54663350
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3.5894
4.7143
8.524
10.7557
7.024
8.9949
3.2143
7.024
6.2874
4.4555
6.5462
4.7143
8.8904
8.0814
3.5894
4.2143
7.524
7.9565
9.847
8.7945
9.7461
2.7143
7.524
1.7143
7.024
1.2143
7.524
6.0674
3.9636
6.7662
5.1231
8.9927
9.5101
3.3774
2.9788
7.3873
2.9043
8.7273
3.0525
6.404
10.2491
3.2969
2.6066
7.999
7.999
1.1317
1.8219
6.5491
6.5491
1.7512
0.9043
0.6773
6.9871
7.834
8.061
0.2462
-3.9518
1.3537
-2.4792
0.4877
-2.2973
-3.0857
2.2197
-0.495
-1.2538
-1.4609
-2.2197
-1.3028
-2.704
-0.7538
-3.0857
1.3537
-3.7382
-2.8965
-4.3569
-3.9332
-3.9518
3.0857
-3.9518
3.9518
-4.8178
4.8178
0.3261
-1.6312
-2.2819
-2.6858
-0.6913
-1.3217
-1.3364
-0.6461
-3.9838
-2.5488
-4.9732
0.5562
2.2197
-4.2957
-4.1638
-4.5623
3.4843
2.6872
-3.7397
-3.3412
3.5532
4.3503
-5.1278
-5.3547
-4.5078
5.1278
5.3547
4.5078
8
8
6
5
5
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28
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21
0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.12.21
675
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
3
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.12.21
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.12.21
00000371E07BB8000000000000000000000000000001600000002C4000000580000000800000001E00100800000D28E18006030003C0020088002552500080000020020008088108004888501A00C1001440000E9602888183BE11020E80000000000000000000000000000000000000000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
InChI=1S/C19H28N4O4/c1-3-8-20-18(26)16-12(11-24)14-10-22-13(6-5-7-15(22)25)17(16)23(14)19(27)21-9-4-2/h5-7,12,14,16-17,24H,3-4,8-11H2,1-2H3,(H,20,26)(H,21,27)/t12-,14-,16+,17+/m0/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
PKLZZUQICAYBSH-GUDXXQAFSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.12.21
-0.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
376.211055
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
C19H28N4O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
376.45002
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2011.12.21
CCCNC(=O)C1C(C2CN3C(=O)C=CC=C3C1N2C(=O)NCCC)CO
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2011.12.21
CCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=O)C=CC=C3[C@H]1N2C(=O)NCCC)CO
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.12.21
102
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
376.211055
27
4
4
0
0
0
0
0
1
4