70680601
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12.3923
12.3923
8.9282
8.0622
9.7942
10.6603
7.1962
10.6603
7.1962
8.9282
12.3923
2.866
2
13.2583
11.5263
10.6603
5.4641
11.5263
8.9282
8.9282
9.7942
8.0622
9.7942
8.0622
10.6603
7.1962
6.3301
9.7942
11.5263
8.0622
6.3301
9.7942
10.6603
11.5263
8.0622
7.1962
5.4641
4.5981
11.5263
3.732
8.0622
3.732
4.5981
11.5263
2.866
12.3923
13.2583
13.2583
12.3923
11.5263
12.3923
8.9282
9.4651
9.7942
8.0622
9.5822
9.1836
8.2742
8.6728
7.5252
9.7942
10.6603
6.6592
5.7932
9.2573
8.5991
12.0632
7.1962
10.1233
4.5981
3.1951
7.7522
7.5252
8.3722
4.5981
11.3142
10.9157
13.7953
13.7953
2.3291
10.9893
13.2583
0.845
5.845
-8.155
-1.655
-3.655
-2.155
-3.155
-0.155
-5.155
2.845
3.845
-10.655
-9.155
10.345
10.345
3.845
-9.155
7.345
-2.155
-3.155
-1.655
-3.655
-0.655
-4.655
0.845
-6.155
-6.655
1.345
1.345
-6.655
-7.655
2.345
2.845
2.345
-7.655
-8.155
-8.155
-7.655
4.345
-8.155
2.345
-9.155
-9.655
5.345
-9.655
6.845
7.345
8.345
8.845
8.345
9.845
-1.535
-2.845
-2.275
-3.035
-0.0724
-0.7627
-5.2376
-4.5473
-1.965
-4.275
-2.775
-3.465
-6.345
1.035
-6.345
2.655
-8.775
4.155
-7.035
-7.845
2.8819
2.035
1.8081
-10.275
5.9276
5.2373
7.035
8.655
-10.965
8.655
10.965
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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
1140
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
16
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
17
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07F3D004400000000000000000000000000000000003C788100000000000001F400001F06100800000C1EE5DE2EBECF92C81608A80335F75C0082D820752F7008D8393F6FD80F37FBE5B79B8779A8E7D415FBF9C7F8F9FF9E006001080200180000C0021004003000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-[3-[(2R,3R,4R,5R)-6-[4-[[2-[(5-carboxy-2-pyridyl)sulfanyl]acetyl]amino]-2-chloro-5-methoxy-phenoxy]-2,3,4,5-tetrahydroxy-hexoxy]-5-fluoro-phenyl]pyridine-3-carboxylic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-[3-[(2R,3R,4R,5R)-6-[4-[[2-[(5-carboxy-2-pyridinyl)thio]-1-oxoethyl]amino]-2-chloro-5-methoxyphenoxy]-2,3,4,5-tetrahydroxyhexoxy]-5-fluorophenyl]-3-pyridinecarboxylic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-[3-[(2R,3R,4R,5R)-6-[4-[[2-(5-carboxypyridin-2-yl)sulfanylacetyl]amino]-2-chloro-5-methoxyphenoxy]-2,3,4,5-tetrahydroxyhexoxy]-5-fluorophenyl]pyridine-3-carboxylic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-[3-[(2R,3R,4R,5R)-6-[4-[2-(5-carboxypyridin-2-yl)sulfanylethanoylamino]-2-chloranyl-5-methoxy-phenoxy]-2,3,4,5-tetrakis(oxidanyl)hexoxy]-5-fluoranyl-phenyl]pyridine-3-carboxylic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-[3-[(2R,3R,4R,5R)-6-[4-[[2-[(5-carboxy-2-pyridyl)thio]acetyl]amino]-2-chloro-5-methoxy-phenoxy]-2,3,4,5-tetrahydroxy-hexoxy]-5-fluoro-phenyl]nicotinic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C33H31ClFN3O12S/c1-48-27-10-26(21(34)9-23(27)38-28(41)15-51-29-5-3-17(12-37-29)33(46)47)50-14-25(40)31(43)30(42)24(39)13-49-20-7-18(6-19(35)8-20)22-4-2-16(11-36-22)32(44)45/h2-12,24-25,30-31,39-40,42-43H,13-15H2,1H3,(H,38,41)(H,44,45)(H,46,47)/t24-,25-,30-,31-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
HTDBANWISVPXTR-KWINWIPXSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
747.1301
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C33H31ClFN3O12S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
748.128543
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(C(C(C(COC3=CC(=CC(=C3)C4=NC=C(C=C4)C(=O)O)F)O)O)O)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]([C@H]([C@@H]([C@@H](COC3=CC(=CC(=C3)C4=NC=C(C=C4)C(=O)O)F)O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
263
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
747.1301
51
4
4
0
0
0
0
0
1
3