68028180
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39
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255
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4.5981
2.866
5.4641
7.1962
2.866
2
3.732
2.866
2
3.732
2.866
3.732
3.732
4.5981
6.3301
7.1962
6.3301
8.0622
8.0622
8.9561
8.9561
9.8622
9.8622
3.403
4.3426
3.9441
1.788
1.3894
2.654
2.2554
3.9441
4.3426
1.3894
1.788
2.4675
3.2646
3.9441
4.3426
3.732
2.3291
2.866
5.4641
7.1962
5.7932
8.949
8.949
10.3979
10.3979
2.7327
1.7327
1.2327
3.2327
-1.2673
-1.7673
-1.7673
-0.2673
-2.7673
-2.7673
-3.2673
0.2327
1.2327
1.7327
1.7327
1.2327
2.7327
1.7327
2.7327
1.198
3.2673
1.7118
2.7535
-0.9573
-1.875
-1.1847
-1.1847
-1.875
0.3153
-0.375
-3.3499
-2.6597
-2.6597
-3.3499
-3.7423
-3.7423
-0.3499
0.3403
1.8527
1.4227
2.3527
0.6127
0.6127
3.0427
0.578
3.8873
1.3998
3.0656
8
8
6
8
8
8
8
8
8
8
8
8
4
4
13
15
15
16
18
18
19
20
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22
17
19
2
16
17
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23
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
381
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B20000000000000000000000000000000000000003C6080000000000000B1F000001E00100000000D28C19E043CC0F2C81000A8033577540082802031122008D8A1B874980860F2C09191942008609400C8C8071888808E00000000000200000000000000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-amino-4-cyclohexyl-N-(3-quinolyl)butanamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-amino-4-cyclohexyl-N-(3-quinolinyl)butanamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-amino-4-cyclohexyl-N-quinolin-3-ylbutanamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-azanyl-4-cyclohexyl-N-quinolin-3-yl-butanamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-amino-4-cyclohexyl-N-(3-quinolyl)butyramide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C19H25N3O/c20-17(11-10-14-6-2-1-3-7-14)19(23)22-16-12-15-8-4-5-9-18(15)21-13-16/h4-5,8-9,12-14,17H,1-3,6-7,10-11,20H2,(H,22,23)/t17-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
WNFVPLKUPFDRKI-KRWDZBQOSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
311.199762
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C19H25N3O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
311.4213
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CCC(CC1)CCC(C(=O)NC2=CC3=CC=CC=C3N=C2)N
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CCC(CC1)CC[C@@H](C(=O)NC2=CC3=CC=CC=C3N=C2)N
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
68
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
311.199762
23
1
1
0
0
0
0
0
1
5