124137
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8.5991
8.5991
5.135
5.135
6.8671
3.403
2.5369
3.403
6.8671
10.3312
5.135
6.001
4.269
6.001
4.269
3.403
6.8671
7.7331
6.001
6.8671
7.7331
6.001
6.8671
7.7331
7.7331
8.5991
8.5991
9.4651
9.4651
5.672
6.538
4.269
6.538
4.269
7.404
4.5981
6.8671
3.403
5.4641
8.27
5.4641
6.655
6.2565
2
7.1962
8.5991
10.0021
10.8681
10.3312
-0.845
5.155
-1.845
-4.845
-3.845
-3.845
-2.345
-0.845
-1.845
4.155
-3.845
-3.345
-3.345
-2.345
-2.345
-1.845
-0.845
-0.345
-0.345
1.155
0.655
0.655
2.155
2.655
3.655
2.155
4.155
2.655
3.655
-4.155
-3.035
-3.965
-2.655
-1.725
-2.155
-5.155
-4.465
-4.465
-0.655
0.965
0.965
2.7376
2.0473
-2.035
3.965
1.535
2.345
3.845
4.775
5
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6
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5
8
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
573
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
6
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B3800060000000000000000000000000000000000346080000000000000014000001E02100800000C1EE1982630C882C00600880224D248028200002107000888814866890B3036C19395CE600867B000DBC807FAFCC64E08000020000000101000004000000020000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2S,3S,4S,5R,6R)-6-[4-[(4-amino-3-chloro-phenyl)methyl]-2-chloro-anilino]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2S,3S,4S,5R,6R)-6-[4-[(4-amino-3-chlorophenyl)methyl]-2-chloroanilino]-3,4,5-trihydroxy-2-oxanecarboxylic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2S,3S,4S,5R,6R)-6-[4-[(4-amino-3-chlorophenyl)methyl]-2-chloroanilino]-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2S,3S,4S,5R,6R)-6-[[4-[(4-azanyl-3-chloranyl-phenyl)methyl]-2-chloranyl-phenyl]amino]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2S,3S,4S,5R,6R)-6-[4-(4-amino-3-chloro-benzyl)-2-chloro-anilino]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C19H20Cl2N2O6/c20-10-6-8(1-3-12(10)22)5-9-2-4-13(11(21)7-9)23-18-16(26)14(24)15(25)17(29-18)19(27)28/h1-4,6-7,14-18,23-26H,5,22H2,(H,27,28)/t14-,15-,16+,17-,18+/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
WAHSIPRGCUJVRE-IECFSIQFSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
442.069842
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C19H20Cl2N2O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
443.2779
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC(=C(C=C1CC2=CC(=C(C=C2)NC3C(C(C(C(O3)C(=O)O)O)O)O)Cl)Cl)N
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC(=C(C=C1CC2=CC(=C(C=C2)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)Cl)Cl)N
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
145
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
442.069842
29
5
5
0
0
0
0
0
1
1