70029522
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10.8936
6.4727
5.0388
5.8492
2.5909
4.2382
9.3588
9.8038
3.5388
7.4476
2.9511
2
2.9511
2
7.3754
6.0388
7.6702
5.0388
4.5388
6.4727
7.4476
8.2295
8.2295
7.0807
8.3311
6.4198
3.2601
7.6702
9.1234
9.1234
10.0295
8.6258
10.0295
6.9371
8.8483
7.1596
8.1152
10.3144
10.0264
3.5634
1.8711
1.3834
2.6989
3.488
1.3834
1.8711
5.709
8.1644
7.0506
4.4562
5.1465
7.0092
6.4882
6.8979
7.6731
8.1484
8.9235
8.5138
6.6026
5.8274
6.2371
9.1163
9.1163
10.5652
6.3447
2.7825
6.7052
8.2532
10.4971
10.9068
10.1316
10.6308
10.1643
9.4219
0.71
0.5869
1.4179
-1.9969
3.0551
2.5199
1.3989
3.3487
0.5519
-1.4376
1.3609
1.0519
-0.2571
0.0519
-3.3681
-0.3141
-2.4125
-0.3141
0.5519
-1.2151
0.8094
-0.8141
0.1859
-4.3237
-3.6628
-3.0734
2.312
1.7843
-1.3488
0.7206
-0.8349
2.0791
0.2067
2.4645
3.054
3.4394
3.7342
1.6936
4.3237
1.4579
1.6584
0.9871
-0.8235
-0.5671
0.1167
-0.5545
0.2109
-2.7869
-2.3893
-0.5262
-0.9247
1.2478
-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
3.6448
3.8611
4.3386
1.1012
1.8764
2.2861
4.1857
4.9281
4.4616
5
3
3
8
8
8
8
8
8
8
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8
11
16
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23
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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
895
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
00000371F07B3800040000000000000000000000000160000000306000000580000000014000001E02000800000E3EE1982632CE83000600880225D25802820800212700088801CEEE880F2736C5B3BF87702A67E611DAE807DDD1F30E00004120000A40000000824000148000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]pyrrolidine-2-carboxylic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-2-pyrrolidinecarboxylic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]pyrrolidine-2-carboxylic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-1-[2-[7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]pyrrolidine-2-carboxylic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-1-neopentyl-5H-4,1-benzoxazepin-3-yl]acetyl]proline
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C29H35ClN2O7/c1-29(2,3)16-32-20-12-11-17(30)14-19(20)25(18-8-6-10-22(37-4)26(18)38-5)39-23(27(32)34)15-24(33)31-13-7-9-21(31)28(35)36/h6,8,10-12,14,21,23,25H,7,9,13,15-16H2,1-5H3,(H,35,36)/t21-,23?,25?/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
QFQSTENEHOTLMM-QDBMRNDTSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
558.213279
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C29H35ClN2O7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
559.0504
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)N3CCCC3C(=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(OC(C1=O)CC(=O)N3CCC[C@H]3C(=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
558.213279
39
3
1
2
0
0
0
0
1
2