70151988
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4.3801
5.6049
7.4674
7.3591
5.1566
5.7944
7.1003
6.1225
5.7276
8.4993
6.9886
5.3856
8.7581
4.8978
3.9318
3.673
3.2247
2.7071
2.2588
2
4.1213
4.8284
3.1554
4.5696
2.8966
3.6037
6.5015
6.2426
7.1184
6.0416
8.3043
9.0932
5.1492
5.9621
7.5702
6.7253
9.352
8.953
5.1913
4.7998
4.7182
3.3852
2.5466
1.8204
1.4011
2.717
5.008
2.2977
5.9548
3.4432
6.8415
6.0822
5.6438
1.238
0.0132
3.1005
-2.7673
-1.6598
2.6522
-3.7332
-1.9186
-4.3252
-4.242
-1.4186
-3.3855
-3.2761
-0.6939
-0.4351
0.5309
-1.1422
0.7897
-0.8834
0.0826
2.2039
2.911
2.4627
3.8769
3.4286
4.1358
3.3593
4.3252
-4.3529
-1.3039
-4.8306
-4.4198
-4.5485
-4.8992
-1.2041
-0.8573
-3.4539
-2.6875
-2.7968
-3.5887
-2.0982
-1.741
1.3886
-1.3218
0.243
2.0243
4.3153
3.5891
2.0533
4.7346
4.4857
4.9241
4.1648
5
8
8
8
8
8
8
8
8
8
8
8
8
8
15
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5
16
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
564
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
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
00000371E07B30004000000000000000000000000000000000003C78B1020000000000014000001E04100000000D28C1D80432C183C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871888008E00000000000401000000000000080200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(2-acetamidophenyl)sulfanyl-N-[(3R)-quinuclidin-3-yl]benzamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[(2-acetamidophenyl)thio]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(2-acetamidophenyl)sulfanyl-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(2-acetamidophenyl)sulfanyl-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[(2-acetamidophenyl)thio]-N-[(3R)-quinuclidin-3-yl]benzamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C22H25N3O2S/c1-15(26)23-18-7-3-5-9-21(18)28-20-8-4-2-6-17(20)22(27)24-19-14-25-12-10-16(19)11-13-25/h2-9,16,19H,10-14H2,1H3,(H,23,26)(H,24,27)/t19-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
SBKQWHASYNFLND-IBGZPJMESA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
395.166748
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C22H25N3O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
395.5178
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=O)NC1=CC=CC=C1SC2=CC=CC=C2C(=O)NC3CN4CCC3CC4
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=O)NC1=CC=CC=C1SC2=CC=CC=C2C(=O)N[C@H]3CN4CCC3CC4
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
86.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
395.166748
28
1
1
0
0
0
0
0
1
6