Split (1)

train · 4.99M rows

text stringlengths 37 3.91k
<SMILES> C#CCN(C(C=C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 <RANDOM_SMILES> C#CCN(C(c1ccccc1)C=C)S(=O)(=O)c1ccc(C)cc1 c1(ccccc1)C(N(S(=O)(c1ccc(cc1)C)=O)CC#C)C=C c1cc(S(N(CC#C)C(c2ccccc2)C=C)(=O)=O)ccc1C <SELFIES> [C][#C][C][N][Branch1][=C][C][Branch1][Ring1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=...
<CANONICAL> O=C([O-])C=Cc1[nH]c(=O)ccc1O <RANDOMIZED> O=c1[nH]c(c(cc1)O)C=CC(=O)[O-]
<CANONICAL> CC1=CC2(OC3OC(CO)C(O)C(O)C3O)CC(C)C(=O)C2C(C)(O)C12CC2 <RANDOMIZED> CC1=CC2(CC(C(C2C(O)(C)C21CC2)=O)C)OC1C(C(C(C(O1)CO)O)O)O
<CANONICAL> CC1CCCN(C(=O)C2CC2c2ccccc2F)C1 <RANDOMIZED> N1(C(C2C(C2)c2c(cccc2)F)=O)CCCC(C1)C
<SMILES> Nc1nc(Nc2ccccc2Cl)ncc1F <BRICS> [MASK] <ANSWER> [14]c1ncc(F)c(N)n1 [16]c1ccccc1Cl [5]N[5]
<SMILES> COc1ccc(CCNC(=[NH+]CC(=O)N(C)C)N(C)Cc2cnn(-c3ccccc3)c2)cc1 <RANDOM_SMILES> C(=O)(C[NH+]=C(N(C)Cc1cnn(c1)-c1ccccc1)NCCc1ccc(OC)cc1)N(C)C c1cccc(c1)-n1cc(CN(C(=[NH+]CC(N(C)C)=O)NCCc2ccc(cc2)OC)C)cn1 C(CNC(=[NH+]CC(N(C)C)=O)N(C)Cc1cnn(c1)-c1ccccc1)c1ccc(cc1)OC <SELFIES> [C][O][C][=C][C][=C][Branch2][Ring2][Bra...
<SMILES> COC(=O)c1cn(C2CCN(CC(C)(C)[NH3+])C2)nn1 <BRICS> [MASK] <ANSWER> [5]N1CCC([15])C1 [9]n1cc([14])nn1 [1]C([6])=O [3]OC [4]CC(C)(C)[NH3+]
<SMILES> CCN(CC)N=Nc1ccc(C(F)(F)F)cc1I <RANDOM_SMILES> c1(I)c(N=NN(CC)CC)ccc(c1)C(F)(F)F FC(F)(F)c1cc(c(N=NN(CC)CC)cc1)I C(F)(c1cc(I)c(cc1)N=NN(CC)CC)(F)F <SELFIES> [C][C][N][Branch1][Ring1][C][C][N][=N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][I] <BRICS> [8*]C(F)...
<SMILES> C[NH+](CC(=O)Nc1nccs1)Cc1ccc(OC(F)F)cc1 <BRICS> [MASK] <ANSWER> [5][NH+]([5])C [16]c1ccc([16])cc1 [5]N[5] [14]c1nccs1 [4]C[8] [1]C(=O)C[4] [3]OC(F)F
<SMILES> COCCN(C(C)C1CC1)C1(CC(=O)[O-])C[NH2+]C1 <RANDOM_SMILES> [NH2+]1CC(N(C(C2CC2)C)CCOC)(CC([O-])=O)C1 C(C)(C1CC1)N(C1(C[NH2+]C1)CC([O-])=O)CCOC O(C)CCN(C1(C[NH2+]C1)CC([O-])=O)C(C1CC1)C <SELFIES> [C][O][C][C][N][Branch1][#Branch2][C][Branch1][C][C][C][C][C][Ring1][Ring1][C][Branch1][#Branch1][C][C][=Branch1][C]...
<SMILES> CC(C)[NH2+]Cc1cc(-c2cc(F)c(Cl)cc2Cl)on1 <BRICS> [MASK] <ANSWER> [16]c1cc(F)c(Cl)cc1Cl [4]C(C)C [14]c1cc([14])on1 [4]C[8] [5][NH2+][5]
<SMILES> Cc1ccnc(NCC2CCCCC2CO)c1N <RANDOM_SMILES> C(Nc1c(c(C)ccn1)N)C1CCCCC1CO OCC1CCCCC1CNc1nccc(c1N)C C1C(C(CCC1)CNc1c(N)c(ccn1)C)CO <SELFIES> [C][C][=C][C][=N][C][Branch1][=N][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][O][=C][Ring1][S][N] <BRICS> [8]CO [15]C1CCCCC1[15] [14]c1nccc(C)c1N [5]N[5] [4]C[8] ...
