Split (1)

train · 4.99M rows

text stringlengths 37 3.91k
<SMILES> CCCc1cc(C(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)n[nH]1 <BRICS> [MASK] <ANSWER> [14]c1ccc([16])cn1 [1]C([6])=O [3]O[3] [5]N1CCN([5])CC1 [5]N[5] [14]c1cc([14])[nH]n1 [8]CCC [1]C([1])=O [4]C(C)(C)C
<SMILES> C#CCOc1ccc(Cl)cc1C=C1SC(=O)N(CCCCC)C1=O <SCAFFOLD> [MASK] <ANSWER> O=C1NC(=O)C(=Cc2ccccc2)S1
<SMILES> CS(=O)(=O)c1ccc2nc(COCC(=O)[O-])[nH]c2c1 <BRICS> [MASK] <ANSWER> [14]c1nc2ccc(S(C)(=O)=O)cc2[nH]1 [3]O[3] [4]CC(=O)[O-] [4]C[8]
<SMILES> CCOC(=O)C[NH2+]CCC(=O)NCC(C)C <SCAFFOLD> [MASK] <ANSWER>
<CANONICAL> COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccccc2)c1 <RANDOMIZED> O=C(OC)c1ccc(N2CCOCC2)c(c1)NC(=S)NC(=O)c1ccccc1
<SMILES> COc1cc(C(=O)Nc2cccc(I)c2)ccc1OCc1cscn1 <RANDOM_SMILES> c1(cc(C(Nc2cc(ccc2)I)=O)ccc1OCc1cscn1)OC c1c(cc(cc1)I)NC(=O)c1cc(c(cc1)OCc1ncsc1)OC O(c1cc(C(Nc2cc(ccc2)I)=O)ccc1OCc1cscn1)C <SELFIES> [C][O][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1][=C][C][=C][Ri...
<SMILES> CCC(CC)CCC[NH2+]CCCC(CC)CC <SCAFFOLD> [MASK] <ANSWER>
<SMILES> CCNC(=O)c1ccc(C2=N[NH+]=C(N3CCC3)SC2)cc1 <BRICS> [MASK] <ANSWER> [16]c1ccc(C2=N[NH+]=C(N3CCC3)SC2)cc1 [4]CC [1]C([6])=O [5]N[5]
<CANONICAL> CC(C)c1ccc(C(CC[NH3+])c2ccc(F)cc2)cc1 <RANDOMIZED> c1c(F)ccc(C(CC[NH3+])c2ccc(cc2)C(C)C)c1
<SMILES> OC(=C1CC1)c1ccc(-c2ccnc(Nc3ccc(N4CCCCC4)cc3)n2)cc1 <RANDOM_SMILES> c1(ccnc(Nc2ccc(cc2)N2CCCCC2)n1)-c1ccc(cc1)C(O)=C1CC1 N1(c2ccc(Nc3nccc(-c4ccc(C(O)=C5CC5)cc4)n3)cc2)CCCCC1 C1CC1=C(O)c1ccc(cc1)-c1nc(ncc1)Nc1ccc(N2CCCCC2)cc1 <SELFIES> [O][C][=Branch1][=Branch1][=C][C][C][Ring1][Ring1][C][=C][C][=C][Branch2][...
<SMILES> C[NH2+]Cc1ccc(N2CC(C(N)=O)CCC2C)c(F)c1 <BRICS> [MASK] <ANSWER> [5][NH2+]C [6]C(N)=O [4]C[8] [16]c1ccc([16])c(F)c1 [5]N1CC([15])CCC1C
<SMILES> Cc1cc(NCc2cccnc2N(C)CCc2ccccn2)nc2ccccc12 <RANDOM_SMILES> c1c(CNc2nc3c(c(C)c2)cccc3)c(N(CCc2ccccn2)C)ncc1 n1c(cc(C)c2ccccc21)NCc1c(N(C)CCc2ncccc2)nccc1 c1cc(c(N(CCc2ccccn2)C)nc1)CNc1cc(C)c2ccccc2n1 <SELFIES> [C][C][=C][C][Branch2][Ring1][=Branch2][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C...
