Split (1)

train · 4.99M rows

text stringlengths 37 3.91k
<CANONICAL> Cn1c(C#N)c[nH+]c1NC1CCC1 <RANDOMIZED> N(C1CCC1)c1[nH+]cc(C#N)n1C
<SMILES> CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)N(CC(C)C)C(=O)C(C#N)=C2C)cc1F <SCAFFOLD> [MASK] <ANSWER> O=C1C=CC(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)N1
<SMILES> Nc1nn2cc(CCC[NH2+]C3CC3)cnc2c1-c1ccccn1 <SCAFFOLD> [MASK] <ANSWER> c1ccc(-c2cnn3cc(CCC[NH2+]C4CC4)cnc23)nc1
<CANONICAL> CCOC(=O)Cc1nnc2n(c1=O)-c1ccc(Cl)cc1C(c1ccccc1)=NC2 <RANDOMIZED> c1c(Cl)cc2C(=NCc3n(c(c(nn3)CC(=O)OCC)=O)-c2c1)c1ccccc1
<CANONICAL> CCOc1cccc(-c2sc(N)nc2C(=O)[O-])c1 <RANDOMIZED> c1(nc(C(=O)[O-])c(-c2cccc(c2)OCC)s1)N
<SMILES> c1ccc(CC2CC(c3ccccc3)N(Cc3ccccc3)O2)cc1 <SCAFFOLD> [MASK] <ANSWER> c1ccc(CC2CC(c3ccccc3)N(Cc3ccccc3)O2)cc1
<SMILES> CC(O)C1CCN(C(=O)c2ccnc(C(=O)[O-])c2)C1 <SCAFFOLD> [MASK] <ANSWER> O=C(c1ccncc1)N1CCCC1
<SMILES> CCc1ccccc1OCCCOCCOC <BRICS> [MASK] <ANSWER> [16]c1ccccc1[16] [4]CCC[4] [3]O[3] [4]CC[4] [8]CC [3]OC
<SMILES> CC[NH2+]C(c1ccc(COC)o1)C1CCCOC1 <BRICS> [MASK] <ANSWER> [15]C1CCCOC1 [14]c1ccc([14])o1 [4]CC [4]C([8])[8] [4]C[8] [5][NH2+][5] [3]OC
<SMILES> Cn1nc2c(cc1=O)C[NH+](CC(O)COCc1ccccc1)CC2 <RANDOM_SMILES> n1n(C)c(cc2c1CC[NH+](C2)CC(O)COCc1ccccc1)=O c1ccccc1COCC(C[NH+]1CCc2nn(c(=O)cc2C1)C)O C1Cc2nn(C)c(=O)cc2C[NH+]1CC(O)COCc1ccccc1 <SELFIES> [C][N][N][=C][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][C][NH1+1][Branch1][P][C][C][Branch1][C][O][C][O...