<SMILES> Cc1occc1C(=O)N(C)CC1CC([NH3+])C1 <SCAFFOLD> [MASK] <ANSWER> O=C(NCC1CCC1)c1ccoc1
<SMILES> CC(C)C(C(=O)[O-])S(=O)(=O)CCSC(F)(F)F <RANDOM_SMILES> S(C(F)(F)F)CCS(=O)(=O)C(C(C)C)C(=O)[O-] S(=O)(C(C(C)C)C(=O)[O-])(CCSC(F)(F)F)=O S(CCS(=O)(C(C(C)C)C([O-])=O)=O)C(F)(F)F <SELFIES> [C][C][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][S][C][Branch...
<CANONICAL> CC1C(C(=O)[O-])CCN1C(=O)CCn1[nH]c(=O)c2ccccc2c1=O <RANDOMIZED> c12c(c(=O)[nH]n(c2=O)CCC(=O)N2CCC(C([O-])=O)C2C)cccc1
<SMILES> CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(SC#N)c1[N+](=O)[O-] <RANDOM_SMILES> O=[N+](c1c(c(c(c(C(F)(F)F)c1)SC#N)[N+]([O-])=O)N(CCC)CCC)[O-] c1(SC#N)c([N+]([O-])=O)c(c(cc1C(F)(F)F)[N+]([O-])=O)N(CCC)CCC c1(cc(C(F)(F)F)c(SC#N)c(c1N(CCC)CCC)[N+](=O)[O-])[N+](=O)[O-] <SELFIES> [C][C][C][N][Branch1][Ring2][C][C][C...
<CANONICAL> COc1ccc(-c2cc(-c3c([O-])c4ccccc4oc3=O)nc(SCc3ccccc3)n2)cc1 <RANDOMIZED> c1(oc2c(cccc2)c([O-])c1-c1cc(nc(SCc2ccccc2)n1)-c1ccc(OC)cc1)=O
<SMILES> CCn1c(C)cc(C(=O)OCC(=O)Nc2cccc(Br)c2)c1C <BRICS> [MASK] <ANSWER> [3]O[3] [9]n1c(C)cc([16])c1C [5]N[5] [16]c1cccc(Br)c1 [8]CC [1]C([6])=O [1]C(=O)C[4]
<SMILES> COc1cccc2cc(C(=O)N3CCN(C(=O)c4cccs4)CC3)c(=O)oc12 <SCAFFOLD> [MASK] <ANSWER> O=C(c1cccs1)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
<CANONICAL> CCOc1cc(F)cc(F)c1I <RANDOMIZED> Fc1cc(F)cc(OCC)c1I
<SMILES> CS(=O)(=O)c1ccc(Br)c(S(=O)(=O)NCCc2cn3ccccc3[nH+]2)c1 <RANDOM_SMILES> c1(S(NCCc2[nH+]c3ccccn3c2)(=O)=O)cc(ccc1Br)S(=O)(=O)C c1n2c(ccc1)[nH+]c(c2)CCNS(=O)(c1cc(S(=O)(=O)C)ccc1Br)=O c1c(c(ccc1S(C)(=O)=O)Br)S(=O)(NCCc1[nH+]c2ccccn2c1)=O <SELFIES> [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][...
<SMILES> COc1ccc(C[NH+]2CCN(C(=O)C3CC4CCC3C4)CC2)c(OC)c1OC <SCAFFOLD> [MASK] <ANSWER> O=C(C1CC2CCC1C2)N1CC[NH+](Cc2ccccc2)CC1
<SMILES> CC([NH3+])CCc1csc(-c2cccnc2)n1 <RANDOM_SMILES> c1cncc(-c2scc(CCC([NH3+])C)n2)c1 c1cc(-c2scc(CCC([NH3+])C)n2)cnc1 [NH3+]C(C)CCc1csc(-c2cccnc2)n1 <SELFIES> [C][C][Branch1][C][NH3+1][C][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][O] <BRICS> [8]CCC(C)[NH3+] [14]c1csc([...
<SMILES> CC(=CCO)CCC=C(C)COCc1cccc(C(=O)c2ccccc2)c1 <RANDOM_SMILES> c1c(cccc1C(=O)c1ccccc1)COCC(=CCCC(=CCO)C)C c1c(cc(C(c2ccccc2)=O)cc1)COCC(C)=CCCC(C)=CCO c1cc(C(c2cc(COCC(C)=CCCC(C)=CCO)ccc2)=O)ccc1 <SELFIES> [C][C][=Branch1][Ring2][=C][C][O][C][C][C][=C][Branch1][C][C][C][O][C][C][=C][C][=C][C][Branch1][=N][C][=B...
