text stringlengths 37 3.91k |
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<SMILES>
Cc1ccc(CCNC(=O)C=C2Sc3ccccc3N(Cc3ccc(C)cc3)C2=O)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C=C1Sc2ccccc2N(Cc2ccccc2)C1=O)NCCc1ccccc1
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<SMILES>
CCC(C)C(=O)OC1CC(C)CC2C=CC(C(C)C)C(CCCC3CC(O)CC(=O)O3)C21
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CCCC(CCCC2CC=CC3CCCCC32)O1
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<SMILES>
CC(C)Nc1[nH+]ccc(N2CCCC(NC(=O)OC(C)(C)C)C2)c1N
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc(N2CCCCC2)cc[nH+]1
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<SMILES>
O=C(NCC[NH+]1CC2c3ccccc3C(O)C2C1)c1ccc(F)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCC[NH+]1CC2Cc3ccccc3C2C1)c1ccccc1
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<SMILES>
C=C(C)C(=O)OCCCN[SiH3]
<RANDOM_SMILES>
C(C(=O)OCCCN[SiH3])(C)=C CC(=C)C(=O)OCCCN[SiH3] [SiH3]NCCCOC(C(=C)C)=O
<SELFIES>
[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][N][SiH3]
<BRICS>
[4*]CCCN[SiH3] [3*]O[3*] [1*]C(=O)C(=C)C
<SCAFFOLD>
<TAGS>
|
<SMILES>
CC1(C)CNCCN(CC[NH+]2CCCC2)S1(=O)=O
<RANDOM_SMILES>
C1CC[NH+](CCN2CCNCC(C)(S2(=O)=O)C)C1 CC1(CNCCN(S1(=O)=O)CC[NH+]1CCCC1)C O=S1(=O)C(C)(C)CNCCN1CC[NH+]1CCCC1
<SELFIES>
[C][C][Branch1][C][C][C][N][C][C][N][Branch1][#Branch2][C][C][NH1+1][C][C][C][C][Ring1][Branch1][S][Ring1][#C][=Branch1][C][=O][=O]
<BRICS>... |
<SMILES>
O=C(Nc1cc(-c2cn3nc(-c4cccnc4C(F)(F)F)ccc3[nH+]2)ccc1Cl)N1CCCC1
<RANDOM_SMILES>
FC(c1ncccc1-c1nn2cc([nH+]c2cc1)-c1cc(c(Cl)cc1)NC(=O)N1CCCC1)(F)F c1(nn2c(cc1)[nH+]c(c2)-c1ccc(c(c1)NC(=O)N1CCCC1)Cl)-c1cccnc1C(F)(F)F C(N1CCCC1)(Nc1c(Cl)ccc(c1)-c1[nH+]c2ccc(-c3cccnc3C(F)(F)F)nn2c1)=O
<SELFIES>
[O][=C][Branch2][R... |
<SMILES>
CC[NH2+]C(Cc1c(Br)c(CC)nn1C)c1ccccc1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CCc2ccn[nH]2)cc1
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<SMILES>
COc1cc(C[NH2+]Cc2nc3ccccc3n2C)ccn1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2[nH]c(C[NH2+]Cc3ccncc3)nc2c1
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<SMILES>
CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COC(=O)c1ccncc1
<RANDOM_SMILES>
O=C(c1c(scc1-c1c(Cl)cccc1)NC(=O)COC(c1ccncc1)=O)OCC c1(NC(=O)COC(c2ccncc2)=O)scc(c1C(OCC)=O)-c1c(Cl)cccc1 c1ccc(c(c1)-c1csc(c1C(=O)OCC)NC(COC(=O)c1ccncc1)=O)Cl
<SELFIES>
[C][C][O][C][=Branch1][C][=O][C][C][Branch1][#Branch2][C][=C][C][=C][C][... |
<CANONICAL>