<CANONICAL> CCCC1(C)CCC(C)CC(C)(C)C1 <RANDOMIZED> C1(CCC(CC(C)(C1)C)C)(CCC)C
<SMILES> Nc1nccnc1-n1cc(-c2ccccc2)nn1 <BRICS> [MASK] <ANSWER> [9]n1cc([14])nn1 [14]c1nccnc1N [16]c1ccccc1
<SMILES> Cc1nc(-c2ccccc2)ccc1C(=O)Nc1ccnn1Cc1ccccc1Cl <SCAFFOLD> [MASK] <ANSWER> O=C(Nc1ccnn1Cc1ccccc1)c1ccc(-c2ccccc2)nc1
<CANONICAL> O=C(NCCc1cccc(Cl)c1)C1CCC(C(=O)NC2CCCC2)CC1 <RANDOMIZED> c1(CCNC(C2CCC(CC2)C(NC2CCCC2)=O)=O)cccc(c1)Cl
<CANONICAL> COc1ccc(F)cc1C[NH+]1CCN(C(=O)CCCc2nnc(-c3ccccc3)o2)CC1 <RANDOMIZED> N1(C(CCCc2nnc(o2)-c2ccccc2)=O)CC[NH+](Cc2cc(F)ccc2OC)CC1
<CANONICAL> COC(=O)C(CC1CCCC1)n1nnc(S(C)(=O)=O)n1 <RANDOMIZED> n1c(S(C)(=O)=O)nnn1C(CC1CCCC1)C(=O)OC
<CANONICAL> CCC(C)[NH+]1CCN(C(=O)C(F)(F)F)CC1 <RANDOMIZED> FC(F)(F)C(N1CC[NH+](C(C)CC)CC1)=O
<SMILES> CC(C)(C)OC(=O)N1CCc2cc(O)cc(O)c2C1Cc1ccc(-c2ccccc2)cc1 <SCAFFOLD> [MASK] <ANSWER> c1ccc(-c2ccc(CC3NCCc4ccccc43)cc2)cc1
<CANONICAL> COc1cc(C(=O)OCC(=O)NC(C)(C)C)ccc1OCCC(C)C <RANDOMIZED> C(OCC(NC(C)(C)C)=O)(=O)c1cc(OC)c(OCCC(C)C)cc1
<SMILES> CC(O)C[NH2+]Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)[O-] <RANDOM_SMILES> c1(ccccc1)-c1c2c(nc(c1C([O-])=O)C[NH2+]CC(O)C)ccc(c2)Cl [NH2+](Cc1c(c(c2cc(ccc2n1)Cl)-c1ccccc1)C(=O)[O-])CC(O)C c1cccc(c1)-c1c2c(ccc(c2)Cl)nc(c1C([O-])=O)C[NH2+]CC(O)C <SELFIES> [C][C][Branch1][C][O][C][NH2+1][C][C][=N][C][=C][C][=C][Branch...
<CANONICAL> C1CC1c1n[nH]c(C2C3COCC32)n1 <RANDOMIZED> n1c(n[nH]c1C1C2C1COC2)C1CC1
<SMILES> CC1CN(CC(=O)NCc2cccc(OC(C)C)c2)CCS(=O)C1 <RANDOM_SMILES> C1C(CN(CCS1=O)CC(NCc1cccc(OC(C)C)c1)=O)C C1S(=O)CCN(CC(NCc2cccc(c2)OC(C)C)=O)CC1C c1(OC(C)C)cc(ccc1)CNC(CN1CC(CS(CC1)=O)C)=O <SELFIES> [C][C][C][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1...
<SMILES> COc1ccc2c(c1)cc(C(=O)NC(CCSC)C(=O)Nc1nc(C)cs1)n2C <RANDOM_SMILES> C(c1cc2c(n1C)ccc(OC)c2)(=O)NC(C(Nc1nc(C)cs1)=O)CCSC n1(c(cc2cc(OC)ccc12)C(NC(C(Nc1scc(n1)C)=O)CCSC)=O)C S(C)CCC(C(Nc1scc(n1)C)=O)NC(=O)c1cc2cc(OC)ccc2n1C <SELFIES> [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][...
<SMILES> COc1cc2cc(C(c3nnnn3C(C)(C)C)[NH+]3CCc4ccccc4C3)c(=O)[nH]c2cc1OC <SCAFFOLD> [MASK] <ANSWER> O=c1[nH]c2ccccc2cc1C(c1nnn[nH]1)[NH+]1CCc2ccccc2C1
<SMILES> CC(Nc1cc(-c2cnc(NC(=O)C3CC3)cn2)cnc1C#N)C(=O)N(CC#N)CCO <SCAFFOLD> [MASK] <ANSWER> O=C(Nc1cnc(-c2cccnc2)cn1)C1CC1
<CANONICAL> COC(=O)C(Cc1ccc(-c2ccccc2C[NH2+]CCc2ccc(O)cc2)cc1)NC(=O)c1ccccc1Cl <RANDOMIZED> C(C[NH2+]Cc1c(cccc1)-c1ccc(cc1)CC(NC(c1ccccc1Cl)=O)C(OC)=O)c1ccc(cc1)O
<SMILES> Cc1ccccc1C1CCCCC1C(=O)[O-] <RANDOM_SMILES> C([O-])(=O)C1C(CCCC1)c1ccccc1C C1(C(=O)[O-])CCCCC1c1ccccc1C c1(C)c(C2C(CCCC2)C(=O)[O-])cccc1 <SELFIES> [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O-1] <BRICS> [6]C(=O)[O-] [15]C1CCCCC1[15] [16]c1ccccc1C <S...
