70702458
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9.0084
8.0622
7.1962
3.732
4.5981
7.5622
8.5622
10.592
5.4641
9.0084
10.592
6.3301
7.1962
6.3301
7.1962
8.0622
8.0622
5.4641
4.5981
4.5981
9.592
2.866
4.5981
8.9282
2
2.366
3.366
11.092
12.092
5.7932
6.6592
5.7196
6.1181
6.7976
7.5947
6.0747
5.6762
3.9875
4.386
5.2181
4.5981
3.9781
9.2382
9.4651
8.6182
10.902
1.69
1.4631
2.31
2.903
2.056
1.8291
2.8291
3.676
3.903
12.092
12.712
12.092
-0.0792
1.616
1.116
0.116
-1.384
2.482
0.75
-2.616
0.116
-1.6887
-0.884
-0.384
0.116
-1.384
-1.884
-0.384
-1.384
1.116
-0.384
1.616
-0.884
-0.384
2.616
2.116
-0.884
0.4821
-1.25
-1.75
-1.75
-0.694
0.426
-1.2763
-1.9666
-2.3589
-2.3589
1.0084
1.6986
1.7237
1.0334
2.616
3.236
2.616
1.5791
2.426
2.653
-0.347
-0.347
-1.194
-1.4209
0.7921
1.019
0.1721
-1.56
-1.7869
-0.94
-2.37
-1.75
-1.13
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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
703
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B3800600000000000000000000000000160000000300000000000000058018000001E04100000000C7CE1D606839913C8140AAC0105707C7000F0A96108390118143848088226026098018C10002E9702D848239050030000000000000000000001000440006200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
[2-acetamido-6-[tert-butoxycarbonyl(propyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl] methanesulfonate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
methanesulfonic acid [2-acetamido-6-[[(2-methylpropan-2-yl)oxy-oxomethyl]-propylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl] ester
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
[2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl] methanesulfonate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
[2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonyl-propyl-amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl] methanesulfonate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
methanesulfonic acid [2-acetamido-6-[tert-butoxycarbonyl(propyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl] ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C18H29N3O6S2/c1-7-10-21(17(23)26-18(3,4)5)13-9-8-12-15(14(13)27-29(6,24)25)28-16(20-12)19-11(2)22/h13-14H,7-10H2,1-6H3,(H,19,20,22)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
WVXQLSBCTPQOMG-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
447.149778
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C18H29N3O6S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
447.56936
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCN(C1CCC2=C(C1OS(=O)(=O)C)SC(=N2)NC(=O)C)C(=O)OC(C)(C)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCN(C1CCC2=C(C1OS(=O)(=O)C)SC(=N2)NC(=O)C)C(=O)OC(C)(C)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
152
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
447.149778
29
2
0
2
0
0
0
0
1
5