5353990
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6.0678
9.1837
6.9338
8.6822
4.6839
3.4037
10.5194
3.4075
5.1854
2.5357
6.0678
7.7998
6.9338
6.0678
5.1738
8.6938
7.7998
6.9338
5.1738
9.5998
4.2678
8.6938
9.5998
8.1838
4.2678
10.531
4.3252
6.0572
10.531
3.4037
11.4748
11.4748
6.0743
7.7933
6.5353
7.3323
5.9156
7.6505
7.8676
8.7171
5.7578
8.8675
10.5238
5.7534
6.5976
6.3609
4.009
3.7919
4.6414
9.2155
12.0105
12.0105
2
2.5334
11.0528
2.8718
1.5754
-1.831
2.0754
2.11
1.9818
-0.9488
2.153
2.0995
-1.9592
0.6029
-0.4246
-0.4246
-0.9246
0.5754
-0.9593
-0.9593
0.5754
1.0754
1.11
-0.4455
-0.4455
1.11
0.5962
-1.8195
0.5962
-1.0024
-2.4692
-2.4492
1.1531
1.0995
-0.4671
0.6179
-1.2746
-1.2746
-1.3996
-1.3996
-1.3743
-1.5033
-2.3528
-2.1357
2.1123
-2.3644
-1.6223
-2.9897
-2.753
-1.9087
-1.9359
-2.7854
-3.0025
2.4261
-0.7792
0.9299
0.9149
-0.0171
2.4692
2.4116
3
3
3
3
3
8
8
8
8
8
8
11
12
14
15
16
20
20
23
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31
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34
1
37
24
23
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31
32
32
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
971
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
10
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
6
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
1
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B3C000000000000000000000000000000000000003060C1000000000000C10000001E00100800000D6CC198043206834002008802A0524002020000202000088801CE08C90827328A913284700027C011089947DEFAF7AE8000010000180000C000068400340000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z)-2-[amino(hydroxy)methylene]-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z)-2-[amino(hydroxy)methylidene]-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z)-2-[amino(hydroxy)methylidene]-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z)-2-[azanyl(oxidanyl)methylidene]-4-(dimethylamino)-6-methyl-6,10,11,12a-tetrakis(oxidanyl)-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z)-2-[amino(hydroxy)methylene]-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,30-32H,7,23H2,1-3H3/b20-14-
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
JYHCQVWYCGHXGP-ZHZULCJRSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-1.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
444.153266
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C22H24N2O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
444.43456
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1(C2CC3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1(C2CC3C(C(=O)/C(=C(\N)/O)/C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
182
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
444.153266
32
5
0
5
1
1
0
0
1
168