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PDBeChem : Molecule Descriptors
Molecule : Q2D
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C25H24FIN6O4S2/c26-39(34,35)17-5-1-3-15(7-17)10-32-6-2-4-16(11-32)12-33-24-22(23(28)29-13-30-24)31-25(33)38-21-9-20-19(8-18(21)27)36-14-37-20/h1,3,5,7-9,13,16H,2,4,6,10-12,14H2,(H2,28,29,30)/t16-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
GWFJRSCGJINASO-MRXNPFEDSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
c12ncnc(c1nc(n2CC3CN(CCC3)Cc4cccc(c4)S(F)(=O)=O)Sc6c(cc5c(OCO5)c6)I)N |
4 |
SMILES
|
CACTVS |
3.385 |
Nc1ncnc2n(C[CH]3CCCN(C3)Cc4cccc(c4)[S](F)(=O)=O)c(Sc5cc6OCOc6cc5I)nc12 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(cc(c1)S(=O)(=O)F)CN2CCCC(C2)Cn3c4c(c(ncn4)N)nc3Sc5cc6c(cc5I)OCO6 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Nc1ncnc2n(C[C@@H]3CCCN(C3)Cc4cccc(c4)[S](F)(=O)=O)c(Sc5cc6OCOc6cc5I)nc12 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(cc(c1)S(=O)(=O)F)CN2CCC[C@H](C2)Cn3c4c(c(ncn4)N)nc3Sc5cc6c(cc5I)OCO6 |
|