Split (1)

train · 4.99M rows

text stringlengths 37 3.91k
<CANONICAL> CC(CS(=O)(=O)Cc1ccc2sccc2c1)N[O-] <RANDOMIZED> C(c1ccc2c(ccs2)c1)S(=O)(=O)CC(N[O-])C
<CANONICAL> CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)ccc2c1=O <RANDOMIZED> c1(C(N2CCC(CC2)([NH+]2CCCCC2)C(N)=O)=O)ccc2c(=O)n(CCCCC)c(=O)[nH]c2c1
<SMILES> BrCC(CBr)(Cc1ccccc1)CC1CCCC1 <BRICS> [MASK] <ANSWER> [16]c1ccccc1 [8]CC(C[8])(CBr)CBr [15]C1CCCC1
<SMILES> COc1ccc(C(Cl)c2cccc(Br)c2C)cc1OC <SCAFFOLD> [MASK] <ANSWER> c1ccc(Cc2ccccc2)cc1
<SMILES> CCC(OC1CCCC(C)C1)C(=O)Nc1cncnc1N(C)C <BRICS> [MASK] <ANSWER> [1]C(=O)C([4])CC [15]C1CCCC(C)C1 [3]O[3] [5]N[5] [14]c1ncncc1[16] [5]N(C)C
<SMILES> CC(C)C1=NN=NCC1C(C)C <RANDOM_SMILES> CC(C)C1=NN=NCC1C(C)C C(C1CN=NN=C1C(C)C)(C)C CC(C)C1C(CN=NN=1)C(C)C <SELFIES> [C][C][Branch1][C][C][C][=N][N][=N][C][C][Ring1][=Branch1][C][Branch1][C][C][C] <BRICS> [8]C(C)C [15]C1CN=NN=C1C(C)C <SCAFFOLD> C1=NN=NCC1 <TAGS> ring
<CANONICAL> Fc1cc(OC2CC(Br)C23CCCC3)c(Br)cc1Cl <RANDOMIZED> C12(C(CC2Oc2c(Br)cc(c(c2)F)Cl)Br)CCCC1
<SMILES> c1ccc2c(C3CC3c3nc(C4C[NH+]5CCCCC5CO4)no3)cccc2c1 <RANDOM_SMILES> c1ccc2c(c1)cccc2C1C(c2nc(C3OCC4[NH+](CCCC4)C3)no2)C1 C1[NH+]2CC(c3nc(on3)C3C(c4c5ccccc5ccc4)C3)OCC2CCC1 c1cc2ccccc2c(c1)C1C(C1)c1onc(n1)C1OCC2CCCC[NH+]2C1 <SELFIES> [C][=C][C][=C][C][Branch2][Ring1][=N][C][C][C][Ring1][Ring1][C][=N][C][Branch1...
<SMILES> Cc1ccc(CCC(=O)NNC(=O)CSc2ccc(Cl)cc2)cc1 <BRICS> [MASK] <ANSWER> [16]c1ccc(C)cc1 [11]S[11] [4]CC(=O)NNC(=O)CC[8] [16]c1ccc(Cl)cc1
<SMILES> CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)OC(C)(C)C)C(C([Se]c3ccccc3)[N+](=O)[O-])CN12 <SCAFFOLD> [MASK] <ANSWER> O=C1CN2CC(C[Se]c3ccccc3)CN12
<SMILES> CC(C)c1noc2ncc(C(=O)N3CCOCC34CCCC4)cc12 <SCAFFOLD> [MASK] <ANSWER> O=C(c1cnc2oncc2c1)N1CCOCC12CCCC2
<SMILES> COCc1cccc(Oc2ncc(CBr)cn2)c1 <RANDOM_SMILES> n1cc(cnc1Oc1cc(ccc1)COC)CBr BrCc1cnc(nc1)Oc1cc(COC)ccc1 c1nc(ncc1CBr)Oc1cc(COC)ccc1 <SELFIES> [C][O][C][C][=C][C][=C][C][Branch1][=C][O][C][=N][C][=C][Branch1][Ring1][C][Br][C][=N][Ring1][Branch2][=C][Ring1][#C] <BRICS> [3]O[3] [16]c1cccc([16])c1 [4]C[8] [8...
