70029605
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13.4747
9.0539
7.62
8.4304
2.62
2.62
11.94
12.385
6.12
10.0288
4.12
4.62
4.62
5.62
5.62
9.9566
8.62
10.2513
7.62
7.12
9.0539
10.0288
10.8106
10.8106
9.6618
10.9122
9.001
3.12
10.2513
11.7046
11.7046
12.6107
12.6107
11.2069
9.5183
11.4294
9.7408
10.6964
12.8955
12.6075
3.81
4.7277
4.0374
4.0374
4.7277
6.2026
5.5123
5.5123
6.2026
8.2901
10.7456
9.6318
7.0374
7.7277
9.4278
9.0694
9.4791
10.2543
10.7295
11.5047
11.0949
9.1838
8.4086
8.8183
11.6974
11.6974
13.1464
8.9258
2
9.2863
10.8343
13.0783
13.488
12.7128
13.212
12.7455
12.0031
0.71
0.5869
1.4179
-1.9969
1.4179
-0.3141
1.3989
3.3487
0.5519
-1.4376
0.5519
-0.3141
1.4179
1.4179
-0.3141
-3.3681
-0.3141
-2.4125
-0.3141
0.5519
-1.2151
0.8094
-0.8141
0.1859
-4.3237
-3.6628
-3.0734
0.5519
1.7843
-1.3488
0.7206
-0.8349
0.2067
2.0791
2.4645
3.054
3.4394
3.7342
1.6936
4.3237
0.015
2.0285
1.63
-0.5262
-0.9247
1.63
2.0285
-0.9247
-0.5262
0.2109
-2.7869
-2.3893
-0.5262
-0.9247
1.4104
-4.1409
-4.9161
-4.5064
-4.2553
-3.8455
-3.0703
-2.4809
-2.8906
-3.6658
-1.9687
1.3405
-1.147
2.2817
1.4179
3.8611
4.3386
1.1012
1.8764
2.2861
4.1857
4.9281
4.4616
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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
903
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
00000371F07B38000400000000000000000000000000000000003C6080000580000000014000001E02000800000F1EE1982632CE83000600880225D258028208002127000888014EEE880F2736C5B39F87702A67E611DAE807F5D0F30E00004120000A40000000824000148000000000000000
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)-2-oxo-5H-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)-2-oxo-5H-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)-2-oxo-5H-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)-2-oxidanylidene-5H-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)-2-keto-1-neopentyl-5H-4,1-benzoxazepin-3-yl]acetyl]isonipecotic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C30H37ClN2O7/c1-30(2,3)17-33-22-10-9-19(31)15-21(22)26(20-7-6-8-23(38-4)27(20)39-5)40-24(28(33)35)16-25(34)32-13-11-18(12-14-32)29(36)37/h6-10,15,18,24,26H,11-14,16-17H2,1-5H3,(H,36,37)/t24-,26-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
ATXATDDRWZKRSO-AHWVRZQESA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
572.228929
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C30H37ClN2O7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
573.07698
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)N3CCC(CC3)C(=O)O)C4=C(C(=CC=C4)OC)OC
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)N3CCC(CC3)C(=O)O)C4=C(C(=CC=C4)OC)OC
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
572.228929
40
2
2
0
0
0
0
0
1
2