jablonkagroup/rdkit_features · Datasets at Hugging Face

The molecular formula of the chemical with SMILES CC(C)(C)OC(=O)NC[C@@H]1CC[C@@H](C1)NC(=O)N[C@@H]2CC(=O)N(C2)[C@@H]3C[C@H]3c4ccccc4 is C17H29N4O+.

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The molecular formula of the compound with SMILES C[C@H](C#C)OC(=O)C1(CCSCC1)C(=O)OC(C)(C)C is C21H34BrN4O2+.

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The chemical formula of the molecule with SMILES C1CC[C@H]2[C@@H](C1)C[C@H]([NH2+]2)C(=O)NCC[NH+]3CCN(CC3)C(=O)C4CCC4 is C13H16BrN4OS2+.

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The molecular formula of the chemical with SMILES C1CC2(C1)[C@@H]([C@@H]3[C@@H]2OCC3)N=CC4CCON4 is C18H20ClN3O5S.

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The formula of the compound with SMILES C[C@H](c1ccc(cc1)n2ccnc2)[NH2+][C@@]3(CC3(C)C)C is C27H30ClN3O3.

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The molecular formula of the chemical with SMILES CCc1c(cco1)C(=O)N2Cc3cccc(c3C[C@H]2CC)Br is C20H29N4O+.

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The chemical formula of the chemical with SMILES c1c(cc(c(c1C(=O)NCCc2cscn2)Cl)Br)S(=O)(=O)N is C15H19N7O.

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The formula of the chemical with SMILES C[C@]1(CC1(C)C)NC(=O)C(=O)Nc2ccc(nc2C(F)(F)F)OC is C8H8BrF3O3S2.

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The molecular formula of the compound with SMILES C[NH+](CC/C=C/c1cccnc1)Cc2c(cco2)OC is C24H36N7S+.

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The chemical formula of the chemical with SMILES c1cc(ccc1[C@H]2[C@@H](CCCO2)NC(=O)NCC(CN)(F)F)Cl is C17H10F4N2O.

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The chemical formula of the compound with SMILES CCOc1c(c(cc(c1F)F)C(=O)NC2(CCC2)c3ccc(cc3)NC(=O)c4cnc(nc4)C)F is C23H24ClN3O2S.

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The formula of the compound with SMILES C[C@H]1[C@@H](CCO1)[NH+](CCOC)CC(=O)NC2CC[NH+](CC2)C(C)C is C21H21ClN4O2S.

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The formula of the compound with SMILES C[C@H](c1ccc(cc1OC(F)F)F)NC(=O)Nc2ccc3c(c2)n(c(=O)n(c3=O)C)C is C18H19BrN4O2.

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The molecular formula of the chemical with SMILES C[C@@H]1Cn2c(cc(n2)C(=O)OCCC=C)CN1C(=O)OC(C)(C)C is C20H14Cl4N4O2.

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The chemical formula of the chemical with SMILES CCOCCN(Cc1ccc(o1)C(=O)[O-])C(=O)Cc2c[nH]c3c2cccn3 is C13H16BrClN3O2S3+.

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The chemical formula of the molecule with SMILES CC(=O)N1CCN(CC12CCCCC2)C(=O)C(=O)N(C)CC(C)(C)C[NH3+] is C27H26FN3O2.

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The molecular formula of the molecule with SMILES C=C[C@@H](CC(=O)Nc1ccc2c(c1)ccn2CC(=O)N3CCOCC3)c4ccccc4 is C18H23N5O3S2.

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The chemical formula of the chemical with SMILES CC[C@@H](c1ccccc1)c2nnc(n2CCCc3nc(no3)C)N(C)C4CCC4 is C15H11ClFN3O.

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The chemical formula of the molecule with SMILES Cc1c(c(on1)C)CC(=O)N[C@H]2CCc3c(sc(n3)NC(=O)c4ccc(nc4)c5ccccc5)C2 is C13H21NOS.