<SMILES> N#Cc1ccccc1-c1ccc(C=C2C(=O)NC(=O)N(c3cccnc3)C2=O)o1 <RANDOM_SMILES> C(#N)c1ccccc1-c1oc(C=C2C(NC(N(c3cccnc3)C2=O)=O)=O)cc1 C(c1ccc(o1)-c1c(C#N)cccc1)=C1C(NC(=O)N(C1=O)c1cnccc1)=O c1ccc(C#N)c(-c2ccc(o2)C=C2C(=O)NC(=O)N(c3cnccc3)C2=O)c1 <SELFIES> [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Bran...
<SMILES> CC(C1COCO1)C1([NH3+])CCCCC1 <BRICS> [MASK] <ANSWER> [15]C1([NH3+])CCCCC1 [13]C1COCO1 [8]C([8])C
<SMILES> Cc1ccc(Br)cc1C(C)(C)C[NH2+]CC(N)CN <SCAFFOLD> [MASK] <ANSWER> c1ccccc1
<SMILES> CCC1CCCC(C(=O)Cc2c(F)cccc2Cl)C1 <SCAFFOLD> [MASK] <ANSWER> O=C(Cc1ccccc1)C1CCCCC1
<SMILES> Cc1cc(C(=O)CC#N)c(C)cc1Cl <RANDOM_SMILES> C(C#N)C(c1c(C)cc(c(c1)C)Cl)=O N#CCC(=O)c1c(C)cc(Cl)c(c1)C c1c(C)c(C(CC#N)=O)cc(C)c1Cl <SELFIES> [C][C][=C][C][Branch1][Branch2][C][=Branch1][C][=O][C][C][#N][=C][Branch1][C][C][C][=C][Ring1][N][Cl] <BRICS> [16]c1cc(C)c(Cl)cc1C [6]C(=O)CC#N <SCAFFOLD> c1ccccc1 <...
<SMILES> COc1cc(C)c(C(=O)N(C)CC(C)(C)C)cc1OC <SCAFFOLD> [MASK] <ANSWER> c1ccccc1
<SMILES> CCOC(=O)C1CCCN(C(=O)C2(c3cccc(Cl)c3)CCC2)C1 <BRICS> [MASK] <ANSWER> [5]N1CCCC([15])C1 [4]CC [3]O[3] [16]c1cccc(Cl)c1 [15]C1([15])CCC1 [1]C([6])=O
<CANONICAL> CCNc1nc2sccn2c1S(=O)(=O)NCc1cscn1 <RANDOMIZED> c1cn2c(c(nc2s1)NCC)S(NCc1cscn1)(=O)=O
<SMILES> O=S(=O)(NCC1CCC[NH2+]C1)c1ccc(Cl)cc1 <SCAFFOLD> [MASK] <ANSWER> O=S(=O)(NCC1CCC[NH2+]C1)c1ccccc1
<SMILES> C[NH+](Cc1ccc(Cl)c(Cl)c1)Cn1nc2ccccn2c1=S <BRICS> [MASK] <ANSWER> [9]n1nc2ccccn2c1=S [5][NH+](C)C[8] [4]C[8] [16]c1ccc(Cl)c(Cl)c1
<SMILES> C=C(C)CCc1cc(Cl)cnc1N <BRICS> [MASK] <ANSWER> [16]c1cc(Cl)cnc1N [8]CCC(=C)C
<CANONICAL> CC1(C)C(NC(=O)C2CCC(C(=O)[O-])CC2)C2CCOC21 <RANDOMIZED> C12C(C)(C)C(C2CCO1)NC(C1CCC(C([O-])=O)CC1)=O
<SMILES> CC(CC1CC1)n1cncc1-c1cccnc1N <SCAFFOLD> [MASK] <ANSWER> c1cncc(-c2cncn2CCC2CC2)c1
<SMILES> CC[NH2+]Cc1ccccc1NC(=O)C(C)NS(=O)(=O)c1c(C)nn(C)c1C <RANDOM_SMILES> S(NC(C)C(=O)Nc1c(C[NH2+]CC)cccc1)(=O)(c1c(C)nn(C)c1C)=O c1c(C[NH2+]CC)c(NC(=O)C(NS(=O)(c2c(C)n(C)nc2C)=O)C)ccc1 n1(C)c(c(S(NC(C)C(Nc2c(cccc2)C[NH2+]CC)=O)(=O)=O)c(n1)C)C <SELFIES> [C][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C]...
