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255
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10.1414
3.2018
3.2018
1.4534
1.4534
7.496
7.496
4.9502
4.9502
6.659
6.659
4.0678
4.0678
4.9617
4.9617
2.3358
2.3358
3.2018
3.2018
5.8678
5.8678
5.8104
5.8104
1.4418
1.4418
5.7988
5.7988
0.5357
0.5357
6.6474
6.6474
7.5076
7.5076
6.4035
6.4035
4.4097
4.4097
6.0291
6.4197
6.4197
6.0291
5.58
5.1895
5.1895
5.58
0
0
7.1995
7.1995
6.4286
6.0381
6.0381
6.4286
0.9201
0.9201
7.7264
8.1169
8.1169
7.7264
8.0294
8.0294
11.1414
6.6275
4.8805
8.8805
8.9151
4.8459
13.4449
0.3162
8.9151
4.8459
10.935
2.826
7.3805
6.3805
7.9152
5.8459
6.3805
7.3805
5.8805
7.8805
7.4013
6.3597
9.4251
4.336
7.9152
5.8459
3.336
10.425
7.4013
6.3597
1.8261
11.9349
1.3161
12.4449
6.0476
7.7134
9.2189
4.5422
8.845
9.5398
4.2212
4.9161
11.0051
10.3103
3.4507
2.7559
7.7134
6.0476
10.6312
3.1298
12.5151
11.8202
1.9408
1.246
9.2313
4.5297
11.8648
12.5596
1.2014
1.8962
13.761
0
6.6275
8
8
8
8
8
8
8
8
8
8
8
8
12
12
13
14
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0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
571
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
10
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
9
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB8000400000000000000000000000000000000003060C0000000000000C14000001E00100800000C0CE1980630C682C002008802A45240008200002522000888810E6CC80A763EC294939471C864F011D8D947DFD8F38E81008140001A00008201068000340000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;hydrochloride
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;hydrochloride
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;hydrochloride
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
1,4-bis[2-(2-hydroxyethylamino)ethylamino]-5,8-bis(oxidanyl)anthracene-9,10-dione;hydrochloride
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-9,10-anthraquinone;hydrochloride
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C22H28N4O6.ClH/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;/h1-4,23-30H,5-12H2;1H
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
MKCBCZDNNZPMCG-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
480.177562
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C22H29ClN4O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
480.94186
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO.Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO.Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
163
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
480.177562
33
0
0
0
0
0
0
0
2
95