CCCCCC(C)(O)CCCC(C)CCCC(C)CCC1=CCC(C)C(C)C1O
<RANDOMIZED>
CCCCCC(CCCC(CCCC(CCC1=CCC(C)C(C)C1O)C)C)(C)O
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<CANONICAL>
CC1(CNS(=O)(=O)c2ccc(CBr)cc2)CCC1
<RANDOMIZED>
c1cc(S(=O)(NCC2(C)CCC2)=O)ccc1CBr
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<CANONICAL>
CC(C)C1C(=O)NCC[NH+]1CC(=O)Nc1cccc(I)c1
<RANDOMIZED>
C(C[NH+]1CCNC(=O)C1C(C)C)(Nc1cc(I)ccc1)=O
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<CANONICAL>
CC1CCN(C(=O)c2ccccc2Cl)C1
<RANDOMIZED>
c1cccc(c1C(N1CC(CC1)C)=O)Cl
|
<CANONICAL>
C[NH2+]C1CCCC1CC[NH+](C)C1CCC1
<RANDOMIZED>
C1([NH2+]C)C(CCC1)CC[NH+](C)C1CCC1
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<CANONICAL>
CCc1ccc(C(=O)N2CCCC(CNC(=O)Nc3cccc(F)c3)C2)o1
<RANDOMIZED>
c1(ccc(CC)o1)C(N1CC(CCC1)CNC(=O)Nc1cccc(c1)F)=O
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<CANONICAL>
CCC([NH3+])Cc1ccc(N2CCSC(C)(C)C2)cc1Cl
<RANDOMIZED>
c1c(c(CC(CC)[NH3+])ccc1N1CCSC(C)(C)C1)Cl
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<SMILES>
CCCCC(CCC)NC(=O)Nc1cccc(C(=O)[O-])c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
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<CANONICAL>
CC(=CC=C(C)c1ccc(P)cc1)c1ccc(P)cc1
<RANDOMIZED>
C(=CC=C(C)c1ccc(cc1)P)(c1ccc(P)cc1)C
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<SMILES>
Cc1sc2nc(Cc3noc(CCC4CCCCO4)n3)[nH]c(=O)c2c1C
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1[nH]c(Cc2noc(CCC3CCCCO3)n2)nc2sccc12
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<SMILES>
COc1cccc(NC(=O)C2=Cc3ccccc3OC2)c1
<RANDOM_SMILES>
O1c2ccccc2C=C(C(=O)Nc2cc(ccc2)OC)C1 C(Nc1cc(OC)ccc1)(=O)C1=Cc2c(OC1)cccc2 COc1cc(ccc1)NC(=O)C1COc2c(cccc2)C=1
<SELFIES>
[C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][... |
<CANONICAL>
CC(=O)c1cccc(OCC(=O)Nc2ccc(N3CCOCC3)cc2C)c1
<RANDOMIZED>
O1CCN(CC1)c1cc(C)c(cc1)NC(=O)COc1cc(C(C)=O)ccc1
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<CANONICAL>
c1ccc(-c2ccc3cc(-c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)c4ccc(-c5ccccn5)nc4c3n2)nc1
<RANDOMIZED>
c1cccc2c1oc1ccc(-c3ccc(-c4cc5ccc(-c6ccccn6)nc5c5c4ccc(-c4ccccn4)n5)cc3)cc12
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<CANONICAL>
CCCCCCCCCCCCCCCCCCCCCCCCCC(CC)CCCCCCCCCCC
<RANDOMIZED>
C(CCCCCCCC)CCCCCCCCCCCCCCCCC(CCCCCCCCCCC)CC
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<SMILES>
COc1ccc(N)c(NC2(CO)CC2)c1
<BRICS>
[MASK]
<ANSWER>
[8*]CO [4*]C1([15*])CC1 [16*]c1ccc(N)c([16*])c1 [5*]N[5*] [3*]OC
