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PDBeChem : Molecule Descriptors
Molecule : 1JE
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C16H17Cl2NO3/c1-2-6-16(8-12(20)21)15-9(5-7-22-16)13-10(17)3-4-11(18)14(13)19-15/h3-4,19H,2,5-8H2,1H3,(H,20,21)/t16-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
DKHFCUNJXIAWGU-MRXNPFEDSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(O)CC3(OCCc2c3nc1c(Cl)ccc(Cl)c12)CCC |
4 |
SMILES
|
CACTVS |
3.370 |
CCC[C]1(CC(O)=O)OCCc2c1[nH]c3c(Cl)ccc(Cl)c23 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCCC1(c2c(c3c(ccc(c3[nH]2)Cl)Cl)CCO1)CC(=O)O |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
CCC[C@]1(CC(O)=O)OCCc2c1[nH]c3c(Cl)ccc(Cl)c23 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCC[C@]1(c2c(c3c(ccc(c3[nH]2)Cl)Cl)CCO1)CC(=O)O |
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