jablonkagroup/rdkit_features · Datasets at Hugging Face

The chemical formula of the chemical with SMILES COc1ccc(c(c1)C(=O)CCC(=O)N2CC3(C2)CCCN3C(=O)CCc4c(cccn4)OC)OC is C11H18BrNO3S2.

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The chemical formula of the compound with SMILES CC(C)(CCOC(=O)/C=C/C1CCCC1)C#N is C15H18F3N3OS.

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The chemical formula of the chemical with SMILES CC(C)(C)Oc1ccc(cn1)CNC(=O)C2=NN(C(=O)CC2)c3ccc(cc3)F is C17H29N4O4S+.

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The molecular formula of the chemical with SMILES c1cc(cc(c1)S(=O)(=O)C2CCOCC2)NC(=O)C3=NN(C(=O)CC3)c4ccc(cc4)F is C16H25F2N4OS+.

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The chemical formula of the molecule with SMILES Cc1cc(nn1C)c2nnc(n2C[C@H]3CCCCO3)N4CCC[C@@H](C4)OC is C18H26N2O5S.

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The molecular formula of the chemical with SMILES COc1cc(ncn1)C(=O)N2CCC=Cc3c2cccc3 is C14H9F2N4O2-.

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The molecular formula of the compound with SMILES Cc1ccc(cc1)C[C@H](CO)NC(=O)C(=O)Nc2ccnc(c2)C is C17H17NO4S.

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The chemical formula of the molecule with SMILES CCN1C[C@H]2CC[NH+](CC[C@H]2S1(=O)=O)Cc3ccccc3NC is C13H9BrFNO3S2.

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The chemical formula of the chemical with SMILES CCC(CC)(CC)C[NH2+]CC(=O)N1CCOCC1 is C16H25N7.

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The chemical formula of the compound with SMILES c1ccc2cc3cc(ccc3cc2c1)NC(=S)Nc4c(c(cc(c4F)F)F)F is C19H28N3O2+.

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The molecular formula of the chemical with SMILES C[C@H]1C[C@@H](CC[NH+]1CCCO)NC(=O)c2cc3c(ccs3)nc2 is C17H27N6O2+.

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The chemical formula of the compound with SMILES CC[NH+]([C@H]1CCN(C1=O)CC(F)(F)F)[C@H](C)CNC(=O)C(C)C is C22H30N3O2S2+.

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The chemical formula of the molecule with SMILES Cc1ccc(cc1)OCC[NH+]2[C@@H]3CC[C@H]2[C@H](C3)NC(=O)[C@H](C)COC is C15H21FN2O4S.

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The chemical formula of the chemical with SMILES Cc1cc(nc(n1)NC(=O)c2ccccc2)N3CCCN(CC3)c4cc(nc(n4)SC)Cl is C16H16Cl2N4O.

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The molecular formula of the molecule with SMILES CCOC(=O)CC1(CCCC1)NC(=O)[C@H](C)NS(=O)(=O)c2ccccc2 is C19H20N4O2.

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The formula of the chemical with SMILES CC(C)Cc1nc(on1)CS(=O)(=O)CCCc2ccccc2Cl is C15H19N5O2S.

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The chemical formula of the molecule with SMILES Cc1cc(cc(c1C)NC(=O)N[C@@H]2c3ccccc3CC[C@@H]2n4ccnc4)S(=O)(=O)C is C17H22FN4O2S-.

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The chemical formula of the chemical with SMILES C[C@H](C(=O)Nc1cccc(c1)Br)[NH2+]C2(CC2)C3CC3 is C22H30N2O3.

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The chemical formula of the compound with SMILES CC1(CCCCC1)CC(=O)N2CCCN(CC2)c3nccs3 is C19H28N4O2.

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The formula of the chemical with SMILES CCc1c(cc(nn1)C)C(=O)N[C@@H]2C[NH2+]CC23CC3 is C16H13Br2N2O+.

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The chemical formula of the chemical with SMILES CC(C)N(C[C@H](COc1ccccc1)O)C(=O)NCC[NH3+] is C17H24BrN2O2+.

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The molecular formula of the molecule with SMILES CCC1(CCCCC1)C[NH2+]Cc2c(cnn2C)Cl is C26H24F2N2O3.

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The molecular formula of the molecule with SMILES c1cc2c(c(c1)Cl)OCC[C@H]2NC(=O)N3CC[C@H](C3)n4cncn4 is C16H21ClN5O2S+.

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The molecular formula of the molecule with SMILES c1cc(oc1)CN(C2=CCCCC2)C(=O)CSc3ncc(c(n3)N)N(=O)=O is C21H33FN5S+.

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The chemical formula of the molecule with SMILES CCOC1CC(C1)(C[NH2+][C@@H]2C(=O)NCC23CCOCC3)N4CCOCC4 is C9H19N5O2S.