<SMILES> Cc1nonc1NC(=O)C[NH+]1CCN(C)CC1 <BRICS> [MASK] <ANSWER> [5]N[5] [14]c1nonc1C [5][NH+]1CCN(C)CC1 [1]C(=O)C[4]
<SMILES> CC1C(=O)N(c2ccc(OC(F)(F)F)cc2)C(=O)N1Cc1ccncc1Nc1ccccc1 <BRICS> [MASK] <ANSWER> [16]c1ccc([16])cc1 [10]N1C(=O)C(C)N([10])C1=O [8]C[8] [16]c1ccncc1[16] [5]N[5] [16]c1ccccc1 [3]OC(F)(F)F
<SMILES> CCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 <RANDOM_SMILES> c1ccc(cc1)S(=O)(N(CC(N(Cc1ccc(cc1)Cl)C(C(NC1CCCC1)=O)CC)=O)c1cc(C)cc(C)c1)=O c1(cc(N(S(=O)(c2ccccc2)=O)CC(N(C(CC)C(=O)NC2CCCC2)Cc2ccc(cc2)Cl)=O)cc(c1)C)C Cc1cc(N(S(=O)(c2ccccc2)=O)CC(=O)N(C(CC)C(NC2CCCC2)=O)Cc2ccc(cc2)...
<SMILES> CC1CC(C)C(C)N(CC(N)(C#N)c2ccccc2)C1 <SCAFFOLD> [MASK] <ANSWER> c1ccc(CCN2CCCCC2)cc1
<CANONICAL> COc1ccc2nc(C3CCC(C(=O)[O-])C3)sc2c1 <RANDOMIZED> O(c1cc2c(nc(C3CC(CC3)C([O-])=O)s2)cc1)C
<SMILES> CCC(CC)CC(O)C1(C)CCCCC1 <BRICS> [MASK] <ANSWER> [8]C(O)CC(CC)CC [15]C1(C)CCCCC1
<SMILES> Cc1cccc(-c2nnc3c(C)c(C)[nH]n23)c1 <BRICS> [MASK] <ANSWER> [16]c1cccc(C)c1 [14]c1nnc2c(C)c(C)[nH]n12
<CANONICAL> CN1OCC(S(=O)(=O)NCCc2ccccn2)C1c1cccc(Oc2ccccc2)c1 <RANDOMIZED> c1(Oc2cccc(c2)C2N(OCC2S(=O)(NCCc2ccccn2)=O)C)ccccc1
<SMILES> N#Cc1ccc(CNc2nc(-c3ccccc3)ns2)c(F)c1 <RANDOM_SMILES> N(Cc1c(cc(cc1)C#N)F)c1snc(-c2ccccc2)n1 C(Nc1nc(-c2ccccc2)ns1)c1ccc(C#N)cc1F c1(ccccc1)-c1nc(NCc2c(cc(cc2)C#N)F)sn1 <SELFIES> [N][#C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][S][Ring1...
<SMILES> CC(C)NC(=O)Cn1cnc2cc(C(=O)[O-])ccc21 <SCAFFOLD> [MASK] <ANSWER> c1ccc2[nH]cnc2c1
<SMILES> CNc1nnc(SC(C)C(=O)NC(C)C)s1 <BRICS> [MASK] <ANSWER> [5]NC [1]C(=O)C([4])C [11]S[11] [4]C(C)C [5]N[5] [14]c1nnc([14])s1
<SMILES> CC1(C)CN(C(CO)C([NH3+])C2CC2)CCO1 <RANDOM_SMILES> C1C(OCCN1C(C(C1CC1)[NH3+])CO)(C)C [NH3+]C(C(CO)N1CC(OCC1)(C)C)C1CC1 C1COC(C)(C)CN1C(C(C1CC1)[NH3+])CO <SELFIES> [C][C][Branch1][C][C][C][N][Branch1][#C][C][Branch1][Ring1][C][O][C][Branch1][C][NH3+1][C][C][C][Ring1][Ring1][C][C][O][Ring1][#C] <BRICS> [4*]C(...
<CANONICAL> CC(=O)CNC(=O)c1cc(N)cc(F)c1Cl <RANDOMIZED> C(NCC(C)=O)(=O)c1cc(cc(c1Cl)F)N
<SMILES> COC(=O)c1[nH+]c(-c2ccc(SC(C)C)c(F)c2F)c(F)c(N)c1Cl <RANDOM_SMILES> Fc1c([nH+]c(c(Cl)c1N)C(=O)OC)-c1ccc(c(F)c1F)SC(C)C Nc1c(c(C(=O)OC)[nH+]c(-c2c(c(c(SC(C)C)cc2)F)F)c1F)Cl CC(C)Sc1c(F)c(F)c(cc1)-c1[nH+]c(c(c(c1F)N)Cl)C(OC)=O <SELFIES> [C][O][C][=Branch1][C][=O][C][=NH1+1][C][Branch2][Ring1][Branch1][C][=C][C...
