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<SMILES>
Cc1noc(C)c1C(C)[NH2+]CC(O)c1cccs1
<SCAFFOLD>
[MASK]
<ANSWER>
c1csc(CC[NH2+]Cc2cnoc2)c1
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<SMILES>
O=C(Cc1cccc2ccccc12)C1=C(Nc2ccc([N+](=O)[O-])cc2)CC(c2ccccc2)CC1=O
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc2ccccc12 [16*]c1ccccc1 [16*]c1ccc([N+](=O)[O-])cc1 [5*]NC1=C(C(=O)C[8*])C(=O)CC([15*])C1
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<SMILES>
COc1ccc(CCNC(=O)CN2C(=O)NC(C)(c3ccc(OC)c(C)c3)C2=O)cc1
<BRICS>
[MASK]
<ANSWER>
[4*]CC[8*] [16*]c1ccc([16*])c(C)c1 [1*]C(=O)C[8*] [16*]c1ccc([16*])cc1 [10*]N1C(=O)NC([13*])(C)C1=O [5*]N[5*] [3*]OC
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<SMILES>
C=C1CC[N+]2(C(C)C)CCCC12
<RANDOM_SMILES>
C=C1C2CCC[N+]2(CC1)C(C)C CC(C)[N+]12C(CCC2)C(=C)CC1 [N+]12(C(C(CC2)=C)CCC1)C(C)C
<SELFIES>
[C][=C][C][C][N+1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][C][Ring1][O][Ring1][Branch2]
<BRICS>
[5*][N+]12CCCC1C(=C)CC2 [4*]C(C)C
<SCAFFOLD>
C=C1CC[NH+]2CCCC12
<TAG... |
<SMILES>
Cc1oc(-c2ccccc2)nc1COC(=O)C(CO)NS(=O)(=O)c1ccc(Br)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CNS(=O)(=O)c1ccccc1)OCc1coc(-c2ccccc2)n1
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<SMILES>
CCC([NH3+])(CC)COc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
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<SMILES>
CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C(N)=O
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(OCc2cccnc2-c2ccn[nH]2)cc1
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<SMILES>
COc1ccc(N)c(C([NH3+])Cc2ccccc2)c1
<RANDOM_SMILES>
c1cccc(c1)CC(c1cc(ccc1N)OC)[NH3+] C(Cc1ccccc1)(c1cc(ccc1N)OC)[NH3+] c1cc(ccc1)CC(c1c(ccc(c1)OC)N)[NH3+]
<SELFIES>
[C][O][C][=C][C][=C][Branch1][C][N][C][Branch1][=C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S]
<BRICS>
[16*]c... |
<SMILES>
CC(CCC[NH2+]C1CC1)[NH+](C)CC1CCCN1C
<RANDOM_SMILES>
[NH2+](CCCC([NH+](C)CC1CCCN1C)C)C1CC1 N1(CCCC1C[NH+](C)C(C)CCC[NH2+]C1CC1)C C([NH+](CC1N(CCC1)C)C)(CCC[NH2+]C1CC1)C
<SELFIES>
[C][C][Branch1][#Branch2][C][C][C][NH2+1][C][C][C][Ring1][Ring1][NH1+1][Branch1][C][C][C][C][C][C][C][N][Ring1][Branch1][C]
<BRIC... |
<SMILES>
Cc1ccc(-c2ccc(C(=O)[O-])c(=O)n2C(C)C)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1cccc(-c2ccccc2)[nH]1