<SMILES> O=C(Cc1nc(-c2ccccc2)n[nH]1)NC1CCCCC1 <SCAFFOLD> [MASK] <ANSWER> O=C(Cc1nc(-c2ccccc2)n[nH]1)NC1CCCCC1
<SMILES> CCC[n+]1c(N)c(S(=O)(=O)c2ccc(C)cc2)cc2c(=O)n3cccc(C)c3nc21 <RANDOM_SMILES> n12c(c3c([n+](CCC)c(c(S(=O)(=O)c4ccc(C)cc4)c3)N)nc1c(ccc2)C)=O n12c(=O)c3c([n+](c(c(S(c4ccc(cc4)C)(=O)=O)c3)N)CCC)nc2c(ccc1)C Cc1ccc(cc1)S(c1c([n+](c2c(c1)c(n1c(c(C)ccc1)n2)=O)CCC)N)(=O)=O <SELFIES> [C][C][C][N+1][=C][Branch1][C][N][...
<SMILES> CCOC(=O)COc1ccsc1 <SCAFFOLD> [MASK] <ANSWER> c1ccsc1
<SMILES> CCc1ccc2c(c1)sc(=NC(=O)c1ccc3ncsc3c1)n2CC(=O)OC <RANDOM_SMILES> C(OC)(Cn1c2ccc(CC)cc2sc1=NC(=O)c1ccc2ncsc2c1)=O C(c1cc2c(cc1)n(c(=NC(=O)c1cc3c(cc1)ncs3)s2)CC(OC)=O)C O=C(N=c1n(CC(=O)OC)c2ccc(CC)cc2s1)c1ccc2c(scn2)c1 <SELFIES> [C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=Branch2][Ring...
<CANONICAL> COCCOc1cc(CCOC)cc(CNC(=O)C2C[NH+](C3CC3)CCC2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 <RANDOMIZED> c1(OCCOc2c(Cl)cc(C)cc2Cl)ccc(cc1)C1CC[NH+](C2CC2)CC1C(=O)NCc1cc(cc(CCOC)c1)OCCOC
<SMILES> CC1(C)C2CCC1(C(Br)=S=O)C(=O)C2 <RANDOM_SMILES> C1(C)(C2(C(CC1CC2)=O)C(Br)=S=O)C C(=S=O)(C12CCC(CC2=O)C1(C)C)Br CC1(C)C2(C(=S=O)Br)CCC1CC2=O <SELFIES> [C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch1][#Branch1][C][Branch1][C][Br][=S][=O][C][=Branch1][C][=O][C][Ring1][O] <BRICS> CC1(C)C2CCC1(C(Br)=...