<SMILES> Cc1ccccc1NC(=O)c1ccc(NC(=O)C2CCCN2C(=O)C2CC[NH+](CC(=O)Nc3cccc(C(=O)N4CCCC4)c3C)CC2)cc1 <BRICS> [MASK] <ANSWER> [5]N1CCCC1 [5][NH+]1CCC([15])CC1 [16]c1ccc([16])cc1 [16]c1cccc([16])c1C [5]N1CCCC1[13] [5]N[5] [1]C([6])=O [16]c1ccccc1C [1]C(=O)C[4]
<SMILES> CC(C)CCNC(=O)COC1CCC[NH2+]C1 <BRICS> [MASK] <ANSWER> [3]O[3] [4]CCC(C)C [5]N[5] [15]C1CCC[NH2+]C1 [1]C(=O)C[4]
<SMILES> [C-]#[N+]C(C#N)=C(C)c1ccc2cc(N3CC[NH2+]CC3)ccc2c1 <SCAFFOLD> [MASK] <ANSWER> c1ccc2cc(N3CC[NH2+]CC3)ccc2c1
<CANONICAL> O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)c1scnc1C1CCCC1 <RANDOMIZED> c1c(NC(c2scnc2C2CCCC2)=O)ccc(C(=O)N2CCCCCC2)c1
<CANONICAL> COC(=O)c1cc(Br)ccc1OC(C)C <RANDOMIZED> Brc1cc(C(=O)OC)c(cc1)OC(C)C
<SMILES> CC(C)[NH2+]CC1(Cc2ccccc2Br)CCCC1 <RANDOM_SMILES> c1(ccccc1CC1(CCCC1)C[NH2+]C(C)C)Br c1ccc(Br)c(c1)CC1(C[NH2+]C(C)C)CCCC1 c1ccc(c(c1)Br)CC1(CCCC1)C[NH2+]C(C)C <SELFIES> [C][C][Branch1][C][C][NH2+1][C][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C][C][C][Ring1][=N] <BRICS> [4]C(C)C [8]C[...
<SMILES> CC1(C)C2CN(C(=O)NCCc3cccc(O)c3)CC21 <RANDOM_SMILES> C(NC(=O)N1CC2C(C2C1)(C)C)Cc1cccc(c1)O N1(CC2C(C2(C)C)C1)C(NCCc1cccc(O)c1)=O c1c(O)cccc1CCNC(=O)N1CC2C(C1)C2(C)C <SELFIES> [C][C][Branch1][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1...
<SMILES> COc1c(C)ccc(C(C)CCB2OC(C)(C)C(C)(C)O2)c1OC <RANDOM_SMILES> Cc1c(OC)c(c(cc1)C(C)CCB1OC(C)(C)C(C)(O1)C)OC CC1(C)OB(CCC(C)c2c(c(c(cc2)C)OC)OC)OC1(C)C O1B(OC(C)(C1(C)C)C)CCC(c1c(c(OC)c(cc1)C)OC)C <SELFIES> [C][O][C][=C][Branch1][C][C][C][=C][C][Branch2][Ring1][#Branch2][C][Branch1][C][C][C][C][B][O][C][Branch1]...
