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(3E)-3-[[4-[(E)-2-[4-[(2E)-2-(4-carboxy-2,6-dioxopyridin-3-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-2,6-dioxopyridine-4-carboxylic acid

Formula:C26H18N6O14S2 Mutagenic:high Tumorigenic:high Reproductive Effective:none (3E)-3-[[4-[(E)-2-[4-[(2E)-2-(4-carboxy-2,6-dioxopyridin-3-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-2,6-dioxopyridine-4-carboxylic acid is not a drug-like molecule.
MolName(3E)-3-[[4-[(E)-2-[4-[(2E)-2-(4-carboxy-2,6-dioxopyridin-3-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-2,6-dioxopyridine-4-carboxylic acid
MolecularFormulaC26H18N6O14S2
SmilesOC(C(/C(/C(N1)=O)=N\Nc2cc(S(O)(=O)=O)c(/C=C/c(ccc(N/N=C(\C(C(O)=O)=CC(N3)=O)/C3=O)c3)c3S(O)(=O)=O)cc2)=CC1=O)=O
InChIInChI=1S/C26H18N6O14S2/c33-19-9-15(25(37)38)21(23(35)27-19)31-29-13-5-3-11(17(7-13)47(41,42)43)1-2-12-4-6-14(8-18(12)48(44,45)46)30-32-22-16(26(39)40)10-20(34)28-24(22)36/h1-10,29-30H,(H,37,38)(H,39,40)(H,27,33,35)(H,28,34,36)(H,41,42,43)(H,44,45,46)
InChIKHYCPIMRAYBQXML-UHFFFAOYSA-N
TotalMolweight702.589
Molweight702.589
MonoisotopicMass702.032244
CLogP-1.8308
CLogS-0.374
H Acceptors20
H Donors8
TotalSurfaceArea462.78
Relative PSA0.5546
PolarSurfaceArea341.22
Druglikeness1.9299
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritanthigh
Nasty Functionstwice activated DB
Shape Index0.5
Fragments1
Non HAtoms48
NonCHAtoms22
Electronegative Atoms22
Rotatable Bond10
Rings Closures4
Small Rings4
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms6
Symmetricatoms25
Amides2
AcidicOxygens4
StereoCon

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