<CANONICAL> COc1cc(NC(=O)CCNC(=O)C2CC[NH+](CC(=O)Nc3cccc(C(=O)N4CCCC(C)C4)c3C)CC2)ccc1NC(C)=O <RANDOMIZED> C(C(Nc1c(c(ccc1)C(=O)N1CCCC(C)C1)C)=O)[NH+]1CCC(C(=O)NCCC(=O)Nc2cc(c(NC(C)=O)cc2)OC)CC1
<CANONICAL> N#Cc1ccnc(NC2C3C4CCC(C4)C23)c1 <RANDOMIZED> n1ccc(C#N)cc1NC1C2C1C1CC2CC1
<SMILES> O=S(=O)(NCc1ncc[nH]1)c1cc(Cl)cc(CO)c1F <BRICS> [MASK] <ANSWER> [8]CO [12]S(=O)(=O)c1cc(Cl)cc([16])c1F [5]N[5] [4]C[8] [14]c1ncc[nH]1
<SMILES> CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)C(C)Oc2ccc(F)cc2)c1 <BRICS> [MASK] <ANSWER> [1]C(=O)C([4])C [4]CC [3]O[3] [16]c1ccc(F)cc1 [12]S(=O)(=O)c1ccc([O-])c([16])c1 [5]N[5] [5]N([5])[5*]
<SMILES> CC1=C2CC3C(CC2(C)CCC1)OC(=O)C3C[NH+]1CCN(CC=Cc2ccccc2)CC1 <SCAFFOLD> [MASK] <ANSWER> O=C1OC2CC3CCCC=C3CC2C1C[NH+]1CCN(CC=Cc2ccccc2)CC1
<SMILES> Cc1ccc(C(=O)NCc2cc(C)n(C)n2)cc1C <BRICS> [MASK] <ANSWER> [16]c1ccc(C)c(C)c1 [5]N[5] [4]C[8] [14]c1cc(C)n(C)n1 [1]C([6])=O
<SMILES> c1ccc(C[NH+]2CC3CCC2CN(Cc2cscn2)C3)cc1 <RANDOM_SMILES> C1N(Cc2ncsc2)CC2C[NH+](Cc3ccccc3)C1CC2 c1c(ncs1)CN1CC2CCC([NH+](Cc3ccccc3)C2)C1 N1(Cc2cscn2)CC2CCC([NH+](Cc3ccccc3)C2)C1 <SELFIES> [C][=C][C][=C][Branch2][Ring1][=Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][N][Branch1][=Branch2][C][C][=C][S][C...
<SMILES> CCOc1cccc(N)c1C(=O)OC1CCCCC1C <RANDOM_SMILES> O(c1cccc(c1C(=O)OC1CCCCC1C)N)CC CCOc1cccc(c1C(=O)OC1CCCCC1C)N CCOc1c(C(OC2C(CCCC2)C)=O)c(N)ccc1 <SELFIES> [C][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1][C] <BRICS> [16]c1cccc(N)c1[16] [...
<SMILES> O=C(C1CCC1)C(C1CCc2ccccc2N1)[NH+]1CCN(c2cccc3c2OCCO3)CC1 <SCAFFOLD> [MASK] <ANSWER> O=C(C1CCC1)C(C1CCc2ccccc2N1)[NH+]1CCN(c2cccc3c2OCCO3)CC1
<SMILES> CC(=O)N(C(=O)C(C)Cl)c1ccc(N)cc1 <SCAFFOLD> [MASK] <ANSWER> c1ccccc1
<SMILES> CC1CN(c2ccc(N)cc2C(F)F)CC(CO)O1 <SCAFFOLD> [MASK] <ANSWER> c1ccc(N2CCOCC2)cc1
<SMILES> CCOc1cc(Br)c(C=C2SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OCC <RANDOM_SMILES> c1(C=C2SC(N(CC(=O)N3CCc4c(C3)cccc4)C2=O)=O)cc(OCC)c(OCC)cc1Br C1(=Cc2c(cc(c(c2)OCC)OCC)Br)SC(=O)N(CC(N2Cc3c(cccc3)CC2)=O)C1=O C(C)Oc1c(cc(C=C2C(=O)N(CC(=O)N3CCc4c(cccc4)C3)C(S2)=O)c(Br)c1)OCC <SELFIES> [C][C][O][C][=C][C][Branch1][C][...