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<SMILES>
CC(C)COc1c(C(=O)CCC(=O)[O-])cc(Cl)cc1C(C)C
<RANDOM_SMILES>
CC(COc1c(C(C)C)cc(cc1C(CCC([O-])=O)=O)Cl)C CC(COc1c(C(=O)CCC([O-])=O)cc(cc1C(C)C)Cl)C C(CC(=O)c1cc(Cl)cc(c1OCC(C)C)C(C)C)C([O-])=O
<SELFIES>
[C][C][Branch1][C][C][C][O][C][=C][Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1][C][=C][Bra... |
<SMILES>
CC(CO)SCCCC(=O)Nc1ccc(N)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
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<SMILES>
COc1ccc(C(F)(F)F)c2c1NCC21CCN(C(=O)C(C)(C)C)CC1
<RANDOM_SMILES>
c1(ccc(c2c1C1(CN2)CCN(C(C(C)(C)C)=O)CC1)OC)C(F)(F)F c1c(c2c(c(c1)C(F)(F)F)C1(CCN(C(C(C)(C)C)=O)CC1)CN2)OC O=C(N1CCC2(CC1)CNc1c2c(ccc1OC)C(F)(F)F)C(C)(C)C
<SELFIES>
[C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=... |
<SMILES>
Nc1nc(N2CCOCC2)c2sc(Br)nc2n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1nc(N2CCOCC2)c2scnc2n1
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<SMILES>
CCCCCCCCCCCCOCC12OC(CNC(=O)NCCCC)C(O)C1OC(C)(C)O2
<RANDOM_SMILES>
C(CCCCCC)CCCCCOCC12OC(CNC(=O)NCCCC)C(C2OC(C)(O1)C)O C(C)CCNC(=O)NCC1C(C2OC(OC2(COCCCCCCCCCCCC)O1)(C)C)O C(CCCCC)CCCCCCOCC12OC(C(O)C2OC(C)(C)O1)CNC(NCCCC)=O
<SELFIES>
[C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][O][C][Branch1][N][C][N][C][=Br... |
<CANONICAL>
O=C1CSC(C(=O)Nc2onc3c2CCCC3)C(c2cnn(-c3cccc(F)c3)c2)N1
<RANDOMIZED>
c1c(-n2cc(cn2)C2C(SCC(N2)=O)C(Nc2onc3CCCCc23)=O)cccc1F
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<SMILES>
c1ccc(Nc2cccc(-c3nnsn3)c2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Nc2cccc(-c3nnsn3)c2)cc1
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<SMILES>
CC(=O)N(C)c1ccc(Cl)cn1
<BRICS>
[MASK]
<ANSWER>
[1*]C(C)=O [14*]c1ccc(Cl)cn1 [5*]N([5*])C
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<CANONICAL>
CCSC(C(=O)Nc1ccc(C(=O)N2CCCCC2)c(Cl)c1)C(C)C
<RANDOMIZED>
CC(C(C(=O)Nc1cc(Cl)c(C(N2CCCCC2)=O)cc1)SCC)C
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<SMILES>
O=C([O-])CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1
<RANDOM_SMILES>
[nH]1c(=O)c2c(nc1SCC([O-])=O)scc2-c1ccc(F)cc1 C([O-])(CSc1nc2scc(-c3ccc(cc3)F)c2c(=O)[nH]1)=O c1(nc2c(c(-c3ccc(cc3)F)cs2)c([nH]1)=O)SCC([O-])=O
<SELFIES>
[O][=C][Branch1][C][O-1][C][S][C][=N][C][S][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][... |
