54661397
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10.5445
8.5537
2.5122
6.2439
4.273
10.0537
6.9805
6.7217
8.8125
8.5537
4.3775
5.7439
5.1866
6.2439
9.6785
9.0537
7.2384
5.8372
7.4463
6.5803
5.3114
3.421
3.5219
4.4734
10.5537
2.7106
11.5537
2.8113
12.0537
2
7.2005
6.5017
9.3044
8.1449
4.2753
3.7578
5.269
5.269
5.6248
10.077
9.28
5.4727
5.3002
7.2384
7.855
8.036
7.6985
6.9448
6.1196
5.8807
10.3637
4.5406
11.0815
9.971
10.6613
2.1452
12.1363
11.446
3.3767
11.5167
12.3637
12.5906
1.6375
1.497
2.3625
-0.1062
-2.8042
-1.3317
1.6352
-1.1498
-1.9382
0.6526
-0.3133
-0.1062
-1.0722
-0.1552
2.5012
-1.5565
3.3672
0.3938
-1.9382
3.4718
4.2808
4.4499
4.9499
-2.5906
-1.7489
-2.7857
-3.2094
-2.8042
-3.3703
-2.8042
-4.3653
-3.6702
-4.9499
1.4736
-1.1344
-0.4837
-1.5383
0.4563
-0.1741
2.8998
2.1027
3.3997
0.8687
0.8687
4.7824
3.9708
2.8518
3.407
4.2583
5.0163
5.4515
5.3648
-2.8362
-1.4013
-3.8257
0.2038
-3.0163
-3.4148
-3.116
-2.5922
-2.1936
-4.6196
-3.9802
-4.2072
-3.3602
-4.4469
-5.3124
-5.4529
8
8
6
5
5
6
8
8
8
8
5
5
7
8
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23
13
22
31
32
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16
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24
0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.12.21
766
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.12.21
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.12.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.12.21
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.12.21
00000371F07B30000000000000000000000000000001E20000002C4000000580000000800000001E00100800000D28E18006020003C0020088022552500080000020020008088108004808501A00C100144000069600888183BE11020E80000000000000000000000000000000000000000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
InChI=1S/C24H35N3O3/c1-3-7-17-10-11-19-22-21(23(29)25-12-4-2)18(15-28)20(14-27(19)24(17)30)26(22)13-16-8-5-6-9-16/h3,7,10-11,16,18,20-22,28H,4-6,8-9,12-15H2,1-2H3,(H,25,29)/b7-3+/t18-,20-,21+,22+/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
GKHQQRXCSHYBEI-OTWWIGBLSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.12.21
2.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
413.267842
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
C24H35N3O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
413.553
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2011.12.21
CCCNC(=O)C1C(C2CN3C(=CC=C(C3=O)C=CC)C1N2CC4CCCC4)CO
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2011.12.21
CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)/C=C/C)[C@@H]1N2CC4CCCC4)CO
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.12.21
72.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
413.267842
30
4
4
0
1
1
0
0
1
2