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<SMILES>
CN(CC#CC[NH+]1CCCC1)C(=O)CCCCC[NH2+]Cc1ccccc1
<BRICS>
[MASK]
<ANSWER>
[4*]CC#CC[4*] [4*]C[8*] [16*]c1ccccc1 [5*][NH2+][5*] [5*]N([5*])C [1*]C(=O)CCCCC[4*] [5*][NH+]1CCCC1
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<SMILES>
Cc1cc2occ(CC(=O)OC(C)C(=O)NCc3ccc4c(c3)OCO4)c2cc1C
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COC(=O)Cc1coc2ccccc12)NCc1ccc2c(c1)OCO2
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<SMILES>
C=C(C)C(=C(C)O)c1cc2cc(C(=O)[O-])c(=O)n(Cc3ncccc3OC)c2cc1OC
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1ccc2ccccc2n1Cc1ccccn1
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<SMILES>
COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2cccc(S(N)(=O)=O)c2)c1
<RANDOM_SMILES>
O(c1ccc(OC)c(c1)-n1c(nnn1)SCC(Nc1cc(S(N)(=O)=O)ccc1)=O)C n1(nnnc1SCC(Nc1cccc(c1)S(=O)(=O)N)=O)-c1cc(ccc1OC)OC n1(c(nnn1)SCC(=O)Nc1cccc(S(=O)(=O)N)c1)-c1cc(OC)ccc1OC
<SELFIES>
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][P]... |
<SMILES>
Cc1cc(C(=O)Nc2cccc(F)c2)ccc1NC(=O)C1CCCN1C(=O)C1CC[NH+](CC(=O)Nc2ccc(Cl)c(C(=O)NC3CCCC3)c2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C[NH+]1CCC(C(=O)N2CCCC2C(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)CC1)Nc1cccc(C(=O)NC2CCCC2)c1
|
<CANONICAL>
Cc1noc(C)c1C(=O)N1CCC([NH+]2CCN(c3ncccc3C(F)(F)F)CC2)CC1
<RANDOMIZED>
c1(onc(c1C(=O)N1CCC(CC1)[NH+]1CCN(c2ncccc2C(F)(F)F)CC1)C)C
|
<SMILES>
CCOP(=O)(OCC)C(C)(CC(c1ccccc1)C(C)C)N[O-]
<BRICS>
[MASK]
<ANSWER>
[4*]CC [16*]c1ccccc1 [3*]OP(=O)(O[3*])C(C)(CC([8*])C(C)C)N[O-]
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<SMILES>
CSc1ccc(C(=O)Nc2nnc(SCc3ccc(C)cc3)s2)cc1[N+](=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[11*]S[11*] [11*]SC [16*]c1ccc([16*])c([N+](=O)[O-])c1 [5*]N[5*] [14*]c1nnc([14*])s1 [4*]C[8*] [16*]c1ccc(C)cc1 [1*]C([6*])=O
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<SMILES>
C[NH+](C)CCCS(=O)(=O)c1ccc(F)cc1N
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
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<SMILES>
COc1cccc(C2CCCN2C(=O)Cc2c(C)[nH]c3ccccc23)c1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C[8*] [16*]c1cccc([16*])c1 [5*]N1CCCC1[13*] [16*]c1c(C)[nH]c2ccccc12 [3*]OC
|
<SMILES>
COC(=O)c1ccnc(-c2nccn2Cc2ccc(C[NH+]3CCC(N(CCc4ccccc4)C(=O)OC(C)(C)C)CC3)cc2OC)c1
<BRICS>
[MASK]
<ANSWER>
[9*]n1ccnc1[14*] [16*]c1ccc([16*])c([16*])c1 [4*]CC[8*] [5*][NH+]1CCC([15*])CC1 [1*]C([6*])=O [3*]O[3*] [8*]C[8*] [14*]c1cc([16*])ccn1 [16*]c1ccccc1 [4*]C[8*]