<CANONICAL>
CCC(C)(C[NH2+]C)c1cc(C)n(C)c1C
<RANDOMIZED>
n1(C)c(cc(c1C)C(C)(C[NH2+]C)CC)C
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<SMILES>
CC1(C)C[NH+](Cc2cc(C(=O)NN)no2)CC(C)(C)O1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc(C[NH+]2CCOCC2)on1
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<SMILES>
CC1CCC(NC(=O)c2ccc(Cl)nn2)CC1C
<RANDOM_SMILES>
C1(CCC(C)C(C)C1)NC(c1nnc(cc1)Cl)=O c1(nnc(Cl)cc1)C(=O)NC1CCC(C)C(C)C1 n1c(C(NC2CC(C(CC2)C)C)=O)ccc(Cl)n1
<SELFIES>
[C][C][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][N][=N][Ring1][#Branch1][C][C][Ring1][S][C]
<BRICS>
[14*]c1ccc(Cl... |
<SMILES>
Cn1c(-c2ccccc2)c(C(=O)Nc2cccc3ccccc23)c2ccccc21
<RANDOM_SMILES>
c1cccc2c1cccc2NC(c1c(-c2ccccc2)n(c2ccccc12)C)=O c1cccc2c1c(ccc2)NC(c1c(-c2ccccc2)n(c2ccccc21)C)=O c12n(c(-c3ccccc3)c(c2cccc1)C(Nc1c2ccccc2ccc1)=O)C
<SELFIES>
[C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch2][Ring1]... |
<SMILES>
CCC[NH2+]C(CSCCO)c1ccc(OCC)cc1
<BRICS>
[MASK]
<ANSWER>
[11*]S[11*] [4*]CC [4*]CCO [3*]O[3*] [4*]CC([4*])[8*] [16*]c1ccc([16*])cc1 [4*]CCC [5*][NH2+][5*]
|
<CANONICAL>
CCOC(=O)c1nnn(-c2ccccc2F)c1C1CC1
<RANDOMIZED>
n1nn(-c2c(F)cccc2)c(c1C(OCC)=O)C1CC1
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<SMILES>
Cc1nc2ccccc2n1CCN1CC[NH+](C2CCN(CC(F)(F)F)C2=O)CC1
<BRICS>
[MASK]
<ANSWER>
[4*]CC[8*] [10*]N1CCC([15*])C1=O [9*]n1c(C)nc2ccccc21 [5*]N1CC[NH+]([5*])CC1 [8*]CC(F)(F)F
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<SMILES>
CCOC(=O)NC1CCN(C(=O)CCc2ccc(OCC)c(OC)c2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCc1ccccc1)N1CCCCC1
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<SMILES>
Cc1ccc2nc(C(F)(F)C(CN([NH3+])C=N[NH3+])c3ccc(F)cc3F)cnc2c1
<RANDOM_SMILES>
N([NH3+])(C=N[NH3+])CC(C(F)(c1nc2c(nc1)cc(cc2)C)F)c1c(cc(cc1)F)F Fc1ccc(C(C(F)(F)c2nc3ccc(cc3nc2)C)CN([NH3+])C=N[NH3+])c(c1)F N([NH3+])(CC(C(F)(F)c1nc2ccc(cc2nc1)C)c1ccc(cc1F)F)C=N[NH3+]
<SELFIES>
[C][C][=C][C][=C][N][=C][Branch2][Ri... |
<SMILES>
Nc1ccc(NC(=O)c2cc(Br)c(Br)s2)cc1Br
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [5*]N[5*] [16*]c1ccc(N)c(Br)c1 [14*]c1cc(Br)c(Br)s1
|
<SMILES>
CSc1ccc(CCl)c2scc(Br)c12
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2sccc2c1
|
<CANONICAL>
N#Cc1c[nH+]ccc1NC1CC[NH2+]C1
<RANDOMIZED>
c1cc(c(c[nH+]1)C#N)NC1C[NH2+]CC1
