70031129
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12.6647
8.2439
6.81
7.6204
2.31
7.718
3.81
8.0761
5.31
9.2188
3.81
4.81
3.31
3.81
4.81
9.1466
7.81
9.4413
6.81
9.2188
6.31
8.2439
10.0006
10.0006
10.1022
8.8518
8.191
3.31
9.4413
10.8946
10.8946
8.7083
11.8007
10.3969
11.8007
8.9308
10.6194
9.8864
7.3281
3.19
5.3926
4.7023
2.835
2.835
3.2274
3.9177
4.7023
5.3926
7.4801
9.9355
8.8218
6.9177
6.2274
8.6178
9.9195
8.3738
10.6947
10.2849
8.2594
8.6691
9.4443
7.5986
8.0083
10.8874
10.8874
12.3364
10.8514
2
11.2119
10.0243
6.971
6.7865
0.8983
0.7752
-1.8578
-1.8086
0.7402
2.5662
1.6062
4.1354
-0.9918
-1.2493
-0.1258
-0.1258
-0.9918
-1.8578
-1.8578
-3.1798
-0.1258
-2.2242
-0.1258
0.9977
-0.9918
-1.0268
-0.6258
0.3742
-3.4745
-4.1354
-2.885
0.7402
1.9726
-1.1605
0.9089
2.6528
-0.6466
2.2674
0.395
3.6277
3.2423
3.9225
3.4807
-0.1258
0.0863
0.4848
-0.5933
-1.3904
-2.0699
-2.4684
-2.4684
-2.0699
0.3992
-2.5986
-2.201
0.4848
0.0863
1.5987
-4.067
-2.2926
-3.6572
-2.882
-3.9526
-4.7278
-4.3181
-2.7023
-3.4775
-1.7804
1.5288
-0.9587
1.8457
1.2772
3.425
4.5269
3.9876
3.1789
3
6
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38
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
926
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07B38000400000000000000000000000001200000003C6080000580000048014000001E02000800000F1EE1982732CE83000600880225D258028208002127000888014EEE881F273EC5B39FA7702A67E611DEE807DDD1F30E00004120000A40000000824000148000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[2-[(3S,5R)-5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[2-[(3S,5R)-5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-3-piperidinecarboxylic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[2-[(3S,5R)-5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[2-[(3S,5R)-5-(1,3-benzodioxol-4-yl)-7-chloranyl-1-(2,2-dimethylpropyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]piperidine-3-carboxylic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[2-[(3S,5R)-5-(1,3-benzodioxol-4-yl)-7-chloro-2-keto-1-neopentyl-5H-4,1-benzoxazepin-3-yl]acetyl]nipecotic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C29H33ClN2O7/c1-29(2,3)15-32-21-10-9-18(30)12-20(21)25(19-7-4-8-22-26(19)38-16-37-22)39-23(27(32)34)13-24(33)31-11-5-6-17(14-31)28(35)36/h4,7-10,12,17,23,25H,5-6,11,13-16H2,1-3H3,(H,35,36)/t17?,23-,25-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
USPNYRQDDYXHAN-FVLVVDFOSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
556.197629
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C29H33ClN2O7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
557.03452
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCCC(C3)C(=O)O)C4=C5C(=CC=C4)OCO5
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)(C)CN1C2=C(C=C(C=C2)Cl)[C@@H](O[C@H](C1=O)CC(=O)N3CCCC(C3)C(=O)O)C4=C5C(=CC=C4)OCO5
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
106
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
556.197629
39
3
2
1
0
0
0
0
1
2