|
<SMILES>
COc1c(N)cccc1C(=O)NC(C)c1cn[nH]c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1cn[nH]c1)c1ccccc1
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<SMILES>
Nc1cnc(C(=O)Nc2cccc(I)c2)cn1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)c1cnccn1
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<SMILES>
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1
<BRICS>
[MASK]
<ANSWER>
[12*]S(=O)(=O)c1ccc(C#N)cc1 [5*]N[5*] [5*]N1CCC([15*])CC1 [16*]c1ccc(Cl)c(Cl)c1 [1*]C([6*])=O
|
<SMILES>
CC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)c1cccc(C=NO)n1
<RANDOM_SMILES>
CC(OC(=O)CN(C(=O)OC(C)(C)C)c1cccc(n1)C=NO)(C)C CC(OC(=O)N(c1cccc(C=NO)n1)CC(OC(C)(C)C)=O)(C)C C(c1cccc(n1)N(CC(=O)OC(C)(C)C)C(OC(C)(C)C)=O)=NO
<SELFIES>
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][Branch1][=C][C][=Branch1][... |
<SMILES>
CC=C(C)C1OCC(CC)=C1C
<BRICS>
[MASK]
<ANSWER>
[7*]CC [13*]C1OCC(CC)=C1C [7*]C([8*])C
|
<CANONICAL>
C=C(C)CN(CC)c1ccc(CO)cc1Br
<RANDOMIZED>
C(=C)(CN(c1c(cc(cc1)CO)Br)CC)C
|
<SMILES>
NC(=[NH+]O)c1c(F)cccc1N1CC[NH+]2CCCC2C1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(N2CC[NH+]3CCCC3C2)cc1
|
<CANONICAL>
CCCC(Oc1cccc(C(N)=[NH2+])c1)C(=O)Nc1ccc(-n2c(O)ccc2O)c(Cl)c1
<RANDOMIZED>
c1cc(c(Cl)cc1NC(C(CCC)Oc1cc(C(=[NH2+])N)ccc1)=O)-n1c(O)ccc1O
|
<SMILES>
O=C(NC(c1ccc(C(F)(F)F)cc1)c1ncccc1F)c1ccc2cccnc2c1
<RANDOM_SMILES>
c1cnc(C(c2ccc(cc2)C(F)(F)F)NC(c2ccc3c(c2)nccc3)=O)c(F)c1 O=C(c1cc2ncccc2cc1)NC(c1ccc(C(F)(F)F)cc1)c1ncccc1F c1nc2c(cc1)ccc(c2)C(=O)NC(c1ncccc1F)c1ccc(C(F)(F)F)cc1
<SELFIES>
[O][=C][Branch2][Ring1][P][N][C][Branch2][Ring1][Ring1][C][=C][C][=C... |
<SMILES>
CN1CCC(Oc2cccc3c2CCC3[NH3+])C1=O
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCN(C)C1=O [3*]O[3*] [16*]c1cccc2c1CCC2[NH3+]
|
<SMILES>
C1=CC(c2nc3c4c(c5ccccc5c3n2-c2ccc(-c3ccc(C5NC(c6ccccc6)=[NH+]C(c6ccccc6)N5)cc3)cc2)NCC=C4)N=C1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [13*]C1NC(c2ccccc2)=[NH+]C([13*])N1 [16*]c1ccccc1 [13*]C1C=CC=N1 [9*]n1c([14*])nc2c3c(c4ccccc4c21)NCC=C3
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<SMILES>
COC(=O)CN(CC(=O)OC)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)c(NC(C)=O)c1
<RANDOM_SMILES>
[N+](c1ccc(N=Nc2c(NC(=O)C)cc(N(CC(=O)OC)CC(=O)OC)cc2)cc1)(=O)[O-] O=C(CN(CC(=O)OC)c1ccc(N=Nc2ccc(cc2)[N+]([O-])=O)c(NC(=O)C)c1)OC C(OC)(CN(c1cc(NC(C)=O)c(cc1)N=Nc1ccc([N+]([O-])=O)cc1)CC(OC)=O)=O
<SELFIES>
[C][O][C][=Branch1][C]... |
<SMILES>