|
<SMILES>
O=C(C1CCCCCC1)N1CCCC2(CCCOC2)C1
<RANDOM_SMILES>
C1CCN(CC12COCCC2)C(C1CCCCCC1)=O O=C(C1CCCCCC1)N1CCCC2(COCCC2)C1 C1N(CCCC12COCCC2)C(=O)C1CCCCCC1
<SELFIES>
[O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][#Branch1][N][C][C][C][C][Branch1][Branch2][C][C][C][O][C][Ring1][=Branch1][C][Ring1][O]
<BRICS>
[1... |
<SMILES>
CC(Oc1ccc(Cl)cc1)C(=O)N(C)c1nnc(-c2ccc(Br)cc2)s1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COc1ccccc1)Nc1nnc(-c2ccccc2)s1
|
<SMILES>
CC1(C)c2cc(-c3cccc4c3sc3ccccc34)ccc2-c2ccc(N(c3ccc(-c4ccc(N(c5ccccc5)c5cccc6ccccc56)cc4)cc3)c3ccc4c5ccccc5c5ccccc5c4c3)cc21
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(N(c2ccc(-c3ccc(N(c4ccc5c(c4)Cc4cc(-c6cccc7c6sc6ccccc67)ccc4-5)c4ccc5c6ccccc6c6ccccc6c5c4)cc3)cc2)c2cccc3ccccc23)cc1
|
<SMILES>
CN1CCN(c2cc(N3CC[NH+](Cc4nccn4C)CC3)ncn2)CC1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CN(c2cc(N3CC[NH+](Cc4ncc[nH]4)CC3)ncn2)CCN1
|
<SMILES>
CCc1ccc(C[NH+](CCBr)C(CC)CC)s1
<BRICS>
[MASK]
<ANSWER>
[4*]C(CC)CC [5*][NH+]([5*])[5*] [4*]C[8*] [8*]CC [14*]c1ccc([14*])s1 [4*]CCBr
|
<SMILES>
COC(=O)c1ccccc1NC(=O)N1CC(C)(C)c2ccccc21
<BRICS>
[MASK]
<ANSWER>
[5*]N1CC(C)(C)c2ccccc21 [16*]c1ccccc1[16*] [1*]C([6*])=O [5*]N[5*] [1*]C([1*])=O [3*]OC
|
<SMILES>
COc1cc2c(cc1OCc1cccnc1)CCC1C2CCC2(C)C1CCC2n1cnc2ccccc21
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccnc1 [3*]O[3*] [15*]C1CCC2C3CCc4cc([16*])c([16*])cc4C3CCC12C [4*]C[8*] [9*]n1cnc2ccccc21 [3*]OC
|
<CANONICAL>
COc1ccc(C[NH+]2CCC(C3CCN(S(C)(=O)=O)CC3)C2)cc1OC
<RANDOMIZED>
c1(OC)cc(C[NH+]2CCC(C2)C2CCN(S(C)(=O)=O)CC2)ccc1OC
|
<CANONICAL>
Cn1c(SCC(=O)NCc2ccc(F)cc2)nnc1-c1ccco1
<RANDOMIZED>
C(=O)(NCc1ccc(cc1)F)CSc1n(c(nn1)-c1ccco1)C
|
<SMILES>
CCNC(=O)C(=O)Nc1ccc(N2CCCC2=O)c(C)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CCCN1c1ccccc1
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<SMILES>
CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)OCC(=O)N3)C1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1COc2cc(S(=O)(=O)N3CCCCC3)ccc2N1
|
<CANONICAL>
C=CC(=O)Nc1ccnc(-c2c(CO)ccc3cnc(Nc4ccc(N5CC[NH+](C)CC5)cc4F)nc23)c1
<RANDOMIZED>
c1cc(Nc2ncc3ccc(c(-c4nccc(NC(C=C)=O)c4)c3n2)CO)c(cc1N1CC[NH+](CC1)C)F
|
<CANONICAL>
Cc1sc2nc(CSC(C)C(=O)NNc3ccccc3)[nH]c(=O)c2c1C
<RANDOMIZED>
O=c1c2c(C)c(C)sc2nc(CSC(C(=O)NNc2ccccc2)C)[nH]1
|