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The molecular formula of the compound with SMILES Cc1nccc(n1)C(=O)NC[C@@H]2CN(CC[C@@H]2C)C(=O)CCCF is C18H26N2O3.

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The molecular formula of the compound with SMILES Cc1c(c(n(n1)C)C)C(=O)C(=O)Nc2nc(c(s2)C)c3ccc(cc3)F is C21H20ClN3O2S.

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The formula of the molecule with SMILES C[C@@H]1CN(C[C@H]1CNC(=O)c2cccc3c2cc[nH]3)C(=O)C4[C@H]5[C@H]4CCC5 is C19H21ClNO2+.

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The chemical formula of the molecule with SMILES C[C@H](Cc1ccc(cc1)/[NH+]=c/2\c(c[nH]cc2Cl)N(=O)=O)C(=O)[O-] is C23H30N6O2.

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The formula of the molecule with SMILES CCCCCC[NH2+][C@H]1CN(CC1(C)C)C(=O)[C@@H]2CCC[NH+]2CC#C is C17H27N3O4S.

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The chemical formula of the chemical with SMILES C[C@@H](C(=O)N1CCCCCC1)[NH+]2CCC(CC2)CNC(=O)COC is C20H23FN8O3.

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The chemical formula of the compound with SMILES CC(=O)C(C)(C)C(=O)NC1(CCC1)c2ccc(cc2)NC(=O)[C@]3(CCN(C3)C(=O)OC(C)(C)C)O is C20H24FN3O5S.

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The chemical formula of the compound with SMILES COc1cc(ccc1)[C@H]2C[C@@H](C2)NC(=O)c3[nH]cc(c3)C(=O)N is C12H12ClNO2.

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The chemical formula of the compound with SMILES Cc1cc(=O)[nH]c(n1)C(C)(C)[NH2+]Cc2[nH]c(=O)c3c(c(sc3n2)C)C is C15H28N2O3.

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The molecular formula of the chemical with SMILES Cc1cc(on1)NC(=O)C[NH+]2CCN(CC2)C(=O)Cn3cncc3C is C14H21NO2S.

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The formula of the molecule with SMILES C[NH+]1CCC[C@@H](C1)N[C@@]23CC[NH2+][C@@H]2CC(=O)N3 is C18H26NO5-.

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The chemical formula of the compound with SMILES C[C@@H](CNC(=O)CCC(C)C)CNC(=O)CNC(=O)N1CCCC1 is C15H19F3N2O3S.

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The chemical formula of the compound with SMILES CC(C)(C)CC[NH2+]C1CCC(CC1)N(C)C(=O)COCCC=C is C17H28N4O3.

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The molecular formula of the compound with SMILES Cc1cc(no1)CC(=O)N2CCC(CC2)[C@@H]3CCCCN3C(=O)CCCNC(=O)OC(C)(C)C is C21H24N6O5.

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The chemical formula of the molecule with SMILES CC(C)c1cnc(o1)CS(=O)Cc2ncnn2C is C25H21ClN2O4.

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The molecular formula of the compound with SMILES CC(=O)Nc1ccc(c(c1)NC(=O)C2CCN(CC2)c3ccccc3N(=O)=O)F is C16H22N7O3+.

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The chemical formula of the compound with SMILES Cc1cc(nc(n1)C2CC2)Nc3cccc(c3)CS(=O)(=O)C4CCCCC4 is C16H23N6O3+.

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The chemical formula of the chemical with SMILES CC(C)(C)c1ccc(cc1)[C@@H](C#N)NC(=O)c2cc(sc2)S(=O)(=O)C is C20H28N2O3.

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The chemical formula of the molecule with SMILES c1c(cnc(c1Cl)n2cc(cn2)NC(=O)C34CCC(C3)CC4)Cl is C22H24N6O2S.

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The molecular formula of the compound with SMILES Cc1cc(c(o1)C)c2nc(on2)C3C[C@H]4CCC[C@@H](C3)C4=O is C19H36N3O2+.

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The chemical formula of the molecule with SMILES CCCOc1ccc(cc1Cl)NC(=O)NC[C@@H](C2CCCCC2)O is C15H20ClN4O3S+.