CC(OCC1(c2ccccc2)CCC2(COCc3ccccc3)C[NH+]1CC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1C[NH+]2CC(COCc3ccccc3)(CCC2(COCc2ccccc2)c2ccccc2)N1
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<SMILES>
Oc1cnccc1CCCOc1cccnc1Oc1cccc(Br)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccncc1O [4*]CCC[8*] [3*]O[3*] [14*]c1ncccc1[16*] [16*]c1cccc(Br)c1
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<SMILES>
CN1CS(=O)c2cc(CCC[NH+]3CCOCC3)ccc21
<RANDOM_SMILES>
c12c(N(CS2=O)C)ccc(CCC[NH+]2CCOCC2)c1 [NH+]1(CCCc2ccc3c(S(CN3C)=O)c2)CCOCC1 c12cc(CCC[NH+]3CCOCC3)ccc2N(CS1=O)C
<SELFIES>
[C][N][C][S][=Branch1][C][=O][C][=C][C][Branch1][N][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1... |
<SMILES>
CC(CC(F)(F)F)Nc1cc(Cl)nc2ncnn12
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [4*]C(C)CC(F)(F)F [14*]c1cc(Cl)nc2ncnn12
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<SMILES>
CCCS(=O)(=O)CCOc1ccc(C(C)=O)cc1C
<RANDOM_SMILES>
O=C(C)c1cc(c(cc1)OCCS(CCC)(=O)=O)C C(=O)(c1ccc(OCCS(=O)(=O)CCC)c(c1)C)C O=C(C)c1ccc(OCCS(=O)(CCC)=O)c(C)c1
<SELFIES>
[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C]
<BR... |
<SMILES>
CC(=O)NCCC=C1c2ccccc2CCc2ccccc21
<BRICS>
[MASK]
<ANSWER>
[7*]C1c2ccccc2CCc2ccccc21 [5*]N[5*] [1*]C(C)=O [4*]CCC[7*]
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<SMILES>
CC(C)(C)OC(=O)NOC(CC[NH3+])C1CCCCCC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCCCCC1
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<SMILES>
O=C([O-])C(=CO)Cc1c[nH]c2ccccc12
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2[nH]ccc2c1
|
<SMILES>
CNC(=O)C(C[NH3+])Cc1cccc2ccccc12
<BRICS>
[MASK]
<ANSWER>
[5*]NC [16*]c1cccc2ccccc12 [1*]C(=O)C(C[8*])C[NH3+]
|
<CANONICAL>
COc1ccc(CC2C=C(c3ccccc3)CC[NH+]2CCCC2(c3ccc(F)cc3)OCCO2)cc1
<RANDOMIZED>
c1cccc(c1)C1=CC(Cc2ccc(OC)cc2)[NH+](CC1)CCCC1(c2ccc(cc2)F)OCCO1
|
<SMILES>
CCC(C)C([NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([NH3+])C(C)CC [16*]c1ccc(O)cc1 [5*]N[5*] [1*]C(=O)C([4*])C[8*] [1*]C(=O)C([4*])CCCC[NH3+] [4*]C(CC(N)=O)C(=O)[O-]
|
<CANONICAL>
COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)cc([N+](=O)[O-])c2OCC(=O)N2CCOCC2)cc1C(C)C
<RANDOMIZED>
c1(=O)c2ccccc2nc(-c2cc(C(C)C)c(OC)cc2C)n1N=Cc1cc(cc(c1OCC(N1CCOCC1)=O)[N+]([O-])=O)Cl
|
<CANONICAL>
Cc1cccc(C([NH3+])c2cccc3c2OCC3)c1I
<RANDOMIZED>
O1c2c(C(c3c(I)c(ccc3)C)[NH3+])cccc2CC1
|
<SMILES>
CCn1ncc(OC)c1C(C)CC[NH2+]C(C)(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
c1cn[nH]c1
|
<SMILES>