<SMILES> Cc1cc(NCCF)n2ncc(C#N)c2c1 <SCAFFOLD> [MASK] <ANSWER> c1ccn2nccc2c1
<CANONICAL> CSCCCCC[NH2+]Cc1nc(C(C)(C)C)cs1 <RANDOMIZED> C(CCCCSC)[NH2+]Cc1scc(n1)C(C)(C)C
<SMILES> O=C(NN=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)C(=O)NC1CC1 <SCAFFOLD> [MASK] <ANSWER> O=C(NN=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)C(=O)NC1CC1
<SMILES> Cc1ccc(S(=O)(=O)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1 <SCAFFOLD> [MASK] <ANSWER> O=S(=O)(NCCNc1ccc2cc3c(cc2n1)OCO3)c1ccccc1
<SMILES> CC(C)Cn1nc(C(=O)NC(Cc2ccccc2)C(=O)NC2CC2)c2ccccc2c1=O <BRICS> [MASK] <ANSWER> [15]C1CC1 [9]n1nc([14])c2ccccc2c1=O [5]N[5] [8]CC(C)C [16]c1ccccc1 [1]C(=O)C([4])C[8] [1]C([6])=O
<SMILES> COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3nc4ccccc4s3)CC2)cc1 <BRICS> [MASK] <ANSWER> [4]CC[8] [12]S(=O)(=O)c1ccc([16])cc1 [5]N[5] [5]N1CCC([15])CC1 [1]C([6])=O [3]OC [14]c1nc2ccccc2s1
<SMILES> CC(C)([NH3+])C(=O)NC(CCC(c1ccccc1)n1c(-c2ccccc2)nc2ccccc21)C(=O)N1CCCCC1 <BRICS> [MASK] <ANSWER> [1]C(=O)C(C)(C)[NH3+] [5]N[5] [16]c1ccccc1 [1]C(=O)C([4])CCC([8])[8] [9]n1c([14])nc2ccccc21 [5*]N1CCCCC1
<SMILES> CC(=O)NC(CSc1ccccc1)C(=O)NCc1ccccc1 <RANDOM_SMILES> C(C(C(=O)NCc1ccccc1)NC(C)=O)Sc1ccccc1 C(C)(=O)NC(CSc1ccccc1)C(=O)NCc1ccccc1 c1cccc(c1)CNC(C(NC(=O)C)CSc1ccccc1)=O <SELFIES> [C][C][=Branch1][C][=O][N][C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C]...
<SMILES> Cc1cc(C(=O)N2CCCCC2)ccc1NC(=O)CNC(=O)C1CC[NH+](C(C)C(=O)Nc2cc(C(=O)N3CCC(C)CC3)ccc2Cl)CC1 <RANDOM_SMILES> C1C[NH+](CCC1C(=O)NCC(=O)Nc1c(cc(cc1)C(N1CCCCC1)=O)C)C(C(=O)Nc1cc(ccc1Cl)C(N1CCC(CC1)C)=O)C N(C(CNC(C1CC[NH+](CC1)C(C)C(=O)Nc1cc(C(=O)N2CCC(CC2)C)ccc1Cl)=O)=O)c1c(C)cc(cc1)C(N1CCCCC1)=O C([NH+]1CCC(CC1)C...
<SMILES> CC(C)C(NC(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1)c1ccc2c(c1)OCCO2 <BRICS> [MASK] <ANSWER> [5]N1CCN(S(=O)(=O)N2CCCCCC2)CC1 [4]C([8])C(C)C [16]c1ccc2c(c1)OCCO2 [5]N[5] [1]C([1])=O
<CANONICAL> CCOC(=O)C1C2OC(CO[Si](C)(C)C(C)(C)C)C3OC(C)(C)OC3C21 <RANDOMIZED> C12OC(OC1C(OC1C2C1C(OCC)=O)CO[Si](C)(C(C)(C)C)C)(C)C
<SMILES> NC(=O)C(CCC[NH+]=C(N)N)N(Cc1ccc(O)cc1)C(=O)c1ccc2ccccc2c1 <SCAFFOLD> [MASK] <ANSWER> O=C(NCc1ccccc1)c1ccc2ccccc2c1
<SMILES> CCNC(=O)C(=O)NCNC(=O)Nc1ccc(O)cc1 <BRICS> [MASK] <ANSWER> [1]C(=O)C([1])=O [4]CC [16]c1ccc(O)cc1 [5]N[5] [1]C([1])=O [5]NCN[5]
<CANONICAL> CC(c1ccsc1)N1C(=O)NC(=O)C2(CCC2)C1=O <RANDOMIZED> c1sccc1C(C)N1C(NC(=O)C2(C1=O)CCC2)=O
<SMILES> COc1ccc(C(=O)COC(=O)c2cc(F)ccc2Br)cc1F <BRICS> [MASK] <ANSWER> [4]CC([6])=O [3]O[3] [16]c1cc(F)ccc1Br [16]c1ccc([16])c(F)c1 [1]C([6])=O [3]OC
<CANONICAL> O=C(NO)c1ccc(OCc2cccc(Cl)c2)cc1 <RANDOMIZED> c1c(cccc1Cl)COc1ccc(C(=O)NO)cc1
<SMILES> CCC(=O)C(SC(C)C)(SC(C)C)C(=O)Nc1ccccc1 <RANDOM_SMILES> c1ccc(NC(=O)C(SC(C)C)(SC(C)C)C(CC)=O)cc1 C(SC(SC(C)C)(C(CC)=O)C(=O)Nc1ccccc1)(C)C c1cccc(c1)NC(=O)C(SC(C)C)(SC(C)C)C(=O)CC <SELFIES> [C][C][C][=Branch1][C][=O][C][Branch1][#Branch1][S][C][Branch1][C][C][C][Branch1][#Branch1][S][C][Branch1][C][C][C][C][=...