<CANONICAL> C[NH+]1CCN(c2nnnn2-c2ccccc2)CC12CCC(=O)N(CCO)CC2 <RANDOMIZED> c1(-n2c(nnn2)N2CC3(CCC(=O)N(CCO)CC3)[NH+](CC2)C)ccccc1
<CANONICAL> Cc1cc(C2CCCN(C(=O)Nc3scnc3C3CC3)C2)n[nH]1 <RANDOMIZED> C1C(CCCN1C(Nc1scnc1C1CC1)=O)c1n[nH]c(c1)C
<SMILES> OC(CCl)Cc1ccc(CC(O)CCl)cc1 <SCAFFOLD> [MASK] <ANSWER> c1ccccc1
<CANONICAL> CC(C)CCNC(=O)c1ccc(Nc2nccc(N3CCCc4cc(O)ccc43)n2)cc1 <RANDOMIZED> c1c2N(CCCc2cc(c1)O)c1nc(ncc1)Nc1ccc(C(=O)NCCC(C)C)cc1
<CANONICAL> CCC(c1ccccc1)n1c(N)nc2c(C)nn(CC)c21 <RANDOMIZED> n1c2c(n(C(CC)c3ccccc3)c1N)n(nc2C)CC
<SMILES> CCCCc1ccc(C=O)n1CC(C)C <BRICS> [MASK] <ANSWER> [8]CC(C)C [9]n1c([14])ccc1C=O [8]CCCC
<SMILES> Cc1cc2oc3c(c(=O)c2cc1C)C1(C(=O)N(Cc2ccccc2)c2ccccc21)N(CCc1ccccc1)C3=O <BRICS> [MASK] <ANSWER> [8]CC[8] [16]c1ccccc1 [8]CN1C(=O)C2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2[10*]
<SMILES> CCc1ccc(C(=O)NNC(=O)OC(C)(C)C)cc1 <BRICS> [MASK] <ANSWER> [16]c1ccc([16])cc1 [3]O[3] [1]C(=O)NNC([6])=O [8]CC [4]C(C)(C)C
<CANONICAL> CCOc1cc(C=NNC(=O)c2ccc([N+](=O)[O-])cc2)cc(Br)c1OCC(=O)Nc1ccccc1Cl <RANDOMIZED> Brc1cc(C=NNC(c2ccc([N+](=O)[O-])cc2)=O)cc(OCC)c1OCC(=O)Nc1c(cccc1)Cl
<SMILES> O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)C1=Cc1ccc(OCc2cccc(F)c2)c(Cl)c1 <SCAFFOLD> [MASK] <ANSWER> O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1ccc(OCc2ccccc2)cc1
<SMILES> Cc1c(Cl)cccc1NC(=S)NCc1ccn(C)n1 <BRICS> [MASK] <ANSWER> [14]c1ccn(C)n1 [5]NC(=S)N[5] [4]C[8] [16]c1cccc(Cl)c1C
<CANONICAL> COc1cc(C=Cc2ccc3ccc(C(C)=O)cc3n2)ccc1O <RANDOMIZED> O=C(C)c1cc2nc(ccc2cc1)C=Cc1cc(OC)c(cc1)O
<SMILES> CCCCCCc1cc2c(cc1C#Cc1ccc(CC(=O)OCC)nn1)C(C)(C)CCO2 <SCAFFOLD> [MASK] <ANSWER> C(#Cc1cccnn1)c1ccc2c(c1)CCCO2
<SMILES> Cc1ccc(N)c(CN(C)CC(F)F)c1 <BRICS> [MASK] <ANSWER> [4]CC(F)F [16]c1cc(C)ccc1N [4]C[8] [5]N([5])C
<SMILES> CCN(CC)C(=O)N(CC)CC(=O)[O-] <BRICS> [MASK] <ANSWER> [4]CC [1]C([1])=O [4]CC(=O)[O-] [5]N([5])[5*]
<CANONICAL> C[NH+](C)CCCNC(=O)CCCc1ccc2c(c1)OCCO2 <RANDOMIZED> c1cc2c(OCCO2)cc1CCCC(NCCC[NH+](C)C)=O
