Is it expected or is there any easy explanation why three different smiles create the same fingerprint? Are compounds come from the same synthetic library.
1st Compound Canonical Smile: O=C1N[C@H]2C[C@H](N(C2)Cc2ccncc2)C(=O)N2CCO[C@@H](C2)CN(C[C@H]2O[C@@H](C1)[C@H](O)[C@@H]2O)C(=O)C1CC1 InchiKey: FQBFZRAABMTECZ-BLZXGSKESA-N Formula: C27H37N5O7 Mol Weight: 543.612 2nd Compound Canonical Smile: O=C1N[C@@H]2CN([C@@H](C2)C(=O)N2CCO[C@@H](C2)CN(C[C@H]2O[C@@H](C1)[C@H](O)[C@@H]2O)C(=O)CC(C)(C)C)Cc1ccncc1 InchiKey: MGQQDDGDXATMAK-QEHADNFDSA-N Formula: C29H43N5O7 Mol Weight: 573.681 3rd Compound Canonical Smile: O=C1N[C@H]2C[C@H](N(C2)Cc2ccncc2)C(=O)N2CCO[C@@H](C2)CN(C[C@H]2O[C@@H](C1)[C@H](O)[C@@H]2O)C(=O)C InchiKey: VCBCUIGRWFWUDB-KDTKDTIDSA-N Formula: C25H35N5O7 Mol Weight: 517.575 The Fingerprint generated for all three compounds is the same: 8399392, 537051136, 393233, 134218496, 2415919137, 8388608, 1073741824, 805323777, 168820760, 931135619, 941393456, 1073741856, 513, 31465472, 33554432, 270532616, 1016076, 2151158792, 25698305, 2516617274, 1073983488, 2097156, 16843232, 2097152, 536875016, 0, 2097168, 1835200, 2214659584, 1065216, 16808960, 491586 Using OpenBabel 3.1.1 via the PHP extension
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