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The molecular formula of the compound with SMILES Cc1c(c([nH]n1)C(F)(F)F)C(=O)N2[C@H]3CC[C@H]2COC3 is C14H17BrN2O3S.

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The molecular formula of the molecule with SMILES Cc1cc(no1)C(=O)N(C)C[C@@H](C)NC(=O)c2cncc(n2)OC is C25H34N4O4S.

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The molecular formula of the chemical with SMILES c1ccc(cc1)CCCOC(=O)[C@@]23CCC(=O)N2c4ccccc4C(=O)N3C5CC5 is C13H16IN2O2S2+.

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The chemical formula of the compound with SMILES C=CC1(C[NH2+]C1)CC(=O)NCCc2cnc(nc2)SC3CCCC3 is C22H31FN4O3S.

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The formula of the compound with SMILES CN([C@H]1CCCN(C1)c2ccccc2)C(=O)C3CCC(CC3)OCCOC is C22H24N3O3S+.

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The chemical formula of the compound with SMILES CCOC(=O)[C@@H](CC(=C)Cl)NC(=O)[C@@H]1[C@@H]2CC[C@@H]([C@@H]1C(=O)[O-])C=C2 is C14H24N3+.

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The chemical formula of the chemical with SMILES c1ccc2c(c1)[C@@H](CS2)c3nc(on3)CCCNC(=O)c4ccco4 is C18H20N2O4.

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The formula of the molecule with SMILES CCc1c(n2cc(ccc2n1)Cl)C(=O)N3CC[C@@H]([C@@H]3c4cccnc4)CNC(=O)[C@@H]5CCCS5 is C16H18N4O2.

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The chemical formula of the molecule with SMILES c1cc(cc(c1)Br)[C@H](C(=O)N)[NH+]2CCC(CC2)[C@@H]3CCOC3 is C24H22N2O6.

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The chemical formula of the chemical with SMILES CC(=C)C[NH2+][C@H]1CCCCCN(C1)C(=O)CCn2ccnc2 is C20H25NO4.

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The formula of the molecule with SMILES c1cc2c(c(c1)Br)nc([nH]2)NC(=O)C[NH+]3CSCCSC3 is C19H24N4O2.

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The molecular formula of the chemical with SMILES C[C@@H]([C@@H]1CCCCN1C(=O)C2CN(C2)C(=O)C)NC(=O)c3[nH]ncn3 is C14H21NO2.

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The formula of the molecule with SMILES Cc1ccc(c(c1S(=O)(=O)NC2CC2)C)NC(=O)C(=O)NCc3ccc(o3)Cl is C27H33N3O6.

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The chemical formula of the compound with SMILES C[C@H](C(=O)N1CCCC[C@@H]1C2CCN(CC2)C(=O)C#Cc3ccc(cc3)Cl)n4cccc4C=O is C16H25N2O+.

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The formula of the molecule with SMILES CCC(CC)(CC)S(=O)(=O)[C@@H](C)c1cn(nn1)c2ccccc2 is C22H22FN3O5S.

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The chemical formula of the molecule with SMILES Cc1c(noc1C(=O)N2CC(C2)NC(=O)Cc3ccco3)C is C18H21N3O3.

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The formula of the compound with SMILES c1csc(c1Br)CS(=O)(=O)C[C@@H](C(F)(F)F)O is C16H15N3O2.

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The chemical formula of the compound with SMILES CC[NH+]1CCC(CC1)CCn2c(nnc2N(C)C[C@H](C)c3nccs3)Cc4ccncc4 is C14H29N2O2+.

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The chemical formula of the chemical with SMILES c1cc(c(cc1CNC(=O)c2cc3c(ccc(c3nc2)F)F)F)F is C17H28N3O2S+.

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The chemical formula of the chemical with SMILES CCc1cc(nn1C)NC(=O)c2c3ccccc3c(=O)n(n2)C(C)C is C19H25FN2O5.