<CANONICAL> [NH3+]CC1(Cc2ccccn2)CC1 <RANDOMIZED> c1cccc(CC2(CC2)C[NH3+])n1
<SMILES> Cn1c2c(c3ccccc31)C(c1ccc(Cl)cc1)C=CC2 <BRICS> [MASK] <ANSWER> Cn1c2c(c3ccccc31)C(c1ccc(Cl)cc1)C=CC2
<SMILES> C=C(C)CN(C)C(=O)c1cscn1 <SCAFFOLD> [MASK] <ANSWER> c1cscn1
<SMILES> COCCOc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1Br <BRICS> [MASK] <ANSWER> [16]c1cccc([N+](=O)[O-])c1 [3]O[3] [16]c1ccc([16])c(Br)c1 [5]N[5] [4]CC[4] [1]C([6])=O [3]OC
<SMILES> CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)Cn3ccc(C(F)(F)F)n3)ccc2C)cc1 <RANDOM_SMILES> c1(OCC)ccc(NS(=O)(c2cc(ccc2C)NC(=O)Cn2ccc(n2)C(F)(F)F)=O)cc1 c1c(C(F)(F)F)nn(CC(Nc2cc(S(=O)(=O)Nc3ccc(cc3)OCC)c(C)cc2)=O)c1 c1cc(cc(c1C)S(=O)(Nc1ccc(OCC)cc1)=O)NC(=O)Cn1ccc(n1)C(F)(F)F <SELFIES> [C][C][O][C][=C][C][=C][Branch2][Ring2...
<SMILES> CCC(NC(=O)CC1CCC[NH2+]1)c1ncc[nH]1 <SCAFFOLD> [MASK] <ANSWER> O=C(CC1CCC[NH2+]1)NCc1ncc[nH]1
<SMILES> COc1ccc(C([NH3+])CCc2c(C)nn(C)c2C)c(F)c1 <BRICS> [MASK] <ANSWER> [16]c1ccc([16])c(F)c1 [8]CCC([8])[NH3+] [16]c1c(C)nn(C)c1C [3]OC
<SMILES> NC(=[NH2+])c1csc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2)c1Cl <BRICS> [MASK] <ANSWER> [1]C([6])=O [5]N1CCN([5])CC1 [14]c1scc(C(N)=[NH2+])c1Cl [12]S(=O)(=O)c1cc2ccc(Cl)cc2s1
<CANONICAL> Cc1nc(Cl)c(O)c(NC2CCN(C(=O)OC(C)(C)C)CC2)n1 <RANDOMIZED> n1c(nc(Cl)c(O)c1NC1CCN(CC1)C(=O)OC(C)(C)C)C
<SMILES> c1ccc(C2(c3ccc(N(c4cccc5ccccc45)c4cccc5c4oc4ccccc45)cc3)c3ccccc3-c3ccccc32)cc1 <RANDOM_SMILES> c1cccc2-c3c(cccc3)C(c3ccccc3)(c12)c1ccc(cc1)N(c1cccc2ccccc12)c1c2oc3ccccc3c2ccc1 c1ccc2c(c1)C(c1ccccc1)(c1ccccc-21)c1ccc(N(c2cccc3ccccc23)c2c3c(c4c(cccc4)o3)ccc2)cc1 c12ccccc1cccc2N(c1ccc(C2(c3ccccc3)c3ccccc3-c3c2c...
