53301266
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6.6078
8.9753
7.5859
4.0521
3.302
2.6726
7.328
6.9679
6.6589
6.1621
7.019
5.6648
7.946
5.3584
7.6881
6.0408
8.3061
8.6152
7.2769
7.3791
5.7318
6.4009
4.9832
4.3492
8.2526
9.6372
3.9689
3.6498
9.2698
9.9668
6.9168
3.0766
6.2476
3.6139
2
6.3121
5.7466
6.5761
7.6254
8.0698
8.2355
5.4269
6.0192
7.993
7.4007
5.3501
5.1844
6.6332
5.8752
5.1811
7.8324
10.0467
9.4591
10.5737
7.2985
7.4642
2.9401
2.4718
3.213
5.7869
5.8328
6.7084
4.2029
3.8072
3.0248
2.4588
1.583
1.5412
-2.2737
1.65
-2.4816
-1.7633
1.6853
-0.2574
1.1147
-0.5795
0.3716
-1.1617
2.0658
0.369
-0.7874
-0.5767
2.8089
2.2737
0.9068
-0.0443
-1.5305
3.76
3.2247
3.9679
1.1485
-0.8084
-1.7829
-0.2451
0.9401
-0.0449
-2.0073
-1.2332
-3.2247
-1.9833
-3.9679
2.6354
0.4825
1.1476
-1.6218
-1.6233
1.9369
2.3204
3.1
2.1874
1.6541
3.8463
4.3796
3.7133
2.9337
4.5427
4.2964
1.7361
-2.2388
0.2204
-2.5977
-1.3598
-3.7133
-2.9337
-1.3785
-2.1198
-2.5881
-3.553
-4.4286
-4.3828
2.4421
3.2245
2.8288
0.8996
0.9413
0.0655
6
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0
Compound
Canonicalized
5
2011.06.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
783
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07A38000000000000000000000000000001800000003C60C1000000000078B14000001E00000000000E2CE19806320E83000400880221D218008208002420000888010E8CC80D273A84B51B86312A67C6158AA987B8FFFFDFA0000108001840004000021000308001200009000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
ethyl (6aR,11aS)-6-cyclohexyl-8,9,10-trimethoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(6aR,11aS)-6-cyclohexyl-8,9,10-trimethoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylic acid ethyl ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
ethyl (6aR,11aS)-6-cyclohexyl-8,9,10-trimethoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
ethyl (6aR,11aS)-6-cyclohexyl-8,9,10-trimethoxy-5-oxidanylidene-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(6aR,11aS)-6-cyclohexyl-5-keto-8,9,10-trimethoxy-6a,11-dihydroinden[1,2-c]isoquinoline-11a-carboxylic acid ethyl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C28H33NO6/c1-5-35-27(31)28-16-20-19(15-22(32-2)24(34-4)23(20)33-3)25(28)29(17-11-7-6-8-12-17)26(30)18-13-9-10-14-21(18)28/h9-10,13-15,17,25H,5-8,11-12,16H2,1-4H3/t25-,28+/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
MVMHJLQYKDYXKF-NAKRPHOHSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
479.230788
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C28H33NO6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
479.56472
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCOC(=O)C12CC3=C(C(=C(C=C3C1N(C(=O)C4=CC=CC=C24)C5CCCCC5)OC)OC)OC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCOC(=O)[C@]12CC3=C(C(=C(C=C3[C@H]1N(C(=O)C4=CC=CC=C24)C5CCCCC5)OC)OC)OC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
74.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
479.230788
35
2
2
0
0
0
0
0
1
1