<CANONICAL> CN(C)C(=O)OC(c1cnccc1C(F)(F)F)c1cccc2ccccc12 <RANDOMIZED> C(=O)(N(C)C)OC(c1c(C(F)(F)F)ccnc1)c1cccc2ccccc12
<CANONICAL> COc1cc(Cl)c(C2(C)CC2[NH3+])cc1Cl <RANDOMIZED> c1c(OC)c(Cl)cc(C2(C)C(C2)[NH3+])c1Cl
<SMILES> O=C(C1CN(S(=O)(=O)c2ccc(Cl)s2)c2ccccc2O1)N1CCCCC1 <BRICS> [MASK] <ANSWER> [12]S(=O)(=O)c1ccc(Cl)s1 [1]C([6])=O [5]N1CC([13])Oc2ccccc21 [5]N1CCCCC1
<SMILES> c1cc2ccc3c(c2[nH]1)C(C1CSC[NH2+]1)NCC3 <SCAFFOLD> [MASK] <ANSWER> c1cc2ccc3c(c2[nH]1)C(C1CSC[NH2+]1)NCC3
<SMILES> COC(c1ccc(C(O)N2CC[NH2+]CC2)cc1)C(C)CF <BRICS> [MASK] <ANSWER> [4]C([8])O [16]c1ccc([16])cc1 [4]C([8])C(C)CF [5]N1CC[NH2+]CC1 [3]OC
<SMILES> COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C(NS(=O)C(C)(C)C)C2NS(=O)C(C)(C)C <SCAFFOLD> [MASK] <ANSWER> c1ccc2c(c1)CCc1ccccc1-2
<SMILES> N#CSCc1cccc(C=O)c1 <BRICS> [MASK] <ANSWER> [16]c1cccc(C=O)c1 [4]C[8] [11]SC#N
<SMILES> Nc1ccc(-c2nc(C(=O)NCc3cccc(I)c3)co2)cc1 <SCAFFOLD> [MASK] <ANSWER> O=C(NCc1ccccc1)c1coc(-c2ccccc2)n1
<SMILES> O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccnc(N3CCCC3)n2)c1 <RANDOM_SMILES> c1c(cccc1NC(Nc1ccc(Cl)cc1)=O)-c1nc(N2CCCC2)ncc1 c1(NC(Nc2cc(ccc2)-c2nc(N3CCCC3)ncc2)=O)ccc(cc1)Cl c1c(ccc(Cl)c1)NC(=O)Nc1cccc(-c2ccnc(N3CCCC3)n2)c1 <SELFIES> [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C...
<SMILES> Cc1ccc(C(=O)c2ccc([N+](=O)[O-])c(NS(C)(=O)=O)c2)cc1C <RANDOM_SMILES> c1(ccc([N+](=O)[O-])c(c1)NS(=O)(C)=O)C(c1cc(C)c(C)cc1)=O c1(cc(ccc1C)C(c1cc(NS(C)(=O)=O)c([N+]([O-])=O)cc1)=O)C Cc1c(C)cc(cc1)C(=O)c1ccc([N+](=O)[O-])c(c1)NS(=O)(C)=O <SELFIES> [C][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=...
<CANONICAL> CNc1ccccc1N1CC2CC1C[NH+]2Cc1ccccc1 <RANDOMIZED> C1N(c2c(NC)cccc2)C2C[NH+](Cc3ccccc3)C1C2
<CANONICAL> CCC(C)COC(=O)c1ccc(-c2cc3c(OCCCCCCCCCCCCOC(=O)C(C)(CO)CO)cccc3o2)cc1 <RANDOMIZED> CC(COC(c1ccc(-c2oc3cccc(OCCCCCCCCCCCCOC(=O)C(C)(CO)CO)c3c2)cc1)=O)CC
<SMILES> CCCCCC(N=C=O)NC(=O)N(CCCCCCN=C=O)C(=O)N1CCCCCC1N=C=O <BRICS> [MASK] <ANSWER> [4]C(CCCCC)N=C=O [5]N[5] [5]N([5])[5] [1]C([1])=O [4]CCCCCCN=C=O [5]N1CCCCCC1N=C=O