<SMILES> CC(C)C([NH3+])C1Cc2ccccc2S1 <RANDOM_SMILES> c1cccc2c1CC(S2)C([NH3+])C(C)C C1(C(C(C)C)[NH3+])Sc2c(C1)cccc2 C(C)(C)C(C1Cc2ccccc2S1)[NH3+] <SELFIES> [C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] <BRICS> [8]C([NH3+])C(C)C [13]C1Cc2ccccc2S1 <SCAFF...
<CANONICAL> COC(=O)C(=O)N(C)C(C)Cc1cccs1 <RANDOMIZED> c1ccsc1CC(C)N(C)C(=O)C(=O)OC
<SMILES> CCC[NH2+]C1CCCCCC1CN(C)c1ccc(C)cc1 <SCAFFOLD> [MASK] <ANSWER> c1ccc(NCC2CCCCCC2)cc1
<SMILES> Cc1cccc(-c2nnc(C(Cl)=Cc3ccc(N(C)C)cc3)o2)c1 <RANDOM_SMILES> c1cc(N(C)C)ccc1C=C(c1nnc(o1)-c1cccc(c1)C)Cl ClC(=Cc1ccc(cc1)N(C)C)c1oc(-c2cccc(c2)C)nn1 c1c(C)cccc1-c1oc(C(Cl)=Cc2ccc(cc2)N(C)C)nn1 <SELFIES> [C][C][=C][C][=C][C][Branch2][Ring1][#C][C][=N][N][=C][Branch2][Ring1][Branch1][C][Branch1][C][Cl][=C][C][...
<CANONICAL> CC12c3ccccc3C(C)(c3ccccc31)c1c(Cl)c(Cl)c(Cl)c(Cl)c12 <RANDOMIZED> c1cc2c(cc1)C1(c3ccccc3C2(C)c2c1c(Cl)c(Cl)c(Cl)c2Cl)C
<SMILES> CCC(C)C(NC(=O)C(C)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C([NH3+])Cc1ccccc1)C(C)C)C(=O)NC(C(=O)[O-])C(C)C <RANDOM_SMILES> C(C)(C)C(NC(=O)C(NC(C(NC(=O)C(C(C)C)NC(C(CC(C)C)NC(C(NC(=O)CNC(=O)C(Cc1ccccc1)[NH3+])Cc1ccccc1)=O)=O)C)=O)C(CC)C)C(=O)[O-] N(C(C(NC(C(C)C)C(NC(C)C(=O)NC(C(CC)C)C(=O)NC(C(=O...
<SMILES> CC(C)(C)C(=O)COC(=O)CCNC(=O)c1ccc(Br)cc1 <RANDOM_SMILES> c1cc(ccc1C(=O)NCCC(=O)OCC(=O)C(C)(C)C)Br O=C(OCC(=O)C(C)(C)C)CCNC(c1ccc(Br)cc1)=O O=C(C(C)(C)C)COC(=O)CCNC(=O)c1ccc(cc1)Br <SELFIES> [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C]...