<CANONICAL> CCCCCCCC(=O)N(Cc1ccco1)C(C)c1nc2ccccc2c(=O)n1-c1ccccc1OC <RANDOMIZED> C(N(Cc1occc1)C(CCCCCCC)=O)(c1n(c(c2ccccc2n1)=O)-c1c(OC)cccc1)C
<SMILES> FC(F)(F)CCCN1CCC[NH2+]C2(CCCCC2)C1 <BRICS> [MASK] <ANSWER> [5]N1CCC[NH2+]C2(CCCCC2)C1 [4]CCCC(F)(F)F
<SMILES> CCSC1OC(C)C2(O)C(C)(C)C2(O)C1O <SCAFFOLD> [MASK] <ANSWER> C1CC2CC2CO1
<SMILES> Clc1ccc(N2CCN(c3ncnc4ccc(-c5cn[nH]c5)cc34)CC2)cc1 <SCAFFOLD> [MASK] <ANSWER> c1ccc(N2CCN(c3ncnc4ccc(-c5cn[nH]c5)cc34)CC2)cc1
<SMILES> C[NH2+]Cc1cc(C[NH+]2CCCN(C)CC2C)c(C)s1 <BRICS> [MASK] <ANSWER> [4]C[8] [14]c1cc([16])c(C)s1 [5][NH2+]C [5][NH+]1CCCN(C)CC1C
<SMILES> COc1c2ccc(C(=O)Nc3cc(-n4ccnc4C)ncn3)cc2nn1C <SCAFFOLD> [MASK] <ANSWER> O=C(Nc1cc(-n2ccnc2)ncn1)c1ccc2c[nH]nc2c1
<SMILES> CC(=O)OC1CCC2(C)C(CCC3(C)C2CC(=O)C24OC(=O)C5(CCC(C)C(C)C52)CCC34C)C1(C)C <BRICS> [MASK] <ANSWER> [15]C1CCC2(C)C(CCC3(C)C2CC(=O)C24OC(=O)C5(CCC(C)C(C)C52)CCC34C)C1(C)C [1]C(C)=O [3]O[3]
<SMILES> CCC(C(=O)NCc1ccccc1C)N(c1cccc(Cl)c1)S(C)(=O)=O <RANDOM_SMILES> N(S(=O)(C)=O)(C(C(NCc1c(C)cccc1)=O)CC)c1cccc(c1)Cl C(CC)(C(=O)NCc1c(C)cccc1)N(S(=O)(C)=O)c1cccc(c1)Cl Cc1ccccc1CNC(=O)C(CC)N(c1cccc(c1)Cl)S(=O)(=O)C <SELFIES> [C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][...
<SMILES> Cc1cc(Cl)cc(C)c1OCC(=O)OCC(=O)N1CC(=O)Nc2ccccc21 <SCAFFOLD> [MASK] <ANSWER> O=C1CN(C(=O)COC(=O)COc2ccccc2)c2ccccc2N1
<CANONICAL> CC(=O)Nc1cccc(N2C(=O)C(Nc3ccccc3OC(C)C)=C(Sc3ccc(Cl)cc3)C2=O)c1 <RANDOMIZED> C(Nc1cccc(c1)N1C(C(Nc2ccccc2OC(C)C)=C(C1=O)Sc1ccc(cc1)Cl)=O)(=O)C
<SMILES> N#Cc1cccc(CNC(=O)C2C=CC([NH3+])C2)c1 <RANDOM_SMILES> c1c(C#N)cc(CNC(C2C=CC(C2)[NH3+])=O)cc1 C1(CC([NH3+])C=C1)C(=O)NCc1cc(C#N)ccc1 c1c(C#N)cc(cc1)CNC(C1CC([NH3+])C=C1)=O <SELFIES> [N][#C][C][=C][C][=C][C][Branch1][P][C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][NH3+1][C][Ring1][=Branch1][=C][Ring1][S]...
<CANONICAL> CCCCCCC(Cl)CCCCCCCCCCC=O <RANDOMIZED> C(CCCCCCCC=O)CCC(Cl)CCCCCC
<CANONICAL> CCOCCCN=C(N[NH3+])NCCS(=O)(=O)CC <RANDOMIZED> C(=NCCCOCC)(N[NH3+])NCCS(=O)(=O)CC
<SMILES> CC(C)C(C)(CC(=O)NCCc1ncon1)C(=O)[O-] <RANDOM_SMILES> C(=O)(NCCc1ncon1)CC(C(C)C)(C([O-])=O)C C(C(=O)NCCc1ncon1)C(C)(C(=O)[O-])C(C)C C(=O)([O-])C(C(C)C)(CC(=O)NCCc1ncon1)C <SELFIES> [C][C][Branch1][C][C][C][Branch1][C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][N][=C][O][N][=Ring1][Branch1][C][=Branch1...
<SMILES> COc1cccc(CNc2ccc(C#N)cc2Br)c1F <RANDOM_SMILES> c1(CNc2ccc(C#N)cc2Br)c(F)c(OC)ccc1 c1(C#N)ccc(c(c1)Br)NCc1cccc(OC)c1F C(#N)c1cc(c(NCc2cccc(OC)c2F)cc1)Br <SELFIES> [C][O][C][=C][C][=C][C][Branch1][S][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][Br][=C][Ring1][P][F] <BRICS> [16*]c1ccc(C#N...
<SMILES> CC1CC1C(Cc1ccc(Cl)cc1F)NN <RANDOM_SMILES> c1cc(cc(F)c1CC(NN)C1CC1C)Cl C1(C(C1)C)C(Cc1c(F)cc(cc1)Cl)NN NNC(C1C(C1)C)Cc1ccc(cc1F)Cl <SELFIES> [C][C][C][C][Ring1][Ring1][C][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][N][N] <BRICS> [8]CC([8])NN [16]c1ccc(Cl)cc1F [15]C1CC1C <SC...