<SMILES>
COC(=O)CNC(=O)c1ccc(OC2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)NC1CCC(Oc2ccccc2)CC1
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<SMILES>
COc1ccc2c(c1N)OCCC2c1cc(OC)c(OC)c(OC)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc(C2CCOc3c2ccc([16*])c3N)cc([16*])c1[16*] [3*]OC
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<SMILES>
CCCCCCCCOc1cc2c(c(OCCOC3CCCCO3)c1OCCCCCCCC)C(=O)c1cc(OCCCCCCCC)c(OCCCCCCCC)c(OCCOC3CCCCO3)c1C2=O
<RANDOM_SMILES>
C(CCCCCCOc1c(cc2C(=O)c3c(c(c(cc3C(=O)c2c1OCCOC1OCCCC1)OCCCCCCCC)OCCCCCCCC)OCCOC1OCCCC1)OCCCCCCCC)C C1CC(OCCOc2c(OCCCCCCCC)c(OCCCCCCCC)cc3C(c4c(C(=O)c32)cc(c(OCCCCCCCC)c4OCCOC2CCCCO2)OCCCCCCCC)=O)O... |
<SMILES>
Cc1nn(CC(C)C)c(Cl)c1C=CC(=O)NC(C)c1ccc(F)c(F)c1
<RANDOM_SMILES>
C(C)(c1cc(c(F)cc1)F)NC(C=Cc1c(nn(CC(C)C)c1Cl)C)=O c1(cc(F)c(cc1)F)C(NC(C=Cc1c(Cl)n(nc1C)CC(C)C)=O)C c1(ccc(C(NC(C=Cc2c(C)nn(CC(C)C)c2Cl)=O)C)cc1F)F
<SELFIES>
[C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][Cl][=C][Ring1]... |
<SMILES>
COC(=O)c1ccc(C(=NN)C(=O)C(=O)Nc2cccc(Br)c2)cc1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [16*]c1cccc(Br)c1 [1*]C(=O)C(=O)C(=NN)c1ccc([16*])cc1 [1*]C([6*])=O [3*]OC
|
<SMILES>
Cc1ccccc1C(=O)NCCC(=O)N1CC[NH+](CC(=O)NC(C)C)CC1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CC[NH+]([5*])CC1 [4*]C(C)C [5*]N[5*] [1*]C(=O)CC[4*] [1*]C([6*])=O [16*]c1ccccc1C [1*]C(=O)C[4*]
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<SMILES>
COc1cc(C=C(C#N)C(=O)Nc2ccc(C)c(C)c2)ccc1OCc1ccc(C)c(C)c1
<RANDOM_SMILES>
Cc1ccc(NC(=O)C(C#N)=Cc2ccc(OCc3ccc(C)c(C)c3)c(OC)c2)cc1C c1(OCc2ccc(c(C)c2)C)ccc(cc1OC)C=C(C#N)C(Nc1ccc(C)c(c1)C)=O c1(ccc(c(C)c1)C)NC(=O)C(C#N)=Cc1ccc(c(OC)c1)OCc1cc(C)c(cc1)C
<SELFIES>
[C][O][C][=C][C][Branch2][Ring1][#Branch2][C][=C... |
<SMILES>
Cn1cnnc1CNS(=O)(=O)c1ccc2c(c1)NCCC2
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(NCc1nnc[nH]1)c1ccc2c(c1)NCCC2
|
<SMILES>
COc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Br)cc2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)C1CCCN1S(=O)(=O)c1ccccc1
|
<SMILES>
CS(=O)(=O)N1CCN(c2ccc(Nc3cc4c(C5CC5)c(C#N)sc4cn3)nc2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc(Nc2cc3c(C4CC4)csc3cn2)ncc1N1CCNCC1
|
<SMILES>
O=C=NC1OC1c1ccc([N+](=O)[O-])cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C2CO2)cc1
|
<CANONICAL>