<SMILES> Cc1cc(Nc2ncc(F)c(C)n2)cc(-c2cnc(C3(O)CCN(C(N)=O)C3)s2)c1 <SCAFFOLD> [MASK] <ANSWER> c1cnc(Nc2cccc(-c3cnc(C4CCNC4)s3)c2)nc1
<SMILES> C=CCCC(CC)[NH2+]CCSCC(C)(C)O <SCAFFOLD> [MASK] <ANSWER>
<SMILES> CCC(C)c1ccccc1COP1OCC2(CO1)COP(OCc1ccccc1C(C)CC)OC2 <SCAFFOLD> [MASK] <ANSWER> c1ccc(COP2OCC3(CO2)COP(OCc2ccccc2)OC3)cc1
<SMILES> CC[NH2+]C(C)c1ccc(OCC(=O)NC)c(OC)c1 <SCAFFOLD> [MASK] <ANSWER> c1ccccc1
<SMILES> COc1ccc(Cc2cnc3[nH]nc(NC4CCCN(C(=O)OC(C)(C)C)C4)c3c2Oc2ccc(C(=O)[O-])cc2)cc1 <RANDOM_SMILES> c1cc(C(=O)[O-])ccc1Oc1c2c(ncc1Cc1ccc(cc1)OC)[nH]nc2NC1CCCN(C(=O)OC(C)(C)C)C1 c1cc(OC)ccc1Cc1cnc2[nH]nc(c2c1Oc1ccc(C([O-])=O)cc1)NC1CN(CCC1)C(OC(C)(C)C)=O c1nc2c(c(NC3CN(C(OC(C)(C)C)=O)CCC3)n[nH]2)c(c1Cc1ccc(OC)cc1)Oc...
<SMILES> CCOC1CC(c2ccccc2)NN1 <BRICS> [MASK] <ANSWER> [4]CC [3]O[3] [13]C1CC([13])NN1 [16]c1ccccc1
<CANONICAL> COCC([NH2+]C(C)CSC(C)(C)C)C(C)C <RANDOMIZED> C([NH2+]C(C(C)C)COC)(CSC(C)(C)C)C
<CANONICAL> COc1ccc(CCn2c(CCCO)nc3cc(Cl)ccc32)cc1OC <RANDOMIZED> c1c(c(OC)cc(c1)CCn1c2ccc(cc2nc1CCCO)Cl)OC
<CANONICAL> Cc1ccc(Sc2nccn3c(=O)n(CC(=O)Nc4cc(C)ccc4C)nc23)c(C)c1 <RANDOMIZED> c1c(c(ccc1C)C)NC(Cn1nc2c(Sc3ccc(C)cc3C)nccn2c1=O)=O
<SMILES> CC(C)C([NH2+]CC(=O)N(C1=CCCCC1)C1CC1)C(=O)[O-] <RANDOM_SMILES> C1C(C1)N(C(C[NH2+]C(C([O-])=O)C(C)C)=O)C1=CCCCC1 C1CCCC=C1N(C1CC1)C(=O)C[NH2+]C(C(C)C)C([O-])=O C(=O)(N(C1=CCCCC1)C1CC1)C[NH2+]C(C(=O)[O-])C(C)C <SELFIES> [C][C][Branch1][C][C][C][Branch2][Ring1][#Branch1][NH2+1][C][C][=Branch1][C][=O][N][Branch...
<SMILES> CSc1sc2c(C)cccc2c1F <RANDOM_SMILES> Fc1c2c(sc1SC)c(C)ccc2 s1c(c(c2cccc(c21)C)F)SC c1cc(c2sc(c(c2c1)F)SC)C <SELFIES> [C][S][C][S][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][F] <BRICS> [11]SC [14]c1sc2c(C)cccc2c1F <SCAFFOLD> c1ccc2sccc2c1 <TAGS> aromatic ring
<SMILES> Cc1cnc(-c2cc(Cl)ccc2Cl)c(O)c1 <BRICS> [MASK] <ANSWER> [16]c1cc(Cl)ccc1Cl [14]c1ncc(C)cc1O
<SMILES> CCCCCC1CCC(c2nnc(C(C)(C)[NH3+])o2)CC1 <RANDOM_SMILES> c1(oc(nn1)C([NH3+])(C)C)C1CCC(CCCCC)CC1 CC(c1nnc(C2CCC(CCCCC)CC2)o1)([NH3+])C c1(oc(C(C)(C)[NH3+])nn1)C1CCC(CCCCC)CC1 <SELFIES> [C][C][C][C][C][C][C][C][C][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][NH3+1][O][Rin...
