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10.5194
6.0678
8.6822
4.8427
6.9338
3.4037
8.6822
10.5194
3.4075
5.1854
2.5357
6.0678
6.0678
6.9338
5.1738
7.7998
7.7998
6.9338
8.6938
5.1738
4.2678
4.2678
8.6938
9.5998
9.5998
5.197
4.1855
3.4037
10.531
10.531
11.4748
11.4748
6.0743
6.5353
7.3323
5.7149
7.7933
5.8054
8.1527
5.6693
4.577
4.1783
3.5655
4.1926
5.2041
5.8169
8.1417
4.2334
9.2155
12.0105
12.0105
2
2.5334
11.0528
-1.7573
1.8203
-1.7143
2.2986
2.3203
-0.7038
2.3549
2.398
2.3445
-1.7143
0.8478
-0.1797
0.8203
-0.6797
-0.7143
-0.1797
0.8203
1.3203
-0.7143
1.355
-0.2005
0.8412
1.355
-0.2005
0.8412
-2.7142
-1.7258
1.3445
-0.7574
1.3981
-0.2222
0.8628
-1.0296
-1.1546
-1.1546
-1.017
-1.0296
-1.7071
-1.017
2.2953
-2.7214
-1.1059
-1.733
-2.3458
-3.3342
-2.707
-2.018
2.4133
2.6711
-0.5342
1.1749
1.1599
0.2278
2.7142
6
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1
Compound
Canonicalized
5
2011.12.21
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
961
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
7
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B3C00040000000000000000000000000000000000306081000000000000810000001E02100800000D7EE19826320683C002008802A1521002820000202500088881CE0AC809373E8B923284700027F011099907FEFEF7AE8020012000190000C040064000320000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(1S,4aS,11R,11aS,12aS)-3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-dimethyl-ammonium
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(1S,4aS,11R,11aS,12aS)-3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-dimethylammonium
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(1S,4aS,11R,11aS,12aS)-3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-dimethylazanium
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(1S,4aS,11R,11aS,12aS)-3-aminocarbonyl-10-chloranyl-4,4a,6,7,11-pentakis(oxidanyl)-2,5-bis(oxidanylidene)-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-dimethyl-azanium
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(1S,4aS,11R,11aS,12aS)-3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-2,5-diketo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-dimethyl-ammonium
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31)/p+1/t6-,7-,14-,15+,21+/m0/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
GUXHBMASAHGULD-KXPGYZOPSA-O
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
0.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
465.106468
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C21H22ClN2O8+
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
465.86098
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C[NH+](C)C1C2CC3C(C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C[NH+](C)[C@H]1[C@@H]2C[C@@H]3[C@H](C4=C(C=CC(=C4C(=C3C(=O)[C@]2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
183
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
465.106468
32
5
5
0
0
0
0
0
1
132