24871221
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7.26
7.8801
8.6639
5.6194
3.7716
4.6955
4.776
5.0615
4.6955
4.1309
4.2528
5.7429
3.7716
3.3889
5.6194
6.002
3.9774
6.263
2.9593
3.0629
6.2406
7.0326
7.2744
7.673
7.4938
9.2758
5.7126
4.6955
3.7736
3.5526
3.6373
4.0303
6.3024
5.5361
3.1569
3.6907
2.897
2.897
4.0488
2.3628
2.6908
2.5624
5.6871
6.421
7.5795
6.8385
6.922
7.2544
8.0657
8.7853
9.6551
9.7662
-1.8319
2.2005
0.3081
-1.151
-1.151
-1.5337
-2.5245
-0.2271
1.0794
-1.7759
-0.7951
-2.7557
0.6967
-0.2271
0.6967
-0.2271
-3.1229
-1.9086
-1.7308
-2.7233
1.5328
-0.379
1.4048
0.4425
3.1229
1.0991
0.3193
1.9294
-2.2826
-1.5523
-0.8704
-0.2164
-3.0228
-3.3402
0.7777
1.3114
-0.6046
0.1503
-3.7388
-1.8997
-1.1719
-3.0893
1.812
2.126
-0.6709
-0.9679
2.8834
3.6948
3.3624
1.4784
1.5895
0.7198
5
6
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27
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
812
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B30000000000000000000000000000001E20000002C4081000000162058800000001E00000000000F0CC180060300030004008802255250008008002020000808010800088000120081000400000EC5028800039CC8F08F80000000000000000000000000000001000001000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C21H26N2O3/c1-25-17-10-14-13-5-9-22-8-3-6-20-7-4-15(13)21(20,22)23(19(24)12-20)16(14)11-18(17)26-2/h3,6,13,15H,4-5,7-12H2,1-2H3/t13-,15+,20-,21-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
OUOYZZAHNWWUIR-GEOUXAIOSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
1.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
354.194343
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C21H26N2O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
354.44274
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
COC1=C(CC2=C(C1)C3CCN4CC=CC56C4(C3CC5)N2C(=O)C6)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
COC1=C(CC2=C(C1)[C@@H]3CCN4CC=C[C@]56[C@]4([C@@H]3CC5)N2C(=O)C6)OC
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
42
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
354.194343
26
4
4
0
0
0
0
0
1
2