<SMILES> CC(C)C1CCc2[nH]c(=O)ncc2C1 <SCAFFOLD> [MASK] <ANSWER> O=c1ncc2c([nH]1)CCCC2
<CANONICAL> CCC(C)NC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1 <RANDOMIZED> O=S(=O)(c1ccc(cc1)C)N(c1ccc(cc1)Oc1ccccc1)CC(N(C(C)C(NC(CC)C)=O)Cc1c(Cl)cccc1Cl)=O
<SMILES> CC(C)=CCCC1(C)CC1CN(C(=O)C(C)C)C(C)C <BRICS> [MASK] <ANSWER> [1]C(=O)C(C)C [7]C(C)C [7]CCC[8] [15]C1CC1([15])C [4]C(C)C [4]C[8] [5]N([5])[5]
<SMILES> Nc1ncnc2c1ncn2C1OC(C(=O)NCc2ccccc2)C(O)C1O <SCAFFOLD> [MASK] <ANSWER> O=C(NCc1ccccc1)C1CCC(n2cnc3cncnc32)O1
<SMILES> OC(Cn1ccnc1)c1cccc(-c2ccccc2)c1 <BRICS> [MASK] <ANSWER> [16]c1ccccc1 [9]n1ccnc1 [16]c1cccc([16])c1 [8]CC([8])O
<SMILES> C[NH2+]C(COC1CCOC1)c1ccccc1 <BRICS> [MASK] <ANSWER> [5][NH2+]C [3]O[3] [4]CC([4])[8] [16]c1ccccc1 [15]C1CCOC1
<CANONICAL> CCOCC1CCCN(S(=O)(=O)c2ccc3c(c2)CCC3)C1 <RANDOMIZED> C1(COCC)CCCN(C1)S(=O)(c1cc2CCCc2cc1)=O
<CANONICAL> CCC(NC(=O)N1CC2(CCOCC2)C2CCCC21)C1CCOCC1 <RANDOMIZED> C1OCCC2(C1)C1C(CCC1)N(C2)C(=O)NC(CC)C1CCOCC1
<SMILES> Cc1ccc(-n2c(SCC=Cc3ccccc3)nnc2-c2ccncc2)cc1 <BRICS> [MASK] <ANSWER> [11]S[11] [16]c1ccncc1 [9]n1c([14])nnc1[14] [16]c1ccccc1 [4]CC[7] [7]C[8] [16]c1ccc(C)cc1
<CANONICAL> C[NH2+]C(Cc1c(C)nn(C)c1Cl)c1ncc(Br)cc1Br <RANDOMIZED> Clc1n(nc(c1CC([NH2+]C)c1ncc(Br)cc1Br)C)C
<SMILES> O=C(Cn1cc(S(=O)(=O)Cc2cccc(Cl)c2)c2ccccc21)NCc1ccccc1Cl <RANDOM_SMILES> N(C(Cn1c2c(c(S(Cc3cccc(c3)Cl)(=O)=O)c1)cccc2)=O)Cc1c(Cl)cccc1 c1ccc2c(c(cn2CC(NCc2ccccc2Cl)=O)S(Cc2cc(ccc2)Cl)(=O)=O)c1 c1(S(=O)(Cc2cc(ccc2)Cl)=O)cn(CC(NCc2c(Cl)cccc2)=O)c2c1cccc2 <SELFIES> [O][=C][Branch2][Ring2][=Branch1][C][N][C][=C]...
<SMILES> C=CCCC1C(CCCC)C1CCOC(=O)NCC=C <BRICS> [MASK] <ANSWER> [4]CC[8] [3]O[3] [5]N[5] [15]C1C([15])C1[15] [4]CC=C [1]C([1])=O [8]CCC=C [8]CCCC
<CANONICAL> CC(CO)C(C)[NH2+]C1CCCc2occc21 <RANDOMIZED> C1CC([NH2+]C(C)C(C)CO)c2c(occ2)C1
<SMILES> COCC[NH+]=C1CN([O-])ON1 <RANDOM_SMILES> C1(NON(C1)[O-])=[NH+]CCOC C1C(NON1[O-])=[NH+]CCOC COCC[NH+]=C1CN(ON1)[O-] <SELFIES> [C][O][C][C][NH1+1][=C][C][N][Branch1][C][O-1][O][N][Ring1][=Branch1] <BRICS> [3]OC [4]CC[NH+]=C1CN([O-])ON1 <SCAFFOLD> [NH+]=C1CNON1 <TAGS> ring
<SMILES> C[NH+](C)CCc1ccc(NC(=O)c2cc(F)c(F)c([O-])c2F)cc1 <BRICS> [MASK] <ANSWER> [16]c1cc(F)c(F)c([O-])c1F [4]CC[8] [5][NH+](C)C [16]c1ccc([16])cc1 [5]N[5] [1]C([6])=O
<CANONICAL> CCOc1ccc(N2C(=O)C(=Cc3cn(CC(=O)NCc4ccco4)c4ccc(Br)cc34)N(CC(=O)OC)C2=S)cc1 <RANDOMIZED> c1coc(CNC(Cn2cc(C=C3C(=O)N(c4ccc(OCC)cc4)C(=S)N3CC(OC)=O)c3c2ccc(c3)Br)=O)c1
<SMILES> CSCC(=O)N1CCCC(CCC(=O)N2CCCC2)C1 <SCAFFOLD> [MASK] <ANSWER> O=C(CCC1CCCNC1)N1CCCC1
<SMILES> Cc1ccc2oc(=O)c3cc(C(=O)N4CC(C)CC(C)C4)sc3c2c1 <SCAFFOLD> [MASK] <ANSWER> O=C(c1cc2c(=O)oc3ccccc3c2s1)N1CCCCC1
<SMILES> COC(=O)C1CCCC[NH+]1CCOc1ccc(F)cc1 <BRICS> [MASK] <ANSWER> [3]O[3] [16]c1ccc(F)cc1 [5][NH+]1CCCCC1[13] [4]CC[4] [1]C([6])=O [3]OC
<SMILES> COCc1cc(NCC(C)(O)C(C)C)nc(C(C)(C)C)n1 <SCAFFOLD> [MASK] <ANSWER> c1cncnc1
<SMILES> O=C(COC(=O)CCC1CCCCC1)NCC1COc2ccccc2O1 <RANDOM_SMILES> O1c2ccccc2OC(C1)CNC(COC(=O)CCC1CCCCC1)=O c12OCC(Oc1cccc2)CNC(COC(=O)CCC1CCCCC1)=O C(=O)(OCC(NCC1Oc2ccccc2OC1)=O)CCC1CCCCC1 <SELFIES> [O][=C][Branch1][P][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][O][C][=C][C][=C][C][=...
