60193874
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9.2055
7.2147
3.8379
2
5.3379
3.7657
5.3379
8.7147
10.7147
6.0745
7.4735
5.8157
7.2147
4.0413
4.5947
8.3395
7.7147
4.8379
4.5381
2.8225
4.8379
5.2447
3.8434
3.6054
2.7418
4.5015
3.6355
9.2147
10.2147
11.7092
10.3079
11.9171
11.0511
6.2945
7.9654
5.5957
6.8162
4.0362
3.427
8.738
7.941
5.056
5.4571
5.9579
9.0247
3.2268
5.7816
5.6091
3.8434
3.5645
9.7425
2.1836
4.9623
4.1371
3.3833
3.0458
8.632
9.3223
10.7973
10.107
12.3258
11.7092
9.771
9.9435
10.5903
11.4155
12.1693
12.5067
-0.2628
-2.9607
2.0947
-0.8997
1.2287
-1.0263
2.9607
-2.0947
-3.8268
0.2461
-0.2628
-0.7199
-1.2287
-0.0651
-1.5855
0.2372
-2.0947
2.0947
-2.6256
-1.4685
3.8268
4.7403
3.9313
-3.0894
-2.507
5.4094
4.9094
-2.9607
-2.9607
-3.9313
-4.7403
-4.9094
-5.4094
1.0671
-0.6402
-1.5409
-1.7037
0.5549
0.0187
0.7122
0.7122
-2.9664
3.8592
2.9607
-1.5578
3.8665
4.4303
5.2419
3.3113
-3.7081
0.0472
-2.7766
5.8243
5.911
5.4758
4.7178
-3.1728
-3.5713
-2.7487
-2.3502
-3.8665
-3.3113
-4.4303
-5.2419
-5.8243
-5.911
-5.4758
-4.7178
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
846
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07BB8000000000000000000000000000001E2C400002C4000000580000000800000001E00100800000D28E18006010003C0020088002552500080000020020008088108004888501A00C1001440000E9602888183BE11020E80000000000000000000000000000000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C24H35N5O4/c30-15-17-19-14-28-18(8-5-9-20(28)31)22(29(19)24(33)26-16-6-1-2-7-16)21(17)23(32)25-10-13-27-11-3-4-12-27/h5,8-9,16-17,19,21-22,30H,1-4,6-7,10-15H2,(H,25,32)(H,26,33)/t17-,19-,21+,22+/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
LNPUGDVIARYJMT-IVOMFYJKSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
-0.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
457.268905
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C24H35N5O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
457.5658
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CCC(C1)NC(=O)N2C3CN4C(=O)C=CC=C4C2C(C3CO)C(=O)NCCN5CCCC5
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CCC(C1)NC(=O)N2[C@@H]3CN4C(=O)C=CC=C4[C@H]2[C@H]([C@@H]3CO)C(=O)NCCN5CCCC5
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
105
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
457.268905
33
4
4
0
0
0
0
0
1
4