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(3Z)-7-anilino-4-oxo-3-[[6-sulfo-4-[[6-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonic acid

Formula:C42H29N7O13S4 Mutagenic:high Tumorigenic:high Reproductive Effective:high (3Z)-7-anilino-4-oxo-3-[[6-sulfo-4-[[6-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonic acid is not a drug-like molecule.
MolName(3Z)-7-anilino-4-oxo-3-[[6-sulfo-4-[[6-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonic acid
MolecularFormulaC42H29N7O13S4
SmilesOS(c1cccc(/N=N/c(c2cc(S(O)(=O)=O)ccc22)ccc2/N=N/c(c2cc(S(O)(=O)=O)ccc22)ccc2N/N=C(\C(S(O)(=O)=O)=Cc2c3ccc(Nc4ccccc4)c2)/C3=O)c1)(=O)=O
InChIInChI=1S/C42H29N7O13S4/c50-42-31-12-9-26(43-25-5-2-1-3-6-25)19-24(31)20-40(66(60,61)62)41(42)49-48-37-16-18-39(35-23-30(65(57,58)59)11-14-33(35)37)47-46-36-15-17-38(34-22-29(64(54,55)56)10-13-32(34)36)45-44-27-7-4-8-28(21-27)63(51,52)53/h1-23,43,48H,(H,51
InChIKBIUULMVSBRJOFU-UHFFFAOYSA-N
TotalMolweight967.992
Molweight967.992
MonoisotopicMass967.070618
CLogP4.1668
CLogS-8.991
H Acceptors20
H Donors6
TotalSurfaceArea642.11
Relative PSA0.40527
PolarSurfaceArea353.93
Druglikeness-9.6876
Mutagenichigh
Tumorigenichigh
Reproductive Effectivehigh
Irritanthigh
Nasty Functionsazo
Shape Index0.45455
Fragments1
Non HAtoms66
NonCHAtoms24
Electronegative Atoms24
Rotatable Bond12
Rings Closures8
Small Rings8
Aromatic Rings7
Aromatic Atoms38
Sp3Atoms8
Symmetricatoms6
Amines1
Aromatic Amines1
AcidicOxygens4
StereoCon

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