<CANONICAL> O=C(CCn1cnc2sccc2c1=O)NC1CCC(C(=O)[O-])CC1 <RANDOMIZED> C(=O)(C1CCC(NC(CCn2c(=O)c3c(nc2)scc3)=O)CC1)[O-]
<SMILES> CCOC(=O)c1nc2ccccc2nc1N1CCCN(S(=O)(=O)c2ccccc2)CC1 <BRICS> [MASK] <ANSWER> [5]N1CCCN([5])CC1 [4]CC [3]O[3] [12]S(=O)(=O)c1ccccc1 [14]c1nc2ccccc2nc1[14] [1]C([6])=O
<SMILES> O=C(NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)N(Cc1cncs1)C(=O)[O-])OCc1cncs1 <BRICS> [MASK] <ANSWER> [1]C(=O)[O-] [3]O[3] [14]c1cncs1 [5]N[5] [4]C[8] [16]c1ccccc1 [5]N([5])[5] [4]C(C[8])CC(O)C([4])C[8] [1]C([1])=O
<SMILES> COc1cc(C2C(c3cccc(OC)c3OC)=C(O)C(=O)N2c2ccc(C(C)=O)cc2)ccc1OCC(C)C <SCAFFOLD> [MASK] <ANSWER> O=C1C=C(c2ccccc2)C(c2ccccc2)N1c1ccccc1
<SMILES> Cc1cc2[nH+]cc(-c3ccc(C#N)cc3)n2cc1-c1ccc(C(=O)N2CCC(C)(NC(=O)OC(C)(C)C)C(C)C2)cc1 <BRICS> [MASK] <ANSWER> [14]c1c[nH+]c2cc(C)c([16])cn12 [1]C([6])=O [16]c1ccc([16])cc1 [3]O[3] [4]C1(C)CCN([5])CC1C [5]N[5] [16]c1ccc(C#N)cc1 [1]C([1])=O [4]C(C)(C)C
<SMILES> c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc(-c4ccc5c(ccc6ccccc65)c4)c4cccc-3c24)cc1 <BRICS> [MASK] <ANSWER> [16]c1c2c(c([16])c3ccccc13)-c1ccc([16])c3cccc-2c13 [16]c1ccccc1 [16*]c1ccc2c(ccc3ccccc32)c1
<SMILES> CC1CCCC2(CSC(=[NH+]CCc3ccsc3)N2)C1 <RANDOM_SMILES> C12(CCCC(C2)C)CSC(=[NH+]CCc2ccsc2)N1 s1cc(cc1)CC[NH+]=C1SCC2(N1)CC(C)CCC2 C(Cc1cscc1)[NH+]=C1SCC2(CCCC(C)C2)N1 <SELFIES> [C][C][C][C][C][C][Branch2][Ring1][Ring1][C][S][C][=Branch1][O][=NH1+1][C][C][C][C][=C][S][C][=Ring1][Branch1][N][Ring1][=N][C][Ring2][R...
<SMILES> CCC(C)NC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C <SCAFFOLD> [MASK] <ANSWER> O=C(COc1ccccc1)NCc1ccccc1
<SMILES> CCc1nc(CNC(=O)CN2CCS(=O)(=O)CC2)cs1 <BRICS> [MASK] <ANSWER> [14]c1csc([14])n1 [5]N1CCS(=O)(=O)CC1 [5]N[5] [4]C[8] [8]CC [1]C(=O)C[4]
<CANONICAL> Clc1ccc(-c2nc(SCc3cn(Cc4ccccc4)nn3)n(Cc3cn(Cc4ccccc4)nn3)n2)cc1 <RANDOMIZED> n1nc(Cn2nc(nc2SCc2cn(nn2)Cc2ccccc2)-c2ccc(Cl)cc2)cn1Cc1ccccc1
<SMILES> COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2C)cc1 <SCAFFOLD> [MASK] <ANSWER> O=C(COc1ccccc1)Nc1ccccc1
<CANONICAL> CC1(C)CCC(O)(CNC(=O)C2([NH3+])CCOCC2)CC1 <RANDOMIZED> C1C(CCOC1)([NH3+])C(=O)NCC1(CCC(C)(CC1)C)O
<SMILES> CCCOc1nc(NN)nc(OC(C)(C)CC)n1 <BRICS> [MASK] <ANSWER> [14]c1nc([14])nc(NN)n1 [4]CCC [4]C(C)(C)CC [3]O[3]
<SMILES> COc1ccc2c(c1NC(=O)N(CCO)C1CCSCC1)CCC2 <BRICS> [MASK] <ANSWER> [4]CCO [5]N[5] [5]N([5])[5] [15]C1CCSCC1 [1]C([1])=O [16]c1ccc2c(c1[16])CCC2 [3]OC
<SMILES> Cc1ccc(N=NC2(C(N)=O)CCCc3cc4c(nc32)CCCC4)cc1 <RANDOM_SMILES> N(C1(C(N)=O)c2c(cc3CCCCc3n2)CCC1)=Nc1ccc(C)cc1 Cc1ccc(N=NC2(C(N)=O)CCCc3cc4CCCCc4nc32)cc1 c1(N=NC2(C(=O)N)c3nc4CCCCc4cc3CCC2)ccc(C)cc1 <SELFIES> [C][C][=C][C][=C][Branch2][Ring1][S][N][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][C][=C...