<SMILES> CCCc1nn2c(C=O)c(-c3cccs3)nc2s1 <SCAFFOLD> [MASK] <ANSWER> c1csc(-c2cn3ncsc3n2)c1
<SMILES> O=C([O-])C=Cc1ccc(CNC(=O)c2csnn2)s1 <SCAFFOLD> [MASK] <ANSWER> O=C(NCc1cccs1)c1csnn1
<SMILES> COc1ccc(-n2ncc(CC(=O)[O-])c2C)cc1 <SCAFFOLD> [MASK] <ANSWER> c1ccc(-n2cccn2)cc1
<SMILES> Cc1nc(C)c(C(=O)[O-])c(-c2cc([N+](=O)[O-])ccc2OCCCCBr)c1C(=O)[O-] <BRICS> [MASK] <ANSWER> [16]c1c(C)nc(C)c([16])c1[16] [16]c1ccc([N+](=O)[O-])cc1[16] [4]CCCCBr [3]O[3] [6*]C(=O)[O-]
<SMILES> O=C1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)CC1 <RANDOM_SMILES> C(C1CCC(CC1)=O)C(=O)N1Cc2n(Cc3ccc(cc3)F)nc(C(F)(F)F)c2CC1 c1c(ccc(c1)F)Cn1nc(C(F)(F)F)c2CCN(C(=O)CC3CCC(CC3)=O)Cc21 n1(Cc2ccc(cc2)F)c2c(CCN(C(=O)CC3CCC(CC3)=O)C2)c(C(F)(F)F)n1 <SELFIES> [O][=C][C][C][C][Branch2][Ring2][N][C][C][=Branch1...
<CANONICAL> CCC(C)[NH2+]CCCOc1ccc(I)cc1 <RANDOMIZED> c1c(OCCC[NH2+]C(C)CC)ccc(c1)I
<CANONICAL> CC(=O)c1ccc(N2CC[NH+](C(C(=O)[O-])c3c(-c4ccccc4)[nH]c4ccccc34)CC2)cc1 <RANDOMIZED> O=C([O-])C([NH+]1CCN(CC1)c1ccc(C(C)=O)cc1)c1c([nH]c2c1cccc2)-c1ccccc1
<SMILES> CCCc1ccc(C2(C(C)CC[NH3+])COC2)cc1 <RANDOM_SMILES> C(C[NH3+])C(C1(COC1)c1ccc(cc1)CCC)C CC(C1(COC1)c1ccc(cc1)CCC)CC[NH3+] c1(C2(COC2)C(CC[NH3+])C)ccc(CCC)cc1 <SELFIES> [C][C][C][C][=C][C][=C][Branch1][S][C][Branch1][Branch2][C][Branch1][C][C][C][C][NH3+1][C][O][C][Ring1][=Branch2][C][=C][Ring1][#C] <BRICS> [...
<SMILES> N#CC1=C([NH3+])Oc2cc3c(cc2C1c1cc(Cl)c(OCc2ccccc2C#N)c(Cl)c1)OCO3 <SCAFFOLD> [MASK] <ANSWER> C1=CC(c2ccc(OCc3ccccc3)cc2)c2cc3c(cc2O1)OCO3
<SMILES> N#CCSCc1nc(C2CCCc3ccccc32)no1 <RANDOM_SMILES> C(#N)CSCc1nc(no1)C1CCCc2ccccc21 c1(C2c3ccccc3CCC2)noc(CSCC#N)n1 c12C(c3noc(n3)CSCC#N)CCCc1cccc2 <SELFIES> [N][#C][C][S][C][C][=N][C][Branch1][#C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][O][Ring1][#C] <BRICS> [4]CC#N [11]S[11*] [...
