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(1S,2R,6S,7R,8R,10S)-4-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

Formula:C22H17N3O5 Mutagenic:high Tumorigenic:high Reproductive Effective:high (1S,2R,6S,7R,8R,10S)-4-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is a drug-like molecule.
MolName(1S,2R,6S,7R,8R,10S)-4-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
MolecularFormulaC22H17N3O5
Smiles[O-][N+](c(cccc1)c1-c1ccc(/C=N\N(C([C@H]2[C@@H]([C@H]3[C@@H]4C3)C=C[C@@H]4[C@@H]22)=O)C2=O)o1)=O
InChIInChI=1S/C22H17N3O5/c26-21-19-12-6-7-13(16-9-15(12)16)20(19)22(27)24(21)23-10-11-5-8-18(30-11)14-3-1-2-4-17(14)25(28)29/h1-8,10,12-13,15-16,19-20H,9H2/t12-,13+,15-,16-,19-,20+/m0/s1
InChIKQIKAXQVLNLCFNZ-QPXCPLOPSA-N
TotalMolweight403.393
Molweight403.393
MonoisotopicMass403.116822
CLogP2.0012
CLogS-5.594
H Acceptors8
TotalSurfaceArea278.2
Relative PSA0.30794
PolarSurfaceArea108.7
Druglikeness2.2246
Mutagenichigh
Tumorigenichigh
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro; imine/hydrazone of aldehyde
Shape Index0.5
Fragments1
Non HAtoms30
NonCHAtoms8
Electronegative Atoms8
StereoCenters6
Rotatable Bond4
Rings Closures6
Small Rings9
Aromatic Rings2
Aromatic Atoms11
Sp3Atoms8
AcidicOxygens1
StereoConthis enantiomer

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