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The molecular formula of the molecule with SMILES CCCCCN=C(c1c(=O)[nH]c(=S)n(c1[O-])CC(C)C)[C@H](C(=O)OC)F is C23H27F3N4O4.

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The formula of the chemical with SMILES Cc1c(cccn1)C(=O)NCC2CN(C2)C(=O)CC(C)(F)F is C24H29N4O+.

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The molecular formula of the molecule with SMILES CC1([C@H](CC[NH2+]1)NC(=O)c2ccc(c(c2)S(=O)(=O)N(C)C)F)C is C17H30F2N2O2.

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The chemical formula of the chemical with SMILES C[C@H]1CN(C[C@H]1[NH2+]CCO)C(=O)CCCc2ccsc2 is C18H21N5O2.

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The chemical formula of the chemical with SMILES Cc1cccc(n1)CCC(=O)N2CCC(CC2)[C@H]3CCCCN3C(=O)Cc4cn5c([nH+]4)sc(n5)C is C17H25N3O2S.

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The formula of the chemical with SMILES c1cc(cnc1)Oc2ccc(o2)c3nc(no3)c4ccc(cn4)C#N is C21H30N2O4.

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The formula of the molecule with SMILES CCC[C@H](Cc1ccccc1)[NH+](CCC)Cc2cnn(c2)[C@@]3(CCS(=O)(=O)C3)C is C15H22N4O4.

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The chemical formula of the chemical with SMILES CCNC(=O)CC(=O)N1C[C@H]([C@@H](C1)C[NH2+]Cc2ccccc2Cl)C is C27H37N2O3+.

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The chemical formula of the chemical with SMILES c1c(c(cc2c1OCO2)Br)C[NH2+]C[C@@H](C(F)F)O is C20H23N7O3S.

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The chemical formula of the molecule with SMILES CC(C)(C(=O)NC1CC[NH+](CC1)C2CCN(CC2)C(=O)c3cccc(c3)c4cnco4)NCCC#N is C23H30N7O2+.

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The chemical formula of the chemical with SMILES CCn1c(c(nn1)C)C[NH2+]C[C@H]2C[C@@H](N(C2)C(=O)c3cnnn3C)C is C15H20N6.

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The formula of the molecule with SMILES COC(=O)CC1(CCCCC1)CNC(=O)CSc2nnnn2CC(F)(F)F is C14H13N3OS2.

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The molecular formula of the compound with SMILES CS(=O)(=O)c1nnc(s1)C[NH+]2CC[C@](C2)(CC#N)O is C17H22N2O3.

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The molecular formula of the compound with SMILES c1cc2c(nc1)C[NH+](C[C@@H]3N2CCC3)Cc4c[nH+]c5n4ccnc5 is C18H26N4O3.

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The chemical formula of the molecule with SMILES CCC[C@@H](C)CCC[NH+]1CCc2c(c(nn2C)C(=O)[O-])C1 is C25H38N5O2+.

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The chemical formula of the molecule with SMILES c1ccn2cc(cc2c1)C(=O)Nc3ccc(cc3)[C@@H]4CC(=O)NC(=O)N4 is C29H36N4O3.

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The chemical formula of the molecule with SMILES c1cc(cc(c1)Cl)C(=O)N2CC[C@@]3(C2)CN(CCO3)C(=O)C(Cl)(Cl)Cl is C18H23N3O2S.

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The chemical formula of the compound with SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c2ncc(s2)S(=O)(=O)N is C15H31N2OS+.

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The formula of the molecule with SMILES c1cc(oc1)C(=O)N2CC[NH+](CC2)C3CN(C3)C(=O)Cn4cncn4 is C15H20N6O4.

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The molecular formula of the molecule with SMILES Cc1c(oc(n1)C[NH+]2CCC[C@H]2CNC(=O)[C@@H]3CCN(C(=O)C3)C)C is C22H30N6O.

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The chemical formula of the chemical with SMILES CCC[C@H]1CN(CC[NH+]1CCOC)C(=O)C(=O)Nc2ccn(n2)c3ccc(cc3F)C#N is C16H24N5O5+.

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The molecular formula of the molecule with SMILES CN(c1c(cccn1)Br)C(=O)CN2c3cccc4c3c(ccc4)S2(=O)=O is C27H27F2N3O4.

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The molecular formula of the chemical with SMILES Cc1cc(c(cc1Cl)OC)n2c(cc(c2O)N3CC[NH2+][C@@H](C3)C)O is C13H27N5O3S+2.

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The chemical formula of the molecule with SMILES C[C@H](c1ccc(cc1OCCCO)Br)NS(=O)(=O)CCS(=O)(=O)C is C17H25F2N2O2+.

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The chemical formula of the chemical with SMILES COC(=O)c1c[nH]cc1c2ccc(s2)Cl is C10H9Br2FN2.