<SMILES> CCOC(=O)c1c(NC(=O)CSc2nnc(C3CC3)n2C2CC2)sc(CC)c1C <SCAFFOLD> [MASK] <ANSWER> O=C(CSc1nnc(C2CC2)n1C1CC1)Nc1cccs1
<SMILES> Cc1ccc(-c2nn(Cc3ccccc3)cc2C=CC(=O)NCC(C)(C)C(N)=O)cc1 <RANDOM_SMILES> Cc1ccc(-c2c(cn(Cc3ccccc3)n2)C=CC(NCC(C(=O)N)(C)C)=O)cc1 c1c(c(nn1Cc1ccccc1)-c1ccc(cc1)C)C=CC(NCC(C)(C(N)=O)C)=O N(C(=O)C=Cc1cn(Cc2ccccc2)nc1-c1ccc(cc1)C)CC(C)(C(=O)N)C <SELFIES> [C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=N][N][Branch...
<SMILES> O=S(=O)(NC1CC12CCOCC2)c1cccc(F)c1F <BRICS> [MASK] <ANSWER> [5]N[5] [15]C1CC12CCOCC2 [12]S(=O)(=O)c1cccc(F)c1F
<SMILES> CC(C)OCCCCNC(NC(C)c1ccccc1)=[NH+]CC(=O)N(C)C <SCAFFOLD> [MASK] <ANSWER> c1ccccc1
<SMILES> CC[NH+](CC)CCNc1nc(-c2ccc(Cl)c(Cl)c2)nc(C(Cl)(Cl)Cl)n1 <SCAFFOLD> [MASK] <ANSWER> c1ccc(-c2ncncn2)cc1
<CANONICAL> N#Cc1ccc(C[NH2+]CCc2ccccn2)cc1 <RANDOMIZED> c1cc(ccc1C[NH2+]CCc1ccccn1)C#N
<CANONICAL> CN(C)c1ncccc1C(=O)NC1CC(c2ccncc2)[NH2+]N1 <RANDOMIZED> c1(ncccc1C(=O)NC1CC([NH2+]N1)c1ccncc1)N(C)C
<SMILES> NC(=O)C(NC(=O)c1ccc(I)cc1)C(N)=O <SCAFFOLD> [MASK] <ANSWER> c1ccccc1
<SMILES> O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)Nc1cc(F)cc(F)c1 <RANDOM_SMILES> c1(F)cc(cc(c1)NC(=O)CN1C(NC2(C1=O)CCc1c2cccc1)=O)F O=C1N(CC(=O)Nc2cc(F)cc(F)c2)C(=O)C2(CCc3c2cccc3)N1 N1(CC(Nc2cc(cc(c2)F)F)=O)C(=O)NC2(C1=O)c1c(cccc1)CC2 <SELFIES> [O][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][...
<CANONICAL> Cc1ccc2nc(-c3ccc(NC(=O)N4CCC(C(N)=O)CC4)cc3)sc2c1 <RANDOMIZED> C1N(CCC(C1)C(N)=O)C(=O)Nc1ccc(-c2nc3ccc(cc3s2)C)cc1
<SMILES> O=C1C=NCc2cc(Br)cc(F)c21 <RANDOM_SMILES> C1N=CC(c2c(cc(cc21)Br)F)=O C1N=CC(=O)c2c1cc(Br)cc2F Fc1cc(Br)cc2c1C(C=NC2)=O <SELFIES> [O][=C][C][=N][C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][F][=C][Ring1][Branch2][Ring1][N] <BRICS> O=C1C=NCc2cc(Br)cc(F)c21 <SCAFFOLD> O=C1C=NCc2ccccc21 <TAGS> aromatic rin...
