenzyl)-6,11-diketo-benzo[b][1,4]benzothiazepine-3-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C31H34FN3O3S/c1-34(25-8-3-2-4-9-25)19-7-18-33-30(36)23-14-17-29-27(20-23)35(21-22-12-15-24(32)16-13-22)31(37)26-10-5-6-11-28(26)39(29)38/h5-6,10-17,20,25H,2-4,7-9,18-19,21H2,1H3,(H,33,36)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
MDBJKEVTZVRTPR-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
547.230491
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C31H34FN3O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
547.683363
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CN(CCCNC(=O)C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3C(=O)N2CC4=CC=C(C=C4)F)C5CCCCC5
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CN(CCCNC(=O)C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3C(=O)N2CC4=CC=C(C=C4)F)C5CCCCC5
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
88.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
547.230491
39
1
0
1
0
0
0
0
1
2