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(3Z)-3-[[4-[[4-[(2Z)-2-[6-[(4-aminobenzoyl)amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

Formula:C37H27N7O9S Mutagenic:high Tumorigenic:high Reproductive Effective:none (3Z)-3-[[4-[[4-[(2Z)-2-[6-[(4-aminobenzoyl)amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is not a drug-like molecule.
MolName(3Z)-3-[[4-[[4-[(2Z)-2-[6-[(4-aminobenzoyl)amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
MolecularFormulaC37H27N7O9S
SmilesNc(cc1)ccc1C(Nc(cc1)cc(C=C(/C2=N\Nc(cc3)ccc3NC(c(cc3)ccc3N/N=C(/C=C3)\C=C(C(O)=O)C3=O)=O)S(O)(=O)=O)c1C2=O)=O
InChIInChI=1S/C37H27N7O9S/c38-23-5-1-20(2-6-23)36(48)40-27-13-15-29-22(17-27)18-32(54(51,52)53)33(34(29)46)44-42-26-11-9-24(10-12-26)39-35(47)21-3-7-25(8-4-21)41-43-28-14-16-31(45)30(19-28)37(49)50/h1-19,41-42H,38H2,(H,39,47)(H,40,48)(H,49,50)(H,51,52,53)
InChIKJSZCXAHDICJLQH-UHFFFAOYSA-N
TotalMolweight745.727
Molweight745.727
MonoisotopicMass745.159098
CLogP4.9855
CLogS-6.689
H Acceptors16
H Donors7
TotalSurfaceArea531.79
Relative PSA0.38382
PolarSurfaceArea267.19
Druglikeness0.63287
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritanthigh
Nasty Functionstwice activated DB
Shape Index0.59259
Fragments1
Non HAtoms54
NonCHAtoms17
Electronegative Atoms17
Rotatable Bond10
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms24
Sp3Atoms3
Symmetricatoms7
Amides2
Amines1
Aromatic Amines1
AcidicOxygens2
StereoCon

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