70029354
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255
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13.4747
9.0539
7.62
2.62
2.62
11.94
12.385
10.0288
6.12
8.62
9.0539
9.5183
10.2513
4.12
7.62
4.62
4.62
5.62
5.62
10.8106
10.0288
10.8106
7.12
8.7852
10.1985
8.8381
10.2513
11.7046
3.12
11.7046
12.6107
12.6107
11.2069
9.5183
11.4294
9.7408
10.6964
12.8955
12.6075
8.2901
8.4494
9.0539
10.5877
10.8226
3.81
7.7277
7.0374
4.7277
4.0374
4.0374
4.7277
6.2026
5.5123
5.5123
6.2026
9.4278
9.2926
8.4164
8.3836
9.744
10.6202
10.6529
8.3635
8.3307
9.2069
11.6974
11.6974
13.1464
8.9258
9.2863
2
10.8343
13.0783
13.488
12.7128
13.212
12.7455
12.0031
0.4611
0.3379
-2.2951
-2.2951
-0.5631
1.1499
3.0998
-1.6866
-1.4291
-0.5631
-1.464
-3.3417
-2.6615
-1.4291
-0.5631
-0.5631
-2.2951
-0.5631
-2.2951
-1.0631
0.5604
-0.0631
-1.4291
-4.0218
-4.0747
-2.6086
1.5354
-1.5977
-1.4291
0.4716
-1.0839
-0.0423
1.8301
2.2155
2.805
3.1904
3.4852
1.4447
4.0747
-0.0381
-1.602
-2.084
-3.1823
-2.4207
-0.8922
0.0475
-0.351
0.0475
-0.351
-2.5072
-2.9057
-0.351
0.0475
-2.9057
-2.5072
1.1615
-2.1869
-2.1541
-3.0303
-4.4964
-4.5292
-3.653
-3.5673
-4.4435
-4.4763
-2.2177
1.0916
-1.396
2.0328
3.6122
-2.2951
4.0897
0.8522
1.6274
2.0371
3.9368
4.6792
4.2127
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
829
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07B38000400000000000000000000000000000000003C6080000580000000014000001E02000800000F1EE1982632CE83000600880225D258008208002127000888010EEE880F2736C5B39B87702A67E611DAE807F4D0F30E00004120000A40000000824000148000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-3,5-dihydro-2H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-3,5-dihydro-2H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-4-piperidinecarboxylic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-3,5-dihydro-2H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[2-[(3S,5R)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-3,5-dihydro-2H-4,1-benzoxazepin-3-yl]ethanoyl]piperidine-4-carboxylic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-neopentyl-3,5-dihydro-2H-4,1-benzoxazepin-3-yl]acetyl]isonipecotic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C30H39ClN2O6/c1-30(2,3)18-33-17-21(16-26(34)32-13-11-19(12-14-32)29(35)36)39-27(23-15-20(31)9-10-24(23)33)22-7-6-8-25(37-4)28(22)38-5/h6-10,15,19,21,27H,11-14,16-18H2,1-5H3,(H,35,36)/t21-,27-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
MINFAWHZBCFAMS-IDISGSTGSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
558.249665
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C30H39ClN2O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
559.09346
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)(C)CN1CC(OC(C2=C1C=CC(=C2)Cl)C3=C(C(=CC=C3)OC)OC)CC(=O)N4CCC(CC4)C(=O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)(C)CN1C[C@@H](O[C@H](C2=C1C=CC(=C2)Cl)C3=C(C(=CC=C3)OC)OC)CC(=O)N4CCC(CC4)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
88.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
558.249665
39
2
2
0
0
0
0
0
1
1