70680602
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6.3301
6.3301
4.5981
4.5981
2.866
2.866
6.3301
7.1962
5.4641
4.5981
5.4641
3.732
3.732
4.5981
4.5981
3.732
2.866
3.732
5.4641
5.4641
5.4641
5.4641
2
6.3301
7.1962
6.3301
7.1962
5.4641
6.3301
3.732
3.52
3.1215
2.654
2.2554
3.1951
6.001
4.0611
4.5981
5.252
4.8535
2.3291
1.69
1.4631
2.31
7.7331
7.7331
4.9272
7.1962
-2.905
2.095
-3.905
-5.905
-0.905
-6.905
0.095
6.595
6.595
0.095
3.595
-5.405
-4.405
-2.905
-0.905
-1.405
-5.905
-2.405
-2.405
-1.405
0.595
1.595
-1.405
3.095
3.595
5.095
4.595
4.595
6.095
-6.025
-3.8224
-4.5127
-5.3224
-6.0127
-2.715
-1.095
0.405
-6.525
2.1776
1.4873
-7.215
-0.8681
-1.715
-1.9419
3.285
4.905
4.905
7.215
8
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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
544
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B38004400000000000000000000000000000000003C400000000000000001C000001E06100800000C1EE5DA26BECF92C81608A80235F75C0082D820752F7008D8393F6FD80F37FBE5B79B8779A8E7D415FBF9C7B8710E0C006000080200180000C0001004003000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-[2-[5-chloro-4-[(2S)-2,3-dihydroxypropoxy]-2-methoxy-anilino]-2-oxo-ethyl]sulfanylpyridine-3-carboxylic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-[[2-[5-chloro-4-[(2S)-2,3-dihydroxypropoxy]-2-methoxyanilino]-2-oxoethyl]thio]-3-pyridinecarboxylic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-[2-[5-chloro-4-[(2S)-2,3-dihydroxypropoxy]-2-methoxyanilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-[2-[[4-[(2S)-2,3-bis(oxidanyl)propoxy]-5-chloranyl-2-methoxy-phenyl]amino]-2-oxidanylidene-ethyl]sulfanylpyridine-3-carboxylic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-[[2-[5-chloro-4-[(2S)-2,3-dihydroxypropoxy]-2-methoxy-anilino]-2-keto-ethyl]thio]nicotinic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C18H19ClN2O7S/c1-27-15-5-14(28-8-11(23)7-22)12(19)4-13(15)21-16(24)9-29-17-3-2-10(6-20-17)18(25)26/h2-6,11,22-23H,7-9H2,1H3,(H,21,24)(H,25,26)/t11-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
JUOFKXYNMCCWAA-NSHDSACASA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
442.06015
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C18H19ClN2O7S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
442.87066
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC(=C(C=C1NC(=O)CSC2=NC=C(C=C2)C(=O)O)Cl)OCC(CO)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC(=C(C=C1NC(=O)CSC2=NC=C(C=C2)C(=O)O)Cl)OC[C@H](CO)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
164
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
442.06015
29
1
1
0
0
0
0
0
1
3