10736
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17
17
8
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1
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1
7
-1
10
1
1
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79
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1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
2
1
1
1
1
24
9
26
27
64
3
1
26
4
24
29
67
3
1
1
5
255
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2
3
4
5
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79
6.001
4.269
6.001
2.5369
6.8671
6.001
2.5369
4.269
4.269
3.403
12.9292
13.7953
12.0632
14.6613
11.1972
15.5273
10.3312
16.3933
9.4651
17.2594
8.5991
18.1254
7.7331
4.269
18.9914
3.403
5.135
6.8671
3.403
19.8574
2.5369
4.269
5.135
2.5369
4.269
3.403
5.135
13.3278
12.5307
13.3967
14.1938
11.6647
12.4617
15.0598
14.2628
11.5957
10.7987
15.1288
15.9258
9.9326
10.7297
16.7919
15.9948
9.8637
9.0666
16.8608
17.6579
8.2006
8.9976
18.5239
17.7269
8.1316
7.3346
5.0051
18.5929
19.3899
3.403
4.7365
5.5335
20.1674
20.3944
19.5474
3.732
2
4.8059
2
2
4.8059
5.135
4
4
1
1
-0.5
2
-4
-4
2
-3.5
1
0.5
0.5
1
1
0.5
0.5
1
1
0.5
0.5
1
1
1
0.5
0.5
0.5
0.5
-0.5
1
-1
-1
2.5
-2
-2
-2.5
3.5
1.475
1.475
0.0251
0.0251
0.0251
0.0251
1.475
1.475
1.475
1.475
0.0251
0.0251
0.0251
0.0251
1.475
1.475
1.475
1.475
0.0251
0.0251
0.0251
0.0251
1.475
1.475
1.475
1.475
1.425
0.0251
0.0251
1.35
0.0251
0.0251
0.4631
1.31
1.5369
2.31
-0.69
-0.69
0.69
-2.31
-2.31
4.12
3
3
8
8
8
8
8
8
24
26
29
29
31
32
34
35
64
67
31
32
34
35
36
36
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
639
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
21
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07B3800060000000000000000000000000000000000300000000000000000010000001E02140800000C3FE198C632C882D04600890225D25B00820000200200288881086C8A4A3632809191C7700065D60198D80798D8A18E08000000000000001000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] hexadecanoate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
hexadecanoic acid [2-[(2,2-dichloro-1-oxoethyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] hexadecanoate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
[2-[2,2-bis(chloranyl)ethanoylamino]-3-(4-nitrophenyl)-3-oxidanyl-propyl] hexadecanoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
palmitic acid [2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C27H42Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)37-20-23(30-27(34)26(28)29)25(33)21-16-18-22(19-17-21)31(35)36/h16-19,23,25-26,33H,2-15,20H2,1H3,(H,30,34)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
PXKHGMGELZGJQE-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.02.08
9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
560.241992
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C27H42Cl2N2O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
561.53818
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCCCCCCCCCCCCC(=O)OCC(C(C1=CC=C(C=C1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCCCCCCCCCCCCC(=O)OCC(C(C1=CC=C(C=C1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
121
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
560.241992
37
2
0
2
0
0
0
0
1
2