Nc1c(F)c(N2CCC(NC(=O)C[NH3+])C2)c(F)c2c1c(=O)c(C(=O)[O-])cn2C1CC1
<RANDOMIZED>
Fc1c(c(c(N)c2c(=O)c(cn(C3CC3)c21)C([O-])=O)F)N1CC(NC(C[NH3+])=O)CC1
|
<SMILES>
Cc1ccc(CN(C(=O)c2cccnc2Br)C2CC2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1cccnc1)N(Cc1ccccc1)C1CC1
|
<SMILES>
C=CCC1(c2ccc(F)cc2)CCN(C(C)(I)c2cccc(F)c2)C(=O)O1
<RANDOM_SMILES>
c1c(ccc(C2(CCN(C(=O)O2)C(I)(C)c2cccc(c2)F)CC=C)c1)F IC(c1cc(ccc1)F)(N1CCC(CC=C)(OC1=O)c1ccc(cc1)F)C C(C)(c1cccc(c1)F)(N1C(OC(CC=C)(CC1)c1ccc(cc1)F)=O)I
<SELFIES>
[C][=C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C... |
<SMILES>
Cc1cccc(C(=O)NCCCc2ccc(NS(C)(=O)=O)cc2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCCCc1ccccc1)c1ccccc1
|
<CANONICAL>
CC(C)[NH2+]CCc1ncc(-c2cn(C)cn2)o1
<RANDOMIZED>
n1(C)cnc(-c2oc(CC[NH2+]C(C)C)nc2)c1
|
<SMILES>
CCc1cc(C(=O)N(C)CCOCCO)cc(Cl)n1
<RANDOM_SMILES>
c1c(C(N(CCOCCO)C)=O)cc(CC)nc1Cl C(COCCO)N(C)C(=O)c1cc(CC)nc(c1)Cl c1(C(=O)N(CCOCCO)C)cc(Cl)nc(c1)CC
<SELFIES>
[C][C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][C][O][=C][C][Branch1][C][Cl][=N][Ring1][P]
<BRICS>
[14*]c1cc([16*])cc... |
<SMILES>
Cc1cc(Nc2cc(Cl)c(C)cc2Cl)c(N)cc1F
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc(Cl)c(C)cc1Cl [5*]N[5*] [16*]c1cc(C)c(F)cc1N
|
<SMILES>
CC(C)CN(C)C(=O)NCCCc1ccc(Br)cc1F
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
Cc1ccccc1NC(=O)c1ccc(NC(=O)C2CC[NH+](C(C)C(=O)Nc3cc(C(=O)N4CCCC4)ccc3Cl)CC2)c(C)c1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C [5*]N1CCCC1 [16*]c1ccc([16*])c(C)c1 [5*][NH+]1CCC([15*])CC1 [5*]N[5*] [16*]c1ccc(Cl)c([16*])c1 [1*]C([6*])=O [16*]c1ccccc1C
|
<CANONICAL>
CCCCCC=C(CC[NH+]1CCN(c2ccccc2)CC1)C(=O)c1ccccc1
<RANDOMIZED>
c1cccc(c1)N1CC[NH+](CC1)CCC(C(=O)c1ccccc1)=CCCCCC
|
<CANONICAL>
CC(C)(C)OC(=O)N1CCCC([NH3+])(Cc2ccccc2)C1
<RANDOMIZED>
CC(C)(C)OC(=O)N1CCCC(Cc2ccccc2)([NH3+])C1
|
<CANONICAL>
[NH3+]C1CCCC(C(=O)NCC2(c3ccc(Br)cc3)CCC2)C1
<RANDOMIZED>
c1(Br)ccc(C2(CNC(C3CCCC([NH3+])C3)=O)CCC2)cc1
|
<SMILES>
CC1=CC(=O)CCC12C=C(C(C)C)CC2
<BRICS>
[MASK]
<ANSWER>
CC1=CC(=O)CCC12C=C(C(C)C)CC2
|
<SMILES>
CCCC([NH3+])C(=O)NCc1cccnc1N1CC[NH+](C)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(N2CC[NH2+]CC2)nc1
|
<SMILES>
N#Cc1ccc(C(=O)NC2(CC(=O)[O-])CCC2)cc1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [16*]c1ccc(C#N)cc1 [8*]CC(=O)[O-] [1*]C([6*])=O [4*]C1([15*])CCC1