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The molecular formula of the compound with SMILES c1cc2c(c(c1)NC(=O)N3C[C@@H]4CC[C@@H]([C@@H]4C3)O)OCCC2 is C21H12F4N2S.

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The chemical formula of the chemical with SMILES Cc1ccc(c2c1cn[nH]2)NC(=O)N(C)CCOc3ccc(cc3)Br is C12H14F3N3O2.

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The chemical formula of the molecule with SMILES Cn1c(c(nc1Cl)Cl)C=C(C(=O)Nc2ccccc2Cl)C(=O)Nc3ccccc3Cl is C25H28FN5O3S.

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The chemical formula of the compound with SMILES c1ccc(c(c1)Cc2ccc(nc2)[C@@H]3CN(CCO3)C(=O)CCc4c[nH]c5c4cccc5)F is C11H22O.

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The chemical formula of the molecule with SMILES c1cc(sc1S(=O)(=O)N2CCC[NH+](CC2)Cc3nc(cs3)Br)Cl is C22H24ClN7OS.

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The chemical formula of the molecule with SMILES CC(=O)N1CCN(CC1)C(=O)CCNC(=O)Nc2ccc3c(c2)sc(n3)SC is C16H21ClN2O3S.

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The formula of the molecule with SMILES c1ccc(cc1)SCC(=O)NC[C@]2(C[C@@H]2c3ccc(cc3)F)CO is C23H26N4O3S.

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The chemical formula of the molecule with SMILES C[C@H]1CN([C@@H]([C@H]([NH+]1CCC(=O)Nc2ccccc2C(F)(F)F)C)C)C(=O)OC(C)(C)C is C15H20BrN2O+.

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The chemical formula of the chemical with SMILES Cc1ccccc1CC(=O)NC[C@H](C)NC(=O)[C@@H]2CCCOC2 is C14H21N4O+.

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The formula of the molecule with SMILES CC(C)[C@H](C(=O)Nc1ccc(cc1)c2ccccn2)NC(=O)c3ccc(s3)Cl is C15H26N3O3+.

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The chemical formula of the compound with SMILES c1ccc2c(c1)c(co2)C[NH+](CCCO)Cc3cccc(c3)Cl is C18H27ClN2O3.

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The molecular formula of the molecule with SMILES C[C@@H]1C[NH+](C[C@H]1c2nc3c(cnn3C4CCOCC4)c(n2)OC5CC5)Cc6ncccn6 is C16H18ClN5O2.

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The chemical formula of the chemical with SMILES CCC1([C@@H]([C@@H]([C@H]1OC)C)NC(=O)c2ccc(nc2)NS(=O)(=O)C)CC is C17H19N5O4S.

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The chemical formula of the molecule with SMILES Cc1c(ccc(c1F)OC)S(=O)(=O)N(Cc2c(noc2C)C)Cc3c(noc3C)C is C19H34N3O4+.

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The molecular formula of the molecule with SMILES c1cnc(cc1C(=O)NC2CC(C2)[NH+]3CCCC3)n4cncn4 is C17H25FN3O4S-.

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The molecular formula of the molecule with SMILES c1cc(ncc1COC(=O)C=C2CCC2)Cl is C15H25N2O2S+.

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The molecular formula of the chemical with SMILES CCC(C)(C)[NH2+][C@H](C)C(=O)N[C@H]1CCCC[C@H]1C(=O)[O-] is C15H23FN3O3S+.

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The chemical formula of the molecule with SMILES COC1CC(C1)Nc2ccc(cc2)SCCCO is C12H12F3N3O2S.

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The chemical formula of the chemical with SMILES CO[C@@H]1CC[C@H]2[C@@H](C1)N(CCO2)C(=O)[C@@]3(C[C@H]4CC[C@H]3C4)C(=O)[O-] is C17H9N5O3.

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The chemical formula of the molecule with SMILES CC1([C@H](C[C@H]1OC(C)(C)C)NC(=O)Nc2cc3c(cc2F)n(c(=O)o3)C)C is C23H36N3O2S+.

