69925425
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5.6049
10.1757
2.4483
11.9299
9.7274
3.673
11.6711
10.6933
11.5594
10.2984
13.0701
9.9564
13.3289
11.8182
9.4686
8.5027
7.7956
8.2438
6.8296
7.2779
6.5708
5.3461
4.3801
6.0532
4.1213
5.7944
4.8284
2.7071
2
11.6892
10.6124
12.1794
12.8751
13.664
9.72
10.5329
13.9229
13.5238
9.7621
9.3706
12.4171
11.9786
11.2193
9.289
7.956
8.6822
6.3912
7.1174
6.652
3.5224
6.2328
3.8335
4.668
1.5616
1.5616
2.4384
0.8844
0.5562
2.6268
-2.2242
-1.1168
1.402
-3.1902
-1.3756
-0.8756
-3.7822
-3.699
-2.8425
-2.7331
0.0903
-0.1509
0.108
-0.5991
1.0739
-0.3403
1.3327
0.6256
1.8503
2.1092
2.5574
3.0751
3.5234
3.7822
1.6609
0.9538
-3.8099
-0.7609
-0.8736
-4.2876
-3.8768
-4.0055
-4.3562
-2.9108
-2.1445
-2.2537
-3.0457
-0.0701
0.6892
0.2508
-1.5552
-1.198
1.5123
-0.7787
1.9316
2.397
3.2356
3.9618
0.8032
4.3811
1.3922
0.5154
0.5154
5
6
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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
585
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
00000371E07B30004000000000000000000000000000000000003C78B1020000000000014000001E04100000000D28C1D80432C183C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871888008E10000000000001002000000000000200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-(2-acetamidophenyl)sulfanyl-N-[(2S,3R)-2-methylquinuclidin-3-yl]benzamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[(2-acetamidophenyl)thio]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-(2-acetamidophenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-(2-acetamidophenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[(2-acetamidophenyl)thio]-N-[(2S,3R)-2-methylquinuclidin-3-yl]benzamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C23H27N3O2S/c1-15-22(17-11-13-26(15)14-12-17)25-23(28)18-7-9-19(10-8-18)29-21-6-4-3-5-20(21)24-16(2)27/h3-10,15,17,22H,11-14H2,1-2H3,(H,24,27)(H,25,28)/t15-,22-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
DTDHGXCTWYKEPE-NYHFZMIOSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
409.182398
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C23H27N3O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
409.54438
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1C(C2CCN1CC2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4NC(=O)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C[C@H]1[C@@H](C2CCN1CC2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4NC(=O)C
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
409.182398
29
2
2
0
0
0
0
0
1
6