45479753
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255
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4.0037
6.6651
3.135
3.135
0.5369
1.403
4.5037
6.6651
8.3933
3.135
6.6613
7.5331
7.5254
8.3972
5.801
4.001
4.895
4.001
5.801
4.895
3.135
2.269
2.269
3.135
2.269
4.001
1.403
2.269
4.001
3.135
7.9334
7.1364
6.0511
6.447
9.0073
8.6115
7.125
7.9221
8.9291
4.8878
4.8878
1.732
1.732
4.538
1.732
4.538
0
5.0406
3.9667
5.0037
0
8.5409
2.5168
9.5168
8.0168
9.5168
11.5302
6.4926
5.486
6.5168
5.4926
6.9893
4.9893
6.486
6.996
7.0168
6.4821
8.0168
8.0376
8.5515
8.5168
7.0168
8.0168
5.5168
5.0168
5.0168
8.5168
4.0168
4.0168
3.5168
7.4627
7.4658
5.6027
4.9109
6.3759
7.0678
4.5159
4.5128
5.1739
5.8622
9.1714
6.7068
5.3268
5.3268
3.7068
3.7068
8.3268
11.8402
11.8402
0
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0
Compound
Canonicalized
5
2010.05.05
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
645
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
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B39800400000000000000000000000000000000003C6081000000000000814000001F00100800000C0CC1980C30C883C002008802A4D648008200002502000888810864C808647EC8D5D194618864B000C8D9C798D9A39E08000000040200001000000008040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid;hydrate;hydrochloride
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-fluoro-1-(4-fluorophenyl)-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid;hydrate;hydrochloride
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;hydrochloride
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-fluoranyl-1-(4-fluorophenyl)-4-oxidanylidene-7-piperazin-1-yl-quinoline-3-carboxylic acid;hydrate;hydrochloride
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-fluoro-1-(4-fluorophenyl)-4-keto-7-piperazino-quinoline-3-carboxylic acid;hydrate;hydrochloride
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C20H17F2N3O3.ClH.H2O/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24;;/h1-4,9-11,23H,5-8H2,(H,27,28);1H;1H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
TYXNYJHWEOUUIV-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
439.11104
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C20H20ClF2N3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
439.840306
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F.O.Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F.O.Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
73.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
439.11104
30
0
0
0
0
0
0
0
3
1