<CANONICAL> Cc1cccc(C)c1NC(=O)C[NH+]1CCN(C(=O)c2sc3ccccc3c2Cl)CC1 <RANDOMIZED> C1C[NH+](CC(Nc2c(cccc2C)C)=O)CCN1C(=O)c1sc2ccccc2c1Cl
<SMILES> CC#CC[NH+]1CCC=C(CN(C)C(=O)C=Cc2ccccc2)C1 <SCAFFOLD> [MASK] <ANSWER> O=C(C=Cc1ccccc1)NCC1=CCC[NH2+]C1
<CANONICAL> COCc1ccc(F)c(-c2cnn(C)c2N)c1 <RANDOMIZED> c1cc(F)c(cc1COC)-c1cnn(C)c1N
<CANONICAL> NC(=O)Oc1cccnc1OC(N)=O <RANDOMIZED> C(N)(=O)Oc1ncccc1OC(=O)N
<SMILES> Cc1oc(C[NH2+]CC(C)CO)cc1C(=O)[O-] <SCAFFOLD> [MASK] <ANSWER> c1ccoc1
<CANONICAL> CCN(C(=O)c1cc(F)c(F)c(F)c1)c1ccccc1 <RANDOMIZED> O=C(c1cc(F)c(c(F)c1)F)N(c1ccccc1)CC
<SMILES> Nc1cc(Br)ccc1C(=O)NC(CCC(=O)[O-])C(=O)[O-] <SCAFFOLD> [MASK] <ANSWER> c1ccccc1
<SMILES> CCC(NS(=O)(=O)c1cccc(C#N)c1)c1ccccc1OC(F)F <SCAFFOLD> [MASK] <ANSWER> O=S(=O)(NCc1ccccc1)c1ccccc1
<SMILES> S=c1nc2sc3c(c2c(-c2ccccc2)n1CC[NH+]1CCCC1)CCCC3 <RANDOM_SMILES> C1CCCc2c1c1c(-c3ccccc3)n(CC[NH+]3CCCC3)c(nc1s2)=S c1cccc(-c2c3c(sc4c3CCCC4)nc(n2CC[NH+]2CCCC2)=S)c1 c1cc(-c2n(CC[NH+]3CCCC3)c(nc3c2c2CCCCc2s3)=S)ccc1 <SELFIES> [S][=C][N][=C][S][C][=C][Branch2][Ring1][O][C][Ring1][Branch1][=C][Branch1][=Branch2...
<SMILES> COc1ccc(CNC(=O)c2ccoc2CN2c3ccccc3CC2C)cc1F <SCAFFOLD> [MASK] <ANSWER> O=C(NCc1ccccc1)c1ccoc1CN1CCc2ccccc21
<CANONICAL> C=C(C)CN(C)S(=O)(=O)c1cc(CO)ccc1Br <RANDOMIZED> O=S(c1c(ccc(CO)c1)Br)(=O)N(CC(=C)C)C
<SMILES> NC(=O)C(N)C[NH2+]CCC1=CCCC1 <SCAFFOLD> [MASK] <ANSWER> C1=CCCC1
<SMILES> CCC[NH2+]C1CCN(CC[NH+](C)C(C)CC)C1=O <BRICS> [MASK] <ANSWER> [5][NH+]([5])C [4]CC[8] [10]N1CCC([15])C1=O [4]CCC [4]C(C)CC [5][NH2+][5]
<CANONICAL> COc1cccc(OC)c1-c1ccc(-c2ccc(Oc3ccccc3)cc2)c(Cl)c1Cl <RANDOMIZED> c1(c(c(Cl)c(cc1)-c1c(OC)cccc1OC)Cl)-c1ccc(cc1)Oc1ccccc1
<SMILES> CC[NH+](CC)Cc1oc2ccccc2c1C[NH2+]CC(C)C <RANDOM_SMILES> CC[NH+](CC)Cc1c(c2ccccc2o1)C[NH2+]CC(C)C [NH+](CC)(CC)Cc1c(C[NH2+]CC(C)C)c2c(o1)cccc2 C(c1c2c(oc1C[NH+](CC)CC)cccc2)[NH2+]CC(C)C <SELFIES> [C][C][NH1+1][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][NH2+1][...
