61044436
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4.6783
6.7619
5.2619
6.7619
4.6783
6.7619
6.2619
7.7619
8.2619
7.7619
6.2619
6.2619
5.2619
3.732
3.732
2.866
2.866
2
2
6.1419
5.7869
5.7869
7.6542
8.3445
8.7368
8.7368
8.3445
7.6542
6.8445
6.1542
6.4519
2.866
2.866
1.4631
1.4631
2.7383
-2.3966
-1.5306
1.0675
1.1288
-0.6645
0.2015
-0.6645
0.2015
1.0675
1.9335
-1.5306
1.9335
2.4335
1.4335
2.9335
0.9335
2.4335
1.4335
-0.6645
0.6
-0.197
-1.2751
-0.8766
-0.197
0.6
1.2796
1.6781
2.1456
2.5441
-2.9335
3.5535
0.3135
2.7435
1.1235
8
8
8
8
3
8
8
8
8
8
8
1
1
5
5
6
14
14
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
339
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07330004000000000000000000000000001600000003C400000000000005801F000001E04000800000D08C1D60430C9B3081208AC0124F24C0083F0A0610A3848983D3864980860BAE09191946008668000E8C8079811020C00000000000001000000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(1,3-benzothiazol-2-ylmethyl)-3-piperidinecarboxylic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(1,3-benzothiazol-2-ylmethyl)nipecotic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C14H16N2O2S/c17-14(18)10-4-3-7-16(8-10)9-13-15-11-5-1-2-6-12(11)19-13/h1-2,5-6,10H,3-4,7-9H2,(H,17,18)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
ADNYTDKYTMAZRT-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
0
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
276.093249
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C14H16N2O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
276.35404
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1CC(CN(C1)CC2=NC3=CC=CC=C3S2)C(=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1CC(CN(C1)CC2=NC3=CC=CC=C3S2)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
81.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
276.093249
19
1
0
1
0
0
0
0
1
1