<SMILES> C=CCOCC1c2nnn(CC3CC3)c2CC[NH+]1C1CCC1 <BRICS> [MASK] <ANSWER> [15]C1CC1 [3]O[3] [8]C[8] [4]CC1c2nnn([9])c2CC[NH+]1[5] [4]CC=C [15]C1CCC1
<SMILES> [NH3+]CCC1CCN(S(=O)(=O)C2CCCC2)CC1 <SCAFFOLD> [MASK] <ANSWER> O=S(=O)(C1CCCC1)N1CCCCC1
<SMILES> CCOC(=O)c1c(NC(=O)c2ccccc2)c(-c2ccc(OC)cc2)cn1Cc1ccccc1 <SCAFFOLD> [MASK] <ANSWER> O=C(Nc1cn(Cc2ccccc2)cc1-c1ccccc1)c1ccccc1
<CANONICAL> COc1ccc(Cn2ccc3c2-c2[nH]c(=O)c(S(=O)(=O)c4ccccc4)cc2CC3)cc1 <RANDOMIZED> n1(Cc2ccc(cc2)OC)ccc2CCc3c([nH]c(c(S(=O)(c4ccccc4)=O)c3)=O)-c21
<SMILES> CC(C)OCC(O)C[NH+]1CC(CO)OCC1C <SCAFFOLD> [MASK] <ANSWER> C1COCC[NH2+]1
<SMILES> CCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)Nc1ccc(OC)cc1)c1ccc(CC)cc1 <SCAFFOLD> [MASK] <ANSWER> O=C(Cc1ccccc1)Nc1ccccc1
<SMILES> [NH3+]CC1CC(F)CN1Cc1csnn1 <BRICS> [MASK] <ANSWER> [4]C[8] [14]c1csnn1 [5]N1CC(F)CC1[13] [8]C[NH3+]
<SMILES> NC(=O)C1[NH2+]CCc2cccc(Cl)c21 <BRICS> [MASK] <ANSWER> NC(=O)C1[NH2+]CCc2cccc(Cl)c21
<SMILES> COc1ccc(OCC(=O)NC(=O)c2ccc(OC(F)F)cc2)c([N+](=O)[O-])c1 <RANDOM_SMILES> O(c1ccc(OCC(=O)NC(=O)c2ccc(OC(F)F)cc2)c([N+]([O-])=O)c1)C COc1ccc(c([N+](=O)[O-])c1)OCC(=O)NC(c1ccc(cc1)OC(F)F)=O C(NC(c1ccc(OC(F)F)cc1)=O)(COc1c(cc(OC)cc1)[N+](=O)[O-])=O <SELFIES> [C][O][C][=C][C][=C][Branch2][Ring1][N][O][C][C][=Bran...
<SMILES> Cc1ccc(N2CCN(c3nc4c(c(N(C)C)n3)CN(C(=O)c3cccc(C)c3)CC4)CC2)cc1 <BRICS> [MASK] <ANSWER> [5]N1CCN([5])CC1 [5]N1CCc2nc([14])nc([14])c2C1 [16]c1cccc(C)c1 [16]c1ccc(C)cc1 [1]C([6])=O [5]N(C)C
<CANONICAL> Cc1ccc(C(=O)N2CC(C)[NH+](C)C(C)C2)cn1 <RANDOMIZED> n1cc(C(=O)N2CC(C)[NH+](C(C)C2)C)ccc1C
<SMILES> c1cnc2c(c1)ccc1ccc(-n3c4ccccc4c4cc5c(cc43)c3ccccc3n5-c3ccc4ccc5cccnc5c4n3)nc12 <RANDOM_SMILES> c12c3ccccc3n(-c3ccc4ccc5cccnc5c4n3)c2cc2c(n(c3c2cccc3)-c2ccc3c(c4ncccc4cc3)n2)c1 c1c2c(n(c3c2cccc3)-c2ccc3c(n2)c2c(cccn2)cc3)cc2c3ccccc3n(c12)-c1nc2c3ncccc3ccc2cc1 n1c2c3nc(-n4c5cc6c(cc5c5ccccc54)n(c4ccccc46)-c4ccc...
<SMILES> CCC(NC(=O)NCc1ccc(C(=O)[O-])cc1)C(F)(F)F <SCAFFOLD> [MASK] <ANSWER> c1ccccc1
<SMILES> COc1ccccc1CNC(=O)C(C)Sc1nc2sc(-c3ccccc3)cc2c(=O)n1C <RANDOM_SMILES> O=c1c2cc(sc2nc(n1C)SC(C(NCc1ccccc1OC)=O)C)-c1ccccc1 c1cccc(c1OC)CNC(C(C)Sc1nc2sc(-c3ccccc3)cc2c(n1C)=O)=O COc1ccccc1CNC(=O)C(Sc1nc2c(cc(-c3ccccc3)s2)c(n1C)=O)C <SELFIES> [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O]...