<CANONICAL> O=C(c1cnn2cc(Cl)ccc12)N1CC[NH+](CCc2ccc(F)cc2F)CC1 <RANDOMIZED> c1cc(CC[NH+]2CCN(C(=O)c3c4n(nc3)cc(Cl)cc4)CC2)c(F)cc1F
<SMILES> [NH3+]CCCCSc1ccccc1C(=O)[O-] <BRICS> [MASK] <ANSWER> [11]S[11] [16]c1ccccc1[16] [6]C(=O)[O-] [4]CCCC[NH3+]
<SMILES> CCCC1(c2ccc(C)cc2)C[NH2+]C1 <SCAFFOLD> [MASK] <ANSWER> c1ccc(C2C[NH2+]C2)cc1
<SMILES> O=C1Nc2c(Cl)ccc(O)c2C2(CCCC2)N1 <RANDOM_SMILES> C1CCCC21NC(=O)Nc1c2c(ccc1Cl)O N1C(=O)NC2(c3c1c(ccc3O)Cl)CCCC2 c12C3(CCCC3)NC(Nc1c(Cl)ccc2O)=O <SELFIES> [O][=C][N][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][N][Ring1][S] <BRICS> O=C1N...
<SMILES> COc1ccc(NC(=S)NNC(=O)Cn2c(-c3ccncc3)nc3ccccc32)cc1 <SCAFFOLD> [MASK] <ANSWER> O=C(Cn1c(-c2ccncc2)nc2ccccc21)NNC(=S)Nc1ccccc1
<CANONICAL> C#CCN(Cc1ccc(C)cc1)C(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1 <RANDOMIZED> c1(C)ccc(CN(C(=O)c2ccc(S(=O)(=O)N3CCN(C(C)=O)CC3)cc2)CC#C)cc1
<SMILES> CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccc(C#N)cc3)cc2)nc(Cl)c1CC(=O)[O-] <BRICS> [MASK] <ANSWER> [15]C1CCCC1 [16]c1ccc([16])cc1 [8]C[8] [5]N[5] [16]c1ccc(C#N)cc1 [8]CC(=O)[O-] [5]N([5])C [14]c1nc([14])c([16])c(Cl)n1 [1]C([6])=O [1]C(=O)C[4]
<CANONICAL> CCC(C)N1C(=O)c2ccc(C(=O)NC3CCOc4ccc(C)cc43)cc2C1=O <RANDOMIZED> c1c(ccc2OCCC(NC(c3ccc4C(=O)N(C(c4c3)=O)C(C)CC)=O)c12)C
<SMILES> CC1=CC2C(=O)N(NC(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)C2CC1C1CC(=O)N(NC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O <RANDOM_SMILES> c1(C(C)(C)C)cc(cc(c1O)C(C)(C)C)CCC(NN1C(C2C(C=C(C)C(C3C(N(C(=O)C3)NC(CCc3cc(c(c(c3)C(C)(C)C)O)C(C)(C)C)=O)=O)C2)C1=O)=O)=O c1(CCC(NN2C(C(CC2=O)C2CC3C(=O)N(NC(CCc4cc(c(O)c(c4)...
<SMILES> CCOC(=O)C(=CC1OC(C)O1)O[NH+]=C(N)C1(OCCO)CCN(S(=O)(=O)c2cc(F)ccc2C)CC1 <RANDOM_SMILES> O(C(C(=O)OCC)=CC1OC(C)O1)[NH+]=C(C1(CCN(CC1)S(=O)(=O)c1c(C)ccc(c1)F)OCCO)N O(C1(C(N)=[NH+]OC(C(=O)OCC)=CC2OC(C)O2)CCN(S(=O)(=O)c2cc(F)ccc2C)CC1)CCO C1CN(CCC1(OCCO)C(=[NH+]OC(=CC1OC(C)O1)C(OCC)=O)N)S(c1cc(ccc1C)F)(=O)=O <S...
<CANONICAL> Cc1c(-c2cnoc2N)cc2c(c1Cl)OCO2 <RANDOMIZED> O1COc2cc(-c3cnoc3N)c(C)c(c21)Cl

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