CS(=O)(=O)NCc1cc(OC(F)(F)F)ccc1-c1cn(CCC([NH3+])c2cc(F)c(-c3cn(CCC[NH3+])c4ccc(CN5CC[NH+](Cc6ccccc6Cl)CC5)cc34)c(C(N)=O)c2)c2ccc(CN3CC[NH+](Cc4ccccc4Cl)CC3)cc12
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C[NH+]2CCN(Cc3ccc4[nH]cc(-c5ccc(CCCn6cc(-c7ccccc7)c7cc(CN8CC[NH+](Cc9ccccc9)CC8)ccc76)cc5)c4c3)CC2)cc1
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<SMILES>
CCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(OCCF)c(F)c4)c(F)c3)cc2)OC1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [3*]O[3*] [4*]CCF [16*]c1cc(F)c([16*])c(F)c1 [8*]CCC [16*]c1ccc([16*])c(F)c1 [13*]C1CCC([15*])CO1
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<SMILES>
Nc1cc(I)ccc1NCCc1ccco1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(NCCc2ccco2)cc1
|
<SMILES>
COCC1OC2OC3C(COC)OC(OC4C(COC)OC(OC5C(COC)OC(OC6C(COC)OC(OC7C(COC)OC(OC8C(COC)OC(OC1C(O)C2OC)C(OC)C8O)C(OC)C7O)C(OC)C6O)C(OC)C5O)C(OC)C4O)C(OC)C3O
<RANDOM_SMILES>
COC1C2OC3C(COC)OC(C(OC)C3O)OC3C(C(C(OC3COC)OC3C(O)C(C(OC3COC)OC3C(OC(C(C3O)OC)OC3C(COC)OC(C(C3O)OC)OC3C(COC)OC(OC(C1O)C(COC)O2)C(OC)C3O)COC)OC)OC)O... |
<CANONICAL>
CC(=O)NCCN(C(=O)c1c[nH]c(C(=O)N2CCCC2)c1)C(C)C(=O)[O-]
<RANDOMIZED>
N1(CCCC1)C(=O)c1[nH]cc(C(=O)N(CCNC(=O)C)C(C([O-])=O)C)c1
|
<CANONICAL>
CC1(C)CC(=O)c2ccn(Cc3ccsc3)c2C1
<RANDOMIZED>
C1C(=O)c2ccn(c2CC1(C)C)Cc1ccsc1
|
<CANONICAL>
COc1ccc(P(=S)(OC)SC(O)c2cc(OC)ccc2OC)cc1
<RANDOMIZED>
c1c(ccc(P(OC)(SC(c2c(ccc(OC)c2)OC)O)=S)c1)OC
|
<SMILES>
COc1cccc(C=C2SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)c1OC
<RANDOM_SMILES>
c1cc(c(C)c(C)c1)NC(CN1C(SC(=Cc2c(OC)c(ccc2)OC)C1=O)=O)=O c1(cccc(OC)c1OC)C=C1C(=O)N(C(S1)=O)CC(=O)Nc1c(c(ccc1)C)C O=C1N(CC(Nc2cccc(c2C)C)=O)C(SC1=Cc1cccc(c1OC)OC)=O
<SELFIES>
[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][S][C][=Branc... |
<SMILES>
CC(O)C1CCCN(C(=O)C(=O)Nc2cccc3ccccc23)C1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1cccc2ccccc12)C(=O)N1CCCCC1
|
<CANONICAL>
CCC(=O)NC1N=C(c2ccccc2)c2ccccc2-n2ccnc21
<RANDOMIZED>
c12C(NC(CC)=O)N=C(c3ccccc3)c3c(cccc3)-n1ccn2
|
<SMILES>
Cc1cccc(C(=O)NCCOCC(=O)[O-])n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccncc1
|
<SMILES>
Cc1ccccc1OCC(C)NC(=S)Nc1ccc2c(c1)OCCO2
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [5*]NC(=S)N[5*] [16*]c1ccc2c(c1)OCCO2 [4*]CC([4*])C [16*]c1ccccc1C
|
<SMILES>
COc1cc(C(C)=O)ccc1OCCCC[NH+]1CCN(c2noc3ccccc23)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(OCCCC[NH+]2CCN(c3noc4ccccc34)CC2)cc1
|
<SMILES>
CCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1