<CANONICAL> CCCCCC(=O)c1cc(O)c(O)c(O)c1 <RANDOMIZED> O=C(c1cc(O)c(O)c(c1)O)CCCCC
<CANONICAL> CC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1 <RANDOMIZED> n1(Cc2ccccc2)c(-c2ccc(cc2)Cl)nnc1SCC(=O)C
<SMILES> CC(C)c1ccc(NC(=O)N(Cc2cccn2Cc2ccc(Br)cc2)C2CCCCC2)cc1 <RANDOM_SMILES> c1ccc(CN(C(Nc2ccc(C(C)C)cc2)=O)C2CCCCC2)n1Cc1ccc(Br)cc1 c1c(ccc(C(C)C)c1)NC(N(C1CCCCC1)Cc1n(Cc2ccc(cc2)Br)ccc1)=O C1CCCC(N(Cc2cccn2Cc2ccc(cc2)Br)C(=O)Nc2ccc(cc2)C(C)C)C1 <SELFIES> [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][=Branc...
<SMILES> O=C(NCCc1ccc(Cl)cc1)C1CCN(c2ccccc2[N+](=O)[O-])CC1 <RANDOM_SMILES> c1cc(ccc1Cl)CCNC(=O)C1CCN(c2c(cccc2)[N+](=O)[O-])CC1 c1(ccc(Cl)cc1)CCNC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1 C(NCCc1ccc(cc1)Cl)(C1CCN(c2ccccc2[N+]([O-])=O)CC1)=O <SELFIES> [O][=C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1...
<CANONICAL> CC(C)c1nc(=O)cc(N)[nH]1 <RANDOMIZED> c1(C(C)C)[nH]c(cc(=O)n1)N
<CANONICAL> CCNC(NC(C)c1ccc(F)cc1F)=[NH+]CCCCSC <RANDOMIZED> c1c(F)c(C(NC(NCC)=[NH+]CCCCSC)C)ccc1F
<CANONICAL> Cc1cc(C2C3=CCC4C(=O)N(c5ccc(Cl)cc5)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)ccc1O <RANDOMIZED> C12C3CC4(Cl)C(Cl)(C(=O)N(C4=O)c4ccc(F)cc4)C(c4ccc(O)c(c4)C)C3=CCC1C(=O)N(c1ccc(Cl)cc1)C2=O
<SMILES> Oc1ccc(CCC[NH2+]Cc2ccco2)c(O)c1 <BRICS> [MASK] <ANSWER> [14]c1ccco1 [16]c1ccc(O)cc1O [4]CCC[8] [4]C[8] [5][NH2+][5]
<SMILES> O=C([O-])CC(Sc1nc2cc(C(F)(F)F)ccc2s1)C(=O)[O-] <RANDOM_SMILES> c1(C(F)(F)F)cc2nc(SC(CC([O-])=O)C(=O)[O-])sc2cc1 C(Sc1sc2ccc(cc2n1)C(F)(F)F)(CC(=O)[O-])C([O-])=O c12nc(sc2ccc(C(F)(F)F)c1)SC(CC([O-])=O)C([O-])=O <SELFIES> [O][=C][Branch1][C][O-1][C][C][Branch2][Ring1][=Branch2][S][C][=N][C][=C][C][Branch1][=B...
<SMILES> CC[NH+]1CCN(c2ccc(NC(=O)c3cccc4c3OC(C)C4C)cc2)CC1 <RANDOM_SMILES> [NH+]1(CC)CCN(CC1)c1ccc(cc1)NC(=O)c1cccc2c1OC(C)C2C C(c1cccc2C(C)C(C)Oc12)(Nc1ccc(N2CC[NH+](CC)CC2)cc1)=O c1c(ccc(N2CC[NH+](CC2)CC)c1)NC(=O)c1cccc2C(C)C(C)Oc21 <SELFIES> [C][C][NH1+1][C][C][N][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Rin...