<SMILES> CC(C(=O)N1CC2CCC([NH3+])C2C1)n1cccn1 <BRICS> [MASK] <ANSWER> [9]n1cccn1 [1]C(=O)C([8])C [5]N1CC2CCC([NH3+])C2C1
<SMILES> Nn1c(CCc2ccccc2)nnc1SCC(=O)c1ccc(Br)cc1 <SCAFFOLD> [MASK] <ANSWER> O=C(CSc1nnc(CCc2ccccc2)[nH]1)c1ccccc1
<CANONICAL> COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)C(C)C(O)c2cnc(C)cn2)cc1 <RANDOMIZED> COc1ccc(cc1)CN(Cc1ccc(OC)cc1)S(C(C)C(c1ncc(nc1)C)O)(=O)=O
<SMILES> Cc1ccc(S(=O)(=O)Cc2nc(-c3ccccc3)c3ccccc3n2)cc1 <BRICS> [MASK] <ANSWER> [8]CS(=O)(=O)c1ccc(C)cc1 [14]c1nc([14])c2ccccc2n1 [16]c1ccccc1
<CANONICAL> COCC(O)CN(C)C(=O)CSc1ccc2c(c1)CCC2 <RANDOMIZED> c1(SCC(N(CC(COC)O)C)=O)ccc2c(CCC2)c1
<SMILES> Cc1ccc(CN(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccccn2)cc1 <SCAFFOLD> [MASK] <ANSWER> O=C(c1csnn1)N(Cc1ccccc1)Cc1ccccn1
<SMILES> COc1ccc(NS(=O)(=O)c2ccc([O-])c(C(=O)OCC(=O)Nc3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)c2)cc1 <RANDOM_SMILES> c1c([N+](=O)[O-])ccc(c1)S(=O)(=O)c1cnc(s1)NC(COC(c1c(ccc(c1)S(=O)(Nc1ccc(cc1)OC)=O)[O-])=O)=O c1(C(OCC(Nc2sc(cn2)S(c2ccc([N+](=O)[O-])cc2)(=O)=O)=O)=O)c(ccc(S(=O)(=O)Nc2ccc(cc2)OC)c1)[O-] c1(NC(COC(=O)...
