54662714
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9.1663
4.2317
8.0415
2
5.7317
3.7608
9.5415
6.4683
8.3003
6.2095
8.0415
3.8654
4.6744
5.2317
9.1663
5.2317
8.5415
5.7317
5.2317
4.3657
4.7992
10.0415
2.9088
9.6347
11.036
10.3779
11.2439
3.9612
3.0097
6.6883
8.7922
5.9895
7.6327
3.7631
3.2456
4.7933
9.3784
9.7769
6.2067
6.2067
5.8423
5.0197
3.9672
3.9672
5.3685
10.3791
9.8515
9.0978
9.2703
11.6526
11.036
9.9171
10.7423
11.4961
11.8336
9.7032
4.0284
2.5067
0.9706
2.078
-3.2274
-1.7549
1.212
-1.5729
-2.3614
0.2294
-0.5294
-0.7365
-1.4954
-0.5784
-1.9797
3.8101
-0.0294
2.078
-2.3614
2.9441
4.8101
4.3101
-3.0138
-3.2274
-2.1721
-4.141
-3.3319
-4.8101
-4.3101
-3.6325
-3.2089
1.0504
-0.9069
-1.5576
-1.9615
0.0331
-0.5973
3.3717
-0.612
0.0782
2.5455
3.3426
4.9177
5.3927
4.785
3.8351
-3.2594
-2.7074
-1.8244
-3.831
-4.6425
-3.2671
-2.7119
-5.2249
-5.3117
-4.8765
-4.1185
1.2806
-4.2489
-3.5714
8
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.12.21
781
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.12.21
00000371E07B38000000000000000000000018000001E20000002C4000000580000000800000001E00100800000D28E18006000003C0020088002552500080000020020008088108004808501A00C100144000069600888183BE11020E80000000000000000000000000000000000000000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
InChI=1S/C22H29N3O4/c26-12-15-17-11-24-16(6-3-7-18(24)27)21(25(17)19(28)10-13-8-9-13)20(15)22(29)23-14-4-1-2-5-14/h3,6-7,13-15,17,20-21,26H,1-2,4-5,8-12H2,(H,23,29)/t15-,17-,20+,21+/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
VTFXNYFHEZOADU-SLWXAUBPSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.12.21
0.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
399.215806
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
C22H29N3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
399.48336
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2011.12.21
C1CCC(C1)NC(=O)C2C(C3CN4C(=O)C=CC=C4C2N3C(=O)CC5CC5)CO
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2011.12.21
C1CCC(C1)NC(=O)[C@H]2[C@@H]([C@H]3CN4C(=O)C=CC=C4[C@@H]2N3C(=O)CC5CC5)CO
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.12.21
90
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
399.215806
29
4
4
0
0
0
0
0
1
2