<SMILES> C=C(CCl)C[NH+]1CC(C)CC(C)C1C <BRICS> [MASK] <ANSWER> [5][NH+]1CC(C)CC(C)C1C [4]CC(=C)CCl
<SMILES> Cc1c(NC(=O)C(C)[NH+]2CCC(C(=O)N3CCCC3C(=O)Nc3ccc(C(=O)Nc4cccc(F)c4)cc3)CC2)cccc1C(=O)Nc1cc(F)ccc1F <BRICS> [MASK] <ANSWER> [1]C(=O)C([4])C [16]c1cc(F)ccc1F [5][NH+]1CCC([15])CC1 [16]c1ccc([16])cc1 [16]c1cccc([16])c1C [16]c1cccc(F)c1 [5]N1CCCC1[13] [5]N[5] [1]C([6])=O
<SMILES> CCC(=O)N1CCc2cc(CCCl)ccc21 <BRICS> [MASK] <ANSWER> [8]CCCl [5]N1CCc2cc([16])ccc21 [1]C(=O)CC
<SMILES> CS(=O)(=O)N(CCCC(=O)NCc1ccccc1)c1ccc2c(c1)OCO2 <BRICS> [MASK] <ANSWER> [16]c1ccc2c(c1)OCO2 [5]N[5] [4]C[8] [16]c1ccccc1 [5]N([5])[5] [1]C(=O)CCC[4] [12]S(C)(=O)=O
<CANONICAL> O=C(COC(=O)CC(c1ccccc1)c1ccccc1)Nc1ccccc1Cl <RANDOMIZED> c1ccc(cc1)C(CC(OCC(=O)Nc1ccccc1Cl)=O)c1ccccc1
<SMILES> Cc1cc(C(=O)Nc2cc(Cl)c(N)c(Cl)c2)c2nc3n(c2n1)CCCCC3 <SCAFFOLD> [MASK] <ANSWER> O=C(Nc1ccccc1)c1ccnc2c1nc1n2CCCCC1
<SMILES> CC1C=CCC2C(=O)N(c3cccc(OC(=O)C4CC(=O)N(c5ccc(F)cc5)C4)c3)C(=O)C12 <BRICS> [MASK] <ANSWER> [10]N1CC([15])CC1=O [3]O[3] [16]c1cccc([16])c1 [16]c1ccc(F)cc1 [10]N1C(=O)C2CC=CC(C)C2C1=O [1]C([6])=O
<SMILES> OC(CNc1ccccc1)COCc1ccco1 <BRICS> [MASK] <ANSWER> [14]c1ccco1 [3]O[3] [4]CC(O)C[4] [5]N[5] [16]c1ccccc1 [4]C[8]
<SMILES> C[NH2+]CCCCc1ccc(Br)c2cccnc12 <BRICS> [MASK] <ANSWER> [4]CCCC[8] [16]c1ccc(Br)c2cccnc12 [5][NH2+]C
<SMILES> c1ccc2c(c1)sc1c3c(c4c(c12)CCC4)CCC3 <BRICS> [MASK] <ANSWER> c1ccc2c(c1)sc1c3c(c4c(c12)CCC4)CCC3
<SMILES> Cc1ccccc1S(=O)(=O)Nc1ccc(CCC(=O)N2CCCC2)cc1 <SCAFFOLD> [MASK] <ANSWER> O=C(CCc1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCCC1
<SMILES> Cc1ccc(-n2cc(C[NH2+]C(C)C)cn2)cc1C <BRICS> [MASK] <ANSWER> [16]c1ccc(C)c(C)c1 [9]n1cc([16])cn1 [4]C(C)C [4]C[8] [5][NH2+][5]
<SMILES> CCC(C)(CC)OC(C)CC(=O)C(CC)(CC)OCCC(C)O <SCAFFOLD> [MASK] <ANSWER>
<CANONICAL> CCCCN1C(=O)C(=C2SCCCS2)C(=O)N(C2CCN(C(=O)[O-])CC2)C1=O <RANDOMIZED> C([O-])(=O)N1CCC(N2C(C(=C3SCCCS3)C(N(C2=O)CCCC)=O)=O)CC1
<SMILES> Cc1ccc(Cl)cc1-c1c(C(N)=O)cc(-c2nc(N)ncc2I)n1COCC[Si](C)(C)C <SCAFFOLD> [MASK] <ANSWER> c1ccc(-c2ccc(-c3ccncn3)[nH]2)cc1
<SMILES> CC([NH3+])CCc1nc2cccc(Cl)c2o1 <RANDOM_SMILES> C([NH3+])(C)CCc1oc2c(cccc2n1)Cl [NH3+]C(C)CCc1nc2c(c(ccc2)Cl)o1 C(Cc1nc2cccc(Cl)c2o1)C([NH3+])C <SELFIES> [C][C][Branch1][C][NH3+1][C][C][C][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring1][#Branch2] <BRICS> [14]c1nc2cccc(Cl)c2o1 [8]CCC(C)[...