<SMILES> COc1cccnc1NC(=S)NC1(c2ccc(C)cc2)CCCC1 <SCAFFOLD> [MASK] <ANSWER> S=C(Nc1ccccn1)NC1(c2ccccc2)CCCC1
<SMILES> C=C(C)N(C(=O)CCl)c1c(C)cccc1C <SCAFFOLD> [MASK] <ANSWER> c1ccccc1
<CANONICAL> COCCNC(=O)N(CC[NH+](C)C)c1nc2ccc(OC(F)(F)F)cc2s1 <RANDOMIZED> O=C(N(CC[NH+](C)C)c1nc2c(s1)cc(OC(F)(F)F)cc2)NCCOC
<SMILES> CC[NH2+]Cc1cc(COCC=Cc2ccccc2)c(C)s1 <SCAFFOLD> [MASK] <ANSWER> C(=Cc1ccccc1)COCc1ccsc1
<SMILES> COC(=O)c1cc(-c2cccc(OC(F)F)c2)nc2c1c(C)nn2Cc1ccccc1 <BRICS> [MASK] <ANSWER> [16]c1cccc([16])c1 [9]n1nc(C)c2c([16])cc([14])nc21 [8]C[8] [16]c1ccccc1 [1]C([6])=O [3]OC [3]OC(F)F
<SMILES> CCCCCC(C)(Pc1ccc(C)cc1C=Nc1ccccc1)c1cc(C(C)(C)C)cc(C)c1O <SCAFFOLD> [MASK] <ANSWER> C(=Nc1ccccc1)c1ccccc1PCc1ccccc1
<SMILES> O=C(OCC(=O)N1CCCCCCC1)c1cc(O)c2ccccc2c1O <RANDOM_SMILES> C1CCN(CCCC1)C(=O)COC(c1cc(O)c2ccccc2c1O)=O C1N(CCCCCC1)C(COC(c1cc(c2c(c1O)cccc2)O)=O)=O O(C(=O)c1c(c2ccccc2c(O)c1)O)CC(N1CCCCCCC1)=O <SELFIES> [O][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][Branch2][C][=C][C][Branch1][C][...
<CANONICAL> Cc1cc(C)c(S[CH]c2ccccc2)c(C)c1 <RANDOMIZED> c1ccc([CH]Sc2c(cc(cc2C)C)C)cc1
<SMILES> COc1ccc(C=CCCCCOc2ccc(C#Cc3ccc(C(=O)[O-])cc3)nc2CCC(=O)[O-])cc1 <SCAFFOLD> [MASK] <ANSWER> C(#Cc1ccc(OCCCCC=Cc2ccccc2)cn1)c1ccccc1
<SMILES> O=C1OC(c2ccsc2)Cc2ccccc21 <RANDOM_SMILES> c1cc2CC(OC(=O)c2cc1)c1cscc1 c1cc(cs1)C1OC(=O)c2ccccc2C1 O1C(=O)c2c(CC1c1cscc1)cccc2 <SELFIES> [O][=C][O][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] <BRICS> [16]c1ccsc1 [13]C1Cc2ccccc2C(=O)O1 <SCAFFOL...
<SMILES> CC(C)[NH+]1CCN(C(=O)Cc2csc(NC(=O)Cc3cccs3)n2)CC1 <BRICS> [MASK] <ANSWER> [14]c1csc([14])n1 [1]C(=O)C[8] [5]N1CC[NH+]([5])CC1 [4]C(C)C [5]N[5] [14]c1cccs1
<CANONICAL> C[NH+]=C(NCCc1ccc(OC)c(OC)c1)NCc1ccc(C[NH+]2CCC(O)CC2)cc1 <RANDOMIZED> c1c(OC)c(OC)ccc1CCNC(NCc1ccc(cc1)C[NH+]1CCC(CC1)O)=[NH+]C
<SMILES> CN(CC(=O)NC1CC1)C(=O)C[NH+]1CCN(Cc2ccc(Cl)s2)CC1 <RANDOM_SMILES> s1c(CN2CC[NH+](CC2)CC(N(CC(NC2CC2)=O)C)=O)ccc1Cl C1N(CC[NH+](CC(N(C)CC(=O)NC2CC2)=O)C1)Cc1ccc(s1)Cl N1(CC[NH+](CC1)CC(N(CC(=O)NC1CC1)C)=O)Cc1ccc(s1)Cl <SELFIES> [C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=Branch1][C...
<SMILES> C[NH2+]C1(C(N)=O)CCC(N(C)CC(F)(F)F)C1 <RANDOM_SMILES> FC(F)(CN(C)C1CCC(C1)(C(N)=O)[NH2+]C)F C(F)(CN(C1CC([NH2+]C)(C(N)=O)CC1)C)(F)F FC(CN(C1CCC(C(=O)N)([NH2+]C)C1)C)(F)F <SELFIES> [C][NH2+1][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][Branch1][=C][N][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][...
<SMILES> Oc1cccc(-c2cc(-c3ccsc3)nc3c2Cc2ccccc2-3)c1 <RANDOM_SMILES> c1(-c2cc(nc3-c4c(Cc23)cccc4)-c2ccsc2)cccc(c1)O c1cccc2-c3c(Cc12)c(cc(n3)-c1ccsc1)-c1cc(ccc1)O c1c(-c2c3c(nc(c2)-c2cscc2)-c2c(cccc2)C3)cc(cc1)O <SELFIES> [O][C][=C][C][=C][C][Branch2][Ring1][=N][C][=C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Bra...