<BRICS>
[MASK]
<ANSWER>
[4*]CC [3*]O[3*] [5*]NC(=S)N[5*] [16*]c1ccc([16*])cc1 [16*]c1ccc(Br)cc1 [1*]C([6*])=O
|
<SMILES>
CCCOc1c(C[NH2+]CCc2ccccc2F)cc(Cl)cc1OC
<BRICS>
[MASK]
<ANSWER>
[4*]CC[8*] [3*]O[3*] [16*]c1cc(Cl)cc([16*])c1[16*] [4*]CCC [4*]C[8*] [5*][NH2+][5*] [16*]c1ccccc1F [3*]OC
|
<SMILES>
O=C(NCCc1ccc(Cl)s1)NC1(C(=O)[O-])CCC1
<RANDOM_SMILES>
c1(Cl)ccc(CCNC(NC2(C([O-])=O)CCC2)=O)s1 C1(NC(=O)NCCc2sc(Cl)cc2)(CCC1)C([O-])=O C(NCCc1ccc(Cl)s1)(NC1(CCC1)C(=O)[O-])=O
<SELFIES>
[O][=C][Branch1][=C][N][C][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][N][C][Branch1][=Branch1][C][=Branch1][C][=O]... |
<SMILES>
CC(=O)Oc1ccccc1C(=O)SCC(CO[N+](=O)[O-])O[N+](=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [6*]C(=O)S[11*] [1*]C(C)=O [3*]O[3*] [3*]O[N+](=O)[O-] [4*]CC([4*])C[4*]
|
<SMILES>
Cc1ccc2c(c1)c1c(n2CCc2c[nH]c(C)cc2=O)CCN(C(=O)OC(C)(C)C)C1
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1cc[nH]cc1CCn1c2c(c3ccccc31)CNCC2
|
<SMILES>
COc1ccc2c3c1OC1C(N(C)C(=O)C#Cc4ccccc4)CCC4C(C2)[NH+](CC(C)=O)CCC341
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C#Cc1ccccc1 [5*]N([5*])C [4*]CC(C)=O [5*][NH+]1CCC23c4c5ccc([16*])c4OC2C([15*])CCC3C1C5 [3*]OC
|
<CANONICAL>
CC(C)N(Cc1ccccc1)c1cnnc(Nc2ccc(F)cc2)n1
<RANDOMIZED>
CC(N(c1nc(Nc2ccc(cc2)F)nnc1)Cc1ccccc1)C
|
<SMILES>
CC(C)(Cc1ccccc1)NC(=O)CN(c1ccc(F)cc1F)S(C)(=O)=O
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(F)cc1F [5*]N[5*] [16*]c1ccccc1 [4*]C(C)(C)C[8*] [5*]N([5*])[5*] [1*]C(=O)C[4*] [12*]S(C)(=O)=O
|
<CANONICAL>
CC(C)c1c(NC(=O)NC2C3CCOC3C23CCC3)cnn1-c1ccccc1
<RANDOMIZED>
c1ccc(-n2ncc(NC(=O)NC3C4(C5OCCC35)CCC4)c2C(C)C)cc1
|
<CANONICAL>
CN(CC(=O)[O-])C(=O)C(C#N)=Cc1ccccc1
<RANDOMIZED>
C(C(C(=O)N(C)CC([O-])=O)=Cc1ccccc1)#N
|
<CANONICAL>
O=C(Nc1ccccc1OCCC[NH+]1CCOCC1)NC12CC3CC(CC(C3)C1)C2
<RANDOMIZED>
c1ccc(NC(=O)NC23CC4CC(C3)CC(C2)C4)c(OCCC[NH+]2CCOCC2)c1
|
<SMILES>
CC(=O)N(C)c1ncccc1C(=O)c1cc(Cl)cc(Cl)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1ccccc1)c1cccnc1
|
<SMILES>
C[NH2+]CCCc1sc(-c2cc[nH]c2)nc1C
<RANDOM_SMILES>
c1c[nH]cc1-c1sc(CCC[NH2+]C)c(n1)C [nH]1ccc(c1)-c1sc(c(C)n1)CCC[NH2+]C C(Cc1sc(nc1C)-c1c[nH]cc1)C[NH2+]C
<SELFIES>
[C][NH2+1][C][C][C][C][S][C][Branch1][Branch2][C][C][=C][NH1][C][=Ring1][Branch1][=N][C][=Ring1][#Branch2][C]
<BRICS>
[4*]CCC[8*] [14*]c1nc(C)c([... |
<SMILES>
CC(C)(C)OC(=O)c1ccn(CC(=O)[O-])n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cn[nH]c1
|
<SMILES>
CC(=O)Nc1ccc(SCC(Cc2ccccc2)N2CCC([NH3+])CCC2=O)cc1
