54683835
1
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11
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13
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22
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24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
17
17
8
8
8
8
8
8
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
4
4
5
5
6
6
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8
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9
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10
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11
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16
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17
17
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20
20
20
22
23
23
24
24
24
19
19
13
21
14
36
16
37
18
38
21
22
12
22
31
23
43
44
12
14
15
25
13
26
19
20
16
27
18
21
17
28
18
29
30
32
33
34
35
23
24
39
40
41
42
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
11
12
14
15
25
3
1
12
9
11
13
26
3
1
13
3
12
19
20
3
1
14
4
11
16
27
3
1
16
5
14
17
28
3
1
23
10
22
24
39
3
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
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31
32
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36
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39
40
41
42
43
44
2
2
3.5
6.1144
7.8962
6.1144
4.366
2.634
4.366
2.634
5.232
4.366
3.5
6.126
5.232
7.0321
7.0321
6.126
2.5
3
4.366
3.5
3.5
4.366
5.2255
5.1022
6.858
7.0271
7.6429
7.2411
4.903
1.88
2.4631
2.69
3.5369
6.6477
8.4343
6.6477
3.5
4.056
4.903
4.676
2.634
2.097
1.5006
-0.2314
1.6346
-0.9
0.1105
3.1692
3.1346
-0.8654
-0.8654
-2.8654
0.6346
0.1346
0.6346
0.0999
1.6346
0.6138
1.6554
2.1693
0.6346
-0.2314
2.1346
-1.3654
-2.3654
-2.8654
-0.2154
-0.2904
-0.3321
-0.2362
1.5493
2.2391
-1.1754
0.6346
0.0786
-0.7684
-0.5414
-1.2162
0.4184
3.4854
-3.2154
-3.4023
-3.1754
-2.3285
-3.4854
-2.5554
3
3
3
3
3
3
11
12
13
14
16
23
25
26
19
27
28
39
0
Compound
Canonicalized
5
2011.12.21
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
584
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
5
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E0733800060000000000000000000000000000000000244000000000000000800000001E02100800000D7FE180C6020802C00600880201D0180000000020200000088188034803541201A00017500007D600992103FEECFCCE00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-2-benzopyran-4-yl]propanamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-azanyl-N-[3-[bis(chloranyl)methyl]-3-methyl-5,6,8-tris(oxidanyl)-1-oxidanylidene-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-1-keto-3-methyl-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propionamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C14H20Cl2N2O6/c1-4(17)11(22)18-10-8-7(5(19)3-6(20)9(8)21)12(23)24-14(10,2)13(15)16/h4,6,8-10,13,19-21H,3,17H2,1-2H3,(H,18,22)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
RBCHRRIVFAIGFI-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-0.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
382.069842
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C14H20Cl2N2O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
383.2244
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(C(=O)NC1C2C(C(CC(=C2C(=O)OC1(C)C(Cl)Cl)O)O)O)N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(C(=O)NC1C2C(C(CC(=C2C(=O)OC1(C)C(Cl)Cl)O)O)O)N
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
142
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
382.069842
24
6
0
6
0
0
0
0
1
10