<SMILES> COc1ccc2c(c1)N(C(=O)CCCN1C(=O)c3ccccc3C1=O)CCC2O <RANDOM_SMILES> C(CC(=O)N1CCC(c2c1cc(cc2)OC)O)CN1C(c2ccccc2C1=O)=O O=C1c2c(cccc2)C(N1CCCC(=O)N1c2c(ccc(c2)OC)C(CC1)O)=O c12c(cccc2)C(N(C1=O)CCCC(=O)N1CCC(c2c1cc(cc2)OC)O)=O <SELFIES> [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ri...
<SMILES> COC(=O)c1ccccc1N(CC(=O)Nc1ccc2c(c1)OCO2)C(C)=O <SCAFFOLD> [MASK] <ANSWER> O=C(CNc1ccccc1)Nc1ccc2c(c1)OCO2
<SMILES> CC(C(C)(C)c1ccccc1O)S(C)(=O)=O <BRICS> [MASK] <ANSWER> [16]c1ccccc1O [8]C(C)(C)C(C)S(C)(=O)=O
<SMILES> CCN(CC)c1ccc(C2C(=C(O)c3ccccc3)C(=[NH2+])N(c3cccc(Br)c3)C3=C2C(=O)CCC3)cc1 <RANDOM_SMILES> c1cc(N(CC)CC)ccc1C1C2C(CCCC=2N(C(C1=C(O)c1ccccc1)=[NH2+])c1cc(Br)ccc1)=O N(CC)(c1ccc(C2C(=C(c3ccccc3)O)C(N(c3cc(Br)ccc3)C3CCCC(=O)C=32)=[NH2+])cc1)CC C1(=C(c2ccccc2)O)C(c2ccc(cc2)N(CC)CC)C2=C(N(C1=[NH2+])c1cc(Br)ccc1)C...
<CANONICAL> Nc1nc(SCCCn2cnc3c(N)ncnc32)n[nH]1 <RANDOMIZED> n1cn(c2ncnc(c12)N)CCCSc1n[nH]c(N)n1
<SMILES> CCCSC1([N+](=O)[O-])C=CC(=N)C(NC(=[NH+]C(=O)OC)SC)=C1Cc1ccccc1 <RANDOM_SMILES> [NH+](=C(NC1=C(Cc2ccccc2)C(C=CC1=N)(SCCC)[N+]([O-])=O)SC)C(OC)=O C1(=C(Cc2ccccc2)C(SCCC)([N+]([O-])=O)C=CC1=N)NC(=[NH+]C(OC)=O)SC COC([NH+]=C(SC)NC1=C(C(SCCC)([N+]([O-])=O)C=CC1=N)Cc1ccccc1)=O <SELFIES> [C][C][C][S][C][Branch1][=...
<SMILES> O=C(C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCOCC2(CCC2)C1 <BRICS> [MASK] <ANSWER> [5]N1CCOCC2(CCC2)C1 [1]C([6])=O [16]c1ccc2c(c1)OCCO2 [10]N1CC([15])CC1=O
<CANONICAL> CCC(C)C(NC(=O)Cc1ccccc1F)C(=O)NC1(C(=O)NC(C(=O)NCC(CC)P(=O)([O-])[O-])C(C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1 <RANDOMIZED> C(NC(=O)C(NC(=O)C1(NC(=O)C(C(CC)C)NC(=O)Cc2c(cccc2)F)Cc2c(CC1)[nH]c1c(C(F)(F)F)cccc21)C(C)CC)C(CC)P([O-])([O-])=O
<CANONICAL> O=C1CCCC2=C1C(c1ccc(Cl)cc1)n1nc(-c3cccc(Cl)c3)nc1N2 <RANDOMIZED> N1c2n(nc(n2)-c2cccc(c2)Cl)C(c2ccc(cc2)Cl)C2C(CCCC=21)=O
<SMILES> [NH3+]C(Cc1[nH+]cc2n1CCN2)C(=O)[O-] <SCAFFOLD> [MASK] <ANSWER> c1[nH+]cn2c1NCC2
<SMILES> COc1cccc(Cc2nc(N)cs2)c1 <SCAFFOLD> [MASK] <ANSWER> c1ccc(Cc2nccs2)cc1

Subsets and Splits

No community queries yet

The top public SQL queries from the community will appear here once available.