<SMILES> CC(NC(=O)C(C)N(c1ccccc1F)S(C)(=O)=O)c1ccccc1 <BRICS> [MASK] <ANSWER> [1]C(=O)C([4])C [5]N[5] [16]c1ccccc1 [5]N([5])[5] [4]C([8])C [16]c1ccccc1F [12]S(C)(=O)=O
<SMILES> O=C1OC(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)Cc2ccccc21 <SCAFFOLD> [MASK] <ANSWER> O=C1OC(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)Cc2ccccc21
<CANONICAL> O=C(COc1ccc(Oc2ccccc2)cc1)NNC(=O)Cc1c[nH]c2ccccc12 <RANDOMIZED> c1cccc2[nH]cc(c12)CC(NNC(=O)COc1ccc(cc1)Oc1ccccc1)=O
<SMILES> CCC1CC(CC)CC(OP(=O)([O-])[O-])C1 <SCAFFOLD> [MASK] <ANSWER> C1CCCCC1
<SMILES> CC1=CC=CC(c2cccc(-c3nc(-c4ccc(C)cc4)nc(-c4ccc(C)cc4)n3)c2)=COc2c(-c3cccc(-c4nc(-c5ccc(C)cc5)nc(-c5ccc(C)cc5)n4)c3)cccc2C1(C)C <RANDOM_SMILES> c1c(ccc(C)c1)-c1nc(nc(n1)-c1ccc(C)cc1)-c1cc(C2C=CC=C(C)C(C)(C)c3cccc(-c4cccc(-c5nc(-c6ccc(C)cc6)nc(-c6ccc(C)cc6)n5)c4)c3OC=2)ccc1 C1(C)(C)c2cccc(-c3cc(-c4nc(nc(n4)-c4c...
<CANONICAL> CC(Cn1cnc(N)c2ncnc1-2)OC(F)P(=O)([O-])[O-] <RANDOMIZED> c1(ncn(CC(C)OC(F)P(=O)([O-])[O-])c2ncnc-21)N
<SMILES> Cc1cccc(C[NH+](C)CC(C)(C)C(=O)NN)c1 <RANDOM_SMILES> CC(C[NH+](Cc1cccc(c1)C)C)(C)C(NN)=O C[NH+](Cc1cc(C)ccc1)CC(C)(C(=O)NN)C NNC(C(C)(C[NH+](C)Cc1cccc(c1)C)C)=O <SELFIES> [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][NH1+1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][N][=C][Rin...
<SMILES> COc1ccc(OC2CCN(C(=O)CCc3cccnc3)CC2)cc1 <SCAFFOLD> [MASK] <ANSWER> O=C(CCc1cccnc1)N1CCC(Oc2ccccc2)CC1
<SMILES> CC(=O)N1CCN(C(=O)C2(C)CC2)CC1 <RANDOM_SMILES> O=C(C)N1CCN(C(C2(CC2)C)=O)CC1 N1(C(C)=O)CCN(CC1)C(C1(C)CC1)=O O=C(N1CCN(CC1)C(=O)C1(CC1)C)C <SELFIES> [C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2][C][C][Ring1][N] <BRICS> [1]C([6])=O [15*]C1(C)CC1 ...
<SMILES> CC(O)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1c(Cl)cccc1Cl)C(N)=O <BRICS> [MASK] <ANSWER> [3]O[3] [4]C(C[8])C(N)=O [5]N[5] [1]C(=O)C([4])C(C)O [4]C[8] [16]c1ccccc1 [16]c1c(Cl)cccc1Cl [1]C([1])=O

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