24671
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16
16
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11
8
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6
1
1
1
1
1
1
1
1
1
3
1
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1
7
-1
10
-1
1
1
1
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7
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9
23
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26
17
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20
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16
17
32
22
19
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19
28
27
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24
33
29
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39
1
2
2
1
1
2
2
1
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2
1
1
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1
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1
1
1
1
2
2
1
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1
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1
1
1
1
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1
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5
255
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4.5981
2.866
3.732
2
9.2475
7.4806
4.5981
3.5981
5.5981
2
3.366
2.366
6.358
8.1282
7.2641
8.2274
9.0375
9.7018
9.1984
5.4641
5.4641
7.2641
4.5981
6.358
4.5981
3.732
9.6951
10.7018
3.732
11.1984
10.6951
8.1628
7.7998
6.3509
4.5981
9.383
11.0138
3.1951
11.003
11.8184
-1.5
1.5
-3
3
0.8552
-2.1782
-2.5
-1.5
-1.5
2
2.366
0.634
-0.5347
-0.5242
-0.0208
-1.5133
-0.1225
-0.8621
-1.7262
0
1
1.0208
-0.5
1.5347
1.5
1
-2.5942
-0.866
0
-1.7339
-2.598
0.0949
1.3329
2.1546
2.12
-3.1299
-0.3302
-0.31
-3.1361
-1.7363
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
13
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31
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31
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
853
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
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
1
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C07A3C306000000000000000000000000001800000003C6080000000000060B1F400001E04000000000D0C81DE0030C1F2081002A803A4724470C2806025022008983D3064D80820FAC89591842108608000C8C9871988C08E80040080401201000008010080240201000008000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
disodium;2-(1,3-dioxoindan-2-yl)quinoline-6,8-disulfonate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
disodium;2-(1,3-dioxo-2-indenyl)quinoline-6,8-disulfonate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
disodium;2-(1,3-dioxoinden-2-yl)quinoline-6,8-disulfonate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
disodium;2-[1,3-bis(oxidanylidene)inden-2-yl]quinoline-6,8-disulfonate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
disodium;2-(1,3-diketoindan-2-yl)quinoline-6,8-disulfonate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C18H11NO8S2.2Na/c20-17-11-3-1-2-4-12(11)18(21)15(17)13-6-5-9-7-10(28(22,23)24)8-14(16(9)19-13)29(25,26)27;;/h1-8,15H,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
FZUOVNMHEAPVBW-UHFFFAOYSA-L
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
476.956497
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C18H9NNa2O8S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
477.375499
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C2C(=C1)C(=O)C(C2=O)C3=NC4=C(C=C(C=C4C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C2C(=C1)C(=O)C(C2=O)C3=NC4=C(C=C(C=C4C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
178
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
476.956497
31
0
0
0
0
0
0
0
3
3