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The molecular formula of the compound with SMILES CC(C)(C[NH+]1CCOCC1)c2nc(no2)C(C)(C)C3=CCCCC3 is C19H14F3N2O+.

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The molecular formula of the molecule with SMILES Cc1cc(cc(c1)OC)Cn2c(nnc2N(C)Cc3nccs3)c4cc(c[nH]4)Br is C19H26FN3O4.

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The chemical formula of the molecule with SMILES Cc1cc(oc1)C(=O)N[C@H]2CCN(C2)C(=O)Cc3c(sc(n3)C)C is C15H21F3N4O2.

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The formula of the chemical with SMILES Cc1cc(sc1Br)S(=O)(=O)N(C)C(C)(C)COC is C23H22N4O2.

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The chemical formula of the molecule with SMILES Cc1[nH+]cc(n1C)S(=O)(=O)N2CCCC[C@H]2COC(=O)NC3CCCC3 is C16H22N2O4S.

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The formula of the compound with SMILES CC(C)c1nc(sn1)C[NH2+][C@@H]2CCCC[C@H]2NC(=O)[C@H]3CC3(F)F is C15H18Cl2N3+.

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The chemical formula of the molecule with SMILES Cc1cc(ncn1)NC/C=C\CNC(=O)[C@H]2CCn3c([nH+]cc3C2)C is C14H22F3N6O+.

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The molecular formula of the chemical with SMILES C[C@H]([C@@H](c1ccc(cc1)Br)OC)Nc2c(cccc2C#N)C#N is C22H19ClN2O3.

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The molecular formula of the chemical with SMILES c1cc(nc(c1C#N)/C=C/c2cnn(c2)CC(F)F)C(=O)[O-] is C20H24N4O5S.

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The formula of the molecule with SMILES COC(=O)[C@H](c1ccsc1)OC(=O)CN2CCc3c2cccc3 is C25H28N6O3S.

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The formula of the compound with SMILES c1ccc(c(c1)/C=C/C(=O)NS(=O)(=O)c2c(ccs2)Br)F is C16H28N6O2.

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The chemical formula of the compound with SMILES CC1(CN(C[C@@H]1c2cnn(c2)C)c3nnnn3C4(CCC4)C)C is C25H33N4O3+.

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The formula of the compound with SMILES Cc1c2ccccc2oc1[C@H](C)NC(=O)NCC[NH+]3CC[C@H](C3)C is C10H6Br2N2O2S.

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The chemical formula of the chemical with SMILES C[NH+]1CC[C@@H](C1)C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3C(=O)CCn4ccnn4 is C20H19F3N4O4.

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The molecular formula of the chemical with SMILES CN1CC[C@@H](C1=O)C(=O)N(C)C[C@@H]2CC[NH+]2CCC=C is C16H25N3O4.

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The molecular formula of the chemical with SMILES CN(C)c1cc(cc(c1)Br)C(=O)NC2(CC2)C3CCCCC3 is C15H20N5O2+.

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The chemical formula of the chemical with SMILES Cc1cc(cc(c1F)C)S(=O)(=O)N2CCN(CC2)C(=O)COC is C21H22FN3O5.

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The molecular formula of the chemical with SMILES CN(C)c1cc([nH+]c2c1cccc2)C(=O)N3CCc4ccsc4C3 is C17H19Cl2N4+.

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The chemical formula of the molecule with SMILES c1cn[nH]c1CC(=O)N2CCCC[C@H]2CNC(=O)c3nccs3 is C20H19FN2O5S.

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The chemical formula of the compound with SMILES CC(C)c1nnnn1CC(=O)OCc2ccc(cc2)c3ccccc3 is C17H19N3O3.

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The molecular formula of the molecule with SMILES Cc1cc2c(cc1C)OC[C@H]2C(=O)N[C@H]3C[C@H]4CC[C@@H]3N4C(=O)C(C)(C)C is C20H37N3O+2.

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The chemical formula of the molecule with SMILES CCn1c(nnc1SC[C@@H](C(=O)[O-])F)c2ccc(cc2)N(CC)CC is C25H42N2O3S+2.

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The molecular formula of the chemical with SMILES CCC[C@H](C)CC(=O)N1C[C@H]([C@H](C1)O)NC(=O)CS(=O)(=O)NC is C23H42N6O3.

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The molecular formula of the compound with SMILES c1cc(ccc1c2c[nH+]c([nH]2)[C@@H](c3ccc(cc3)Br)O)Br is C12H14N4O3.

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The molecular formula of the compound with SMILES Cc1cccc(c1NC(=O)c2ccccc2F)C(=O)NC[C@]3(C[C@H]3c4ccc(cc4)F)CO is C18H25F3N2O4S2.