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The formula of the molecule with SMILES CCC[C@@H]1C[C@H]1C(=O)N(C)CCNC(=O)[C@@H]2C[C@H]2c3c(ccs3)C is C20H36N4O2+2.

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The formula of the molecule with SMILES CCOc1cc(ncn1)NC2CCN(CC2)C(=O)C(=O)Nc3ccc4c(c3)NC(=O)CO4 is C11H13BrF2NO3+.

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The molecular formula of the chemical with SMILES CC[C@@H](C)c1ccc2c(c1)nc(o2)c3ccc(c(c3)NC(=O)c4ccc5c(c4)OCO5)Cl is C16H27N8O+.

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The formula of the molecule with SMILES C[C@H]1C[NH+](CC[C@@H]1NC(=O)Cc2cnc[nH]2)CC(=O)Nc3ccon3 is C27H37N6O3+.

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The molecular formula of the compound with SMILES CC(C)C(=O)N1C[C@H]2CC[C@H]1[C@@H](C2)CNC(=O)c3cc(c[nH]3)C(=O)N is C10H15N4O3S2+.

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The formula of the molecule with SMILES CCOCCN1CC[NH+](CC1)CCN(C)C(=O)[C@]23CCCC[C@H]2C3 is C17H21ClNO5-.

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The formula of the molecule with SMILES CCC(=O)N1CCC(CC1)(CC)NC(=O)c2ccc(cc2)OCC=C is C18H22N6+2.

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The formula of the compound with SMILES CC[C@H]1CN(CC[C@H]1[NH2+]CCF)C(=O)Cc2ccn(n2)C is C16H27N3O2.

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The molecular formula of the molecule with SMILES CCC[C@@]1(CCOC1)NS(=O)(=O)c2ccc(c(c2)C#N)Br is C22H24N5O+.

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The chemical formula of the compound with SMILES c1ccc(cc1)/C=C/C(=O)Nc2cc([nH]n2)[C@H]3CCCCN3C(=O)CC[C@@H](C(=O)N)[NH3+] is C16H16Cl4N2O3.

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The molecular formula of the compound with SMILES c1ccc(c(c1)C[NH2+]CCNS(=O)(=O)c2cccs2)I is C13H11F6N3O2S2.

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The molecular formula of the chemical with SMILES CC(C)N(Cc1cccc(c1)F)c2nnc(n2C[C@@]3(CCS(=O)(=O)C3)O)C4CCCC4 is C18H29N4O3+.

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The chemical formula of the molecule with SMILES C[C@](C#C)(C(=O)N1CC[C@@]2(C1)c3ccccc3S(=O)(=O)N2Cc4ccccc4)[NH3+] is C21H23FN4O3.

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The chemical formula of the molecule with SMILES C[C@H]([C@@H]1CN(CCO1)C(=O)C#CC2CC2)[NH2+]CC3CC(C3)(F)F is C18H14BrN3O3S.

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The chemical formula of the chemical with SMILES CCCCCCC(=O)Cn1c(=O)ccc(n1)c2c(cccc2F)F is C22H29N6O3+.

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The formula of the chemical with SMILES C/C=C(\C)/C(=O)N1CC2(C1)C[C@H]2C(=O)Nc3cccc4c3OCO4 is C17H23ClN3O3+.

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The chemical formula of the compound with SMILES Cn1c(nnc1N2CCC=CC2)c3ccc4c(c3)OCCO4 is C15H27F3N3O2+.

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The formula of the molecule with SMILES CC(=NC(=O)CCC(C)(C)C)c1nc2ccccc2n1C(F)F is C14H22BrNO6S2.

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The molecular formula of the molecule with SMILES Cc1ccc(cc1S(=O)(=O)NC)NC(=O)C(=O)N[C@H](C)CC(=O)OC is C19H32N3O2+.

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The chemical formula of the chemical with SMILES C[C@H]1C[C@H](CCC1=O)C(=O)N(c2ccccc2C(=O)OC)C3CCC3 is C15H21N3O6S.

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