70679348
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2
6.3374
8.3213
6.4641
14.1708
12.9011
5.5963
5.8374
9.591
6.7384
6.9609
7.4235
6.9517
5.9734
7.9358
4.9365
5.3374
4.7139
11.5408
8.616
11.246
10.8606
10.2711
9.8857
4.1839
4.9036
3.7234
12.5157
3.1862
2.9544
5.4669
3.9063
13.1959
5.033
3.4725
4.0358
7.0274
5.1624
7.3363
7.1657
7.9353
7.8254
6.778
7.5253
5.3537
5.928
8.4567
7.695
5.7897
11.9625
11.3814
10.6198
11.277
11.8612
9.8548
9.2705
9.7503
10.512
4.3288
13.0365
12.2749
3.5925
2.7334
3.5571
2.8542
3.7668
14.5925
7.5397
7.3766
6.5151
5.721
4.8934
4.6038
-1.3653
-0.5017
-2.7496
1.1508
-1.4145
-2.5926
2.9527
-2.6923
-1.5715
-2.2584
-1.2835
-2.9787
-3.8537
-3.677
-1.061
-2.2584
-0.5017
-1.2835
-1.1265
-1.794
-2.082
-0.3934
-2.3046
-0.6159
-2.9786
0.3993
-0.9612
-0.904
-2.6793
-1.6638
1.2255
0.474
-1.637
2.1265
1.375
2.2012
1.977
3.8537
-2.0943
-0.6983
-3.3287
-2.5066
-4.4489
-4.089
-3.6968
-4.2954
-0.7246
-0.4897
0.218
-1.581
-0.057
0.1779
-2.7013
-2.1591
0.0033
-0.5389
-2.641
-2.8759
-3.5814
-0.5676
-0.3326
-0.3552
-3.1027
-0.0382
1.4213
2.7598
-1.869
1.6278
2.4893
2.3263
4.1227
4.4123
3.5847
3
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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
823
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
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07B38000400000000000000000000000001600000003C6080000580000000B14000001E02000800000D3EE1982632CE83000600880225D258008208002127000888010EEE880F2736C5B39B87702A67E611DAE807DCD9F38E00004120000A40000000824000148000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]-4-piperidyl]acetic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-1-oxoethyl]-4-piperidinyl]acetic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[1-[2-[(4R,6S)-8-chloranyl-6-(2,3-dimethoxyphenyl)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethanoyl]piperidin-4-yl]ethanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]-4-piperidyl]acetic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C29H35ClN2O6/c1-36-24-7-3-5-20(29(24)37-2)28-21-16-19(30)8-9-22(21)32-12-4-6-23(32)25(38-28)17-26(33)31-13-10-18(11-14-31)15-27(34)35/h3,5,7-9,16,18,23,25,28H,4,6,10-15,17H2,1-2H3,(H,34,35)/t23?,25-,28-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
LHUJVEDCTRWBMH-FLYGPZDNSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
542.218365
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C29H35ClN2O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
543.051
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC=CC(=C1OC)C2C3=C(C=CC(=C3)Cl)N4CCCC4C(O2)CC(=O)N5CCC(CC5)CC(=O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC=CC(=C1OC)[C@@H]2C3=C(C=CC(=C3)Cl)N4CCCC4[C@H](O2)CC(=O)N5CCC(CC5)CC(=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
542.218365
38
3
2
1
0
0
0
0
1
1