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The molecular formula of the compound with SMILES c1c(cc(c2c1OCO2)Br)CN=NCC(F)F is C12H24N4O+2.

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The chemical formula of the compound with SMILES C[C@H](Cn1c(nnc1N2CCC[NH+](CC2)C(C)(C)C)c3ccccc3F)SC is C22H23N9O2.

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The molecular formula of the compound with SMILES CCC[NH2+][C@H]1CCc2c(s/c(=N)/n2c3c(c(cc(n3)C)Cl)N(=O)=O)C1 is C17H22N6O4S2.

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The molecular formula of the molecule with SMILES CCCn1c(nnn1)CN(C)S(=O)(=O)CCC is C17H25N3O4S2.

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The molecular formula of the molecule with SMILES C[NH+]1CCC(CC1)[C@@H]2CCN(C2)C(=O)c3cccc(c3)Nc4ccc(cc4)C#N is C23H19Cl2N4O4-.

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The molecular formula of the compound with SMILES Cc1c(n(cn1)C)C[NH+]2CCC[C@@H]([C@@H](C2)C)C[NH3+] is C21H27N3O2S.

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The formula of the chemical with SMILES CCCC[C@H](CNC(=O)C1(CC(C1)(F)F)C)NC(=O)CC(C)C is C18H34N3O5S2+.

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The chemical formula of the chemical with SMILES c1cc(ccc1C2=CC[C@@H](CC2)[NH2+]CCCc3nnc4n3CCCCC4)Cl is C15H24Cl2N3O2+.

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The chemical formula of the molecule with SMILES CC(C)Cc1ccc(cc1)[C@]2(C(=O)N(C(=O)N2)Cc3coc(n3)c4ccccc4)C is C12H19BrN2O2S2.

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The molecular formula of the compound with SMILES C[C@](CNC(=O)[C@@H]1CCCN1C(=O)C2CC2)(COCc3ccccc3)OC is C18H16BrN3O.

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The chemical formula of the chemical with SMILES C[C@@H](COC)C(=O)N1CC(C1)(CNC(=O)Cc2cncnc2)O is C12H22F3NO2.

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The chemical formula of the molecule with SMILES Cc1ccc2c(c1)CC[C@@H](O2)C(=O)NCCc3ccc(cc3)OCC[NH+]4C[C@@H]([C@H](C4)C)C is C25H40N4O5.

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The molecular formula of the chemical with SMILES Cc1c(c(n(n1)C)N2CCOCC2)/C=N\n3c(n[nH]c3=S)[C@@H]4COc5ccccc5O4 is C25H34N5O3+.

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The formula of the molecule with SMILES CC(C)(C)n1nc(nn1)CSCc2ncc(o2)c3cccc(c3)Cl is C19H20N4O3.

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The chemical formula of the molecule with SMILES Cc1nc2ccc(nc2n1C(C)C)NCc3ccnn3C is C16H24N6O3.

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The molecular formula of the molecule with SMILES Cc1nc2ccc(cc2s1)C(=O)NCCc3nccs3 is C18H28N5O2+.

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The chemical formula of the molecule with SMILES Cc1ccnc(n1)NC/C=C\CNC(=O)CCc2ccccc2Cl is C19H20FNO2S.

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The chemical formula of the compound with SMILES CC(=O)c1cc(c(c(c1)Cl)NS(=O)(=O)Cc2cc(cc(c2)Cl)Cl)C(F)(F)F is C16H21N6O+.

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The formula of the molecule with SMILES CCC(CC)[C@@H](Cn1c(nnc1N(C)C[C@H]2CCOC2)c3cc4ccccc4o3)[NH+](C)C is C22H34N2O3.

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The molecular formula of the compound with SMILES CCn1c2ccccc2c3c1ccc(c3)C(=O)N4CCC(CC4)[C@H]5CCCCN5C(=O)[C@@H](C)NC=O is C18H20BrNO2.

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The chemical formula of the chemical with SMILES CCCN(CCNC(=O)c1ccc(cc1)C)C(=O)c2c(ncs2)C is C18H27ClN3O2+.

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The chemical formula of the chemical with SMILES Cc1cc(c(nc1)N(C)CCCNC(=O)c2c(c([nH]n2)C)O)N(=O)=O is C15H17N3O4.

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The formula of the compound with SMILES C[C@H](CC(=O)NC[C@]1(CCSC1)[NH+](C)C)C(C)(C)C is C18H20F2N2O2.

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The chemical formula of the molecule with SMILES Cc1c(c(on1)C)[C@H](C)C(=O)NCC(C)(C)C2CCCC2 is C15H20F3N7O2.

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The chemical formula of the molecule with SMILES Cc1c(c(on1)C)C(C)(C)C(=O)N[C@@H]2CN(C[C@H]2C)C(=O)CC3CC3 is C17H21F2N3O.

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