<BRICS>
[MASK]
<ANSWER>
[10*]N1CCC([NH3+])CCC1=O [11*]S[11*] [16*]c1ccc([16*])cc1 [1*]C(C)=O [5*]N[5*] [16*]c1ccccc1 [4*]CC([8*])C[8*]
|
<SMILES>
C[NH+]1CCC(NC(=O)C2(c3ccc(S(C)(=O)=O)cc3)CCC2)C1
<RANDOM_SMILES>
C1(c2ccc(cc2)S(=O)(C)=O)(C(NC2C[NH+](C)CC2)=O)CCC1 c1c(C2(CCC2)C(NC2C[NH+](C)CC2)=O)ccc(c1)S(=O)(C)=O C1(c2ccc(S(C)(=O)=O)cc2)(C(NC2CC[NH+](C2)C)=O)CCC1
<SELFIES>
[C][NH1+1][C][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][Branch2][Ring1]... |
<SMILES>
CC(CC(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)c1ccc(F)cc1
<RANDOM_SMILES>
C(C(N1CCN(CC1)c1c(c(n(-c2ccccc2)nc1)=O)Cl)=O)C(C)c1ccc(cc1)F Fc1ccc(cc1)C(C)CC(=O)N1CCN(c2c(c(n(nc2)-c2ccccc2)=O)Cl)CC1 C1CN(c2cnn(c(=O)c2Cl)-c2ccccc2)CCN1C(=O)CC(C)c1ccc(F)cc1
<SELFIES>
[C][C][Branch2][Ring2][Branch2][C][C][=Branch1][... |
<SMILES>
CC1CCCC1NC(=O)CC1([NH3+])CC1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C[8*] [5*]N[5*] [15*]C1CCCC1C [15*]C1([NH3+])CC1
|
<SMILES>
COC(=O)C=CC=CC(OC(C=CC=CC(=O)OC)c1ccccc1)c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(COCc2ccccc2)cc1
|
<SMILES>
CC1CC(O)C(N=[N+]=[N-])CC1C
<RANDOM_SMILES>
CC1CC(O)C(N=[N+]=[N-])CC1C C1C(C(O)CC(C)C1C)N=[N+]=[N-] CC1CC(N=[N+]=[N-])C(O)CC1C
<SELFIES>
[C][C][C][C][Branch1][C][O][C][Branch1][Ring2][N][=N+1][=N-1][C][C][Ring1][#Branch2][C]
<BRICS>
CC1CC(O)C(N=[N+]=[N-])CC1C
<SCAFFOLD>
C1CCCCC1
<TAGS>
ring
|
<SMILES>
COc1ccccc1C([O-])=C1C(=O)C(=O)N(c2ccc(F)cc2F)C1c1ccc(C)o1
<RANDOM_SMILES>
Fc1c(N2C(C(=O)C(=C([O-])c3c(OC)cccc3)C2c2ccc(C)o2)=O)ccc(c1)F c1c(C2N(c3c(F)cc(F)cc3)C(=O)C(=O)C2=C(c2ccccc2OC)[O-])oc(c1)C c1c(F)cc(c(N2C(C(C(C2=O)=O)=C([O-])c2ccccc2OC)c2oc(C)cc2)c1)F
<SELFIES>
[C][O][C][=C][C][=C][C][=C][Ring1][=Br... |
<SMILES>
Cc1ccc(C(=O)Nc2ccc(C(=O)[O-])c(F)c2)o1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccc(C)o1 [5*]N[5*] [16*]c1ccc([16*])c(F)c1 [1*]C([6*])=O [6*]C(=O)[O-]
|
<SMILES>
CC(C)(C)c1ccc(CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2Cc2ccccc2)cc1
<BRICS>
[MASK]
<ANSWER>
[11*]S[11*] [8*]C(C)(C)C [16*]c1ccc([16*])cc1 [9*]n1c([14*])nnc1[14*] [8*]C[8*] [4*]C[8*] [16*]c1ccccc1
|
<SMILES>
Fc1ccc(C(Nc2ccc(Cl)nc2)C2CC2)cc1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [16*]c1ccc(F)cc1 [5*]N[5*] [4*]C([8*])[8*] [16*]c1ccc(Cl)nc1
|
<SMILES>
COC(=O)Cc1ccc(OCC(O)c2ccc(C)cc2)cc1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C[8*] [16*]c1ccc([16*])cc1 [3*]O[3*] [4*]CC([8*])O [16*]c1ccc(C)cc1 [3*]OC
|
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