<SMILES> Cc1ccc(Cl)cc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(CC[NH+]2CC(CF)C2)cc1 <RANDOM_SMILES> FCC1C[NH+](C1)CCc1ccc(Oc2c3ccc(O)cc3sc2C(c2cc(Cl)ccc2C)=O)cc1 c1c(CC[NH+]2CC(CF)C2)ccc(Oc2c(sc3c2ccc(c3)O)C(=O)c2c(C)ccc(Cl)c2)c1 c1(c2c(sc1C(=O)c1c(ccc(c1)Cl)C)cc(O)cc2)Oc1ccc(CC[NH+]2CC(C2)CF)cc1 <SELFIES> [C][C][=C][C][=C][Bran...
<SMILES> COC1CCCC1C1(CO)CCCO1 <BRICS> [MASK] <ANSWER> [8]CO [15]C1CCCC1[15] [3]OC [13]C1([13])CCCO1
<CANONICAL> CC1CC[NH+]2C(c3ccc(C(N)=[NH2+])cc3)C3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)C3C12 <RANDOMIZED> c1(cc2c(cc1)OCO2)CN1C(C2C(C1=O)C([NH+]1CCC(C)C21)c1ccc(C(N)=[NH2+])cc1)=O
<SMILES> CC(Cn1nnnc1C[NH3+])c1ccccc1 <BRICS> [MASK] <ANSWER> [16]c1ccccc1 [9]n1nnnc1[14] [8]CC([8])C [8]C[NH3+]
<CANONICAL> COc1cc(Nc2nc3c(s2)CCCC3)ccc1-c1[nH]c(C)c[nH+]1 <RANDOMIZED> c1cc(cc(c1-c1[nH+]cc([nH]1)C)OC)Nc1nc2c(s1)CCCC2
<SMILES> CCCc1ncn(Cc2ccccc2)c1N <SCAFFOLD> [MASK] <ANSWER> c1ccc(Cn2ccnc2)cc1
<SMILES> C=CC=CC=C(C)CCNc1ccc(Cc2cnc3[nH]cccc2-3)cn1 <RANDOM_SMILES> C(c1cnc2-c1ccc[nH]2)c1ccc(nc1)NCCC(C)=CC=CC=C n1c(NCCC(=CC=CC=C)C)ccc(c1)Cc1cnc2-c1ccc[nH]2 C(c1cnc(cc1)NCCC(C)=CC=CC=C)c1cnc2-c1ccc[nH]2 <SELFIES> [C][=C][C][=C][C][=C][Branch1][C][C][C][C][N][C][=C][C][=C][Branch1][#C][C][C][=C][N][=C][NH1][C][=C...
<SMILES> C1=CC(c2ccccc2)OC1c1ccccc1 <SCAFFOLD> [MASK] <ANSWER> C1=CC(c2ccccc2)OC1c1ccccc1
<SMILES> O=C(OCc1cccc(Cl)c1)C(C(=O)OCc1cccc(Cl)c1)=c1ccc(=C(C(=O)OCc2cccc(Cl)c2)C(=O)OCc2cccc(Cl)c2)cc1 <BRICS> [MASK] <ANSWER> [16]c1cccc(Cl)c1 [1]C(=O)C(C([1])=O)=c1ccc(=C(C([1])=O)C([1])=O)cc1 [3]O[3] [4]C[8*]
<SMILES> CC[NH+](C)C(C)Cc1ccc(OCc2ccc(Cl)cc2)cc1 <RANDOM_SMILES> c1(ccc(CC([NH+](CC)C)C)cc1)OCc1ccc(Cl)cc1 c1cc(ccc1OCc1ccc(cc1)Cl)CC(C)[NH+](C)CC c1c(ccc(COc2ccc(CC([NH+](C)CC)C)cc2)c1)Cl <SELFIES> [C][C][NH1+1][Branch1][C][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C...
<SMILES> Cc1ccc(NC(=O)c2cccc(Nc3nccs3)c2)cc1C <RANDOM_SMILES> c1ccc(cc1Nc1sccn1)C(=O)Nc1ccc(C)c(C)c1 c1(c(ccc(c1)NC(c1cc(Nc2sccn2)ccc1)=O)C)C s1ccnc1Nc1cccc(c1)C(=O)Nc1ccc(C)c(C)c1 <SELFIES> [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring...
<CANONICAL> CC([NH2+]CC(=O)N(C)Cc1nc2ccccc2s1)c1ccccc1 <RANDOMIZED> [NH2+](C(C)c1ccccc1)CC(N(C)Cc1sc2c(cccc2)n1)=O
<CANONICAL> COCC([NH3+])C(=O)N1CCC(NC(=O)OC)C1 <RANDOMIZED> O(C)CC([NH3+])C(=O)N1CCC(NC(=O)OC)C1

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