|
<SMILES>
COC(=O)C(=NNc1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2ccc(OC)cc2)n1C
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C(=NNc1ccc([N+](=O)[O-])cc1)S[11*] [16*]c1ccc([16*])cc1 [14*]c1nnc([14*])n1C [3*]OC
|
<SMILES>
Cc1noc(C)c1C(=O)N1CCc2c(ncnc2NCC(O)C23CC4CC(CC(C4)C2)C3)C1
<RANDOM_SMILES>
c1(C(=O)N2CCc3c(C2)ncnc3NCC(C23CC4CC(C2)CC(C3)C4)O)c(onc1C)C Cc1c(C(=O)N2Cc3c(c(NCC(O)C45CC6CC(CC(C4)C6)C5)ncn3)CC2)c(no1)C C(C(O)C12CC3CC(C1)CC(C2)C3)Nc1c2CCN(Cc2ncn1)C(c1c(onc1C)C)=O
<SELFIES>
[C][C][=N][O][C][Branch1][C][C][=C][Ri... |
<SMILES>
COc1cccc(OC)c1C(O)c1ccc(Cl)cc1Cl
<RANDOM_SMILES>
c1c(cc(Cl)c(c1)C(c1c(cccc1OC)OC)O)Cl O(C)c1cccc(c1C(c1ccc(Cl)cc1Cl)O)OC COc1cccc(OC)c1C(O)c1c(Cl)cc(cc1)Cl
<SELFIES>
[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
... |
<SMILES>
Cc1ccc(C=CS(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
<BRICS>
[MASK]
<ANSWER>
[12*]S(=O)(=O)C=Cc1ccc(C)cc1 [5*]N[5*] [16*]c1cccc(S(N)(=O)=O)c1
|
<SMILES>
C=C(CC)C(=O)N(CC)CCCC
<SCAFFOLD>
[MASK]
<ANSWER>
|
<CANONICAL>
CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)c(=O)n2C1c1ccc(OCC)cc1
<RANDOMIZED>
c1ccc(-n2c(c(cc2C)C=c2c(n3C(c4ccc(OCC)cc4)C(=C(N=c3s2)C)C(OCC)=O)=O)C)cc1[N+]([O-])=O
|
<SMILES>
CCn1c(CC2CC[NH+](Cc3ccnc4ccccc34)CC2)n[nH]c1=O
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]1CCC([15*])CC1 [16*]c1ccnc2ccccc12 [8*]C[8*] [4*]C[8*] [8*]CC [9*]n1c([14*])n[nH]c1=O
|
<SMILES>
Cc1[nH]c2ccccc2c1SCC(=O)NNC(=O)c1cccs1
<BRICS>
[MASK]
<ANSWER>
[4*]CC(=O)NNC([6*])=O [11*]S[11*] [16*]c1c(C)[nH]c2ccccc12 [14*]c1cccs1
|
<SMILES>
O=C(NN=Cc1ccc(Cl)cc1Cl)c1cc(-c2ccc3ccccc3c2)n[nH]1
<RANDOM_SMILES>
C(=O)(NN=Cc1ccc(cc1Cl)Cl)c1[nH]nc(-c2cc3c(cccc3)cc2)c1 O=C(c1[nH]nc(c1)-c1cc2ccccc2cc1)NN=Cc1ccc(cc1Cl)Cl c1cc2ccccc2cc1-c1n[nH]c(C(=O)NN=Cc2ccc(cc2Cl)Cl)c1
<SELFIES>
[O][=C][Branch1][S][N][N][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][... |
<SMILES>
CSc1cccc(NC(=O)COC(=O)c2ccc3c(c2)CCCC3)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COC(=O)c1ccc2c(c1)CCCC2)Nc1ccccc1
|
<SMILES>
Cn1nccc1-c1ccc(Nc2ncnc(OC3C4COCC3CN(C(=O)OC3(C)CC3)C4)c2F)c(F)c1
<RANDOM_SMILES>
C1C(C)(OC(=O)N2CC3COCC(C2)C3Oc2c(c(ncn2)Nc2ccc(cc2F)-c2n(C)ncc2)F)C1 c1(ccnn1C)-c1ccc(Nc2c(F)c(ncn2)OC2C3COCC2CN(C(=O)OC2(CC2)C)C3)c(c1)F c1c(-c2cc(F)c(Nc3ncnc(c3F)OC3C4CN(CC3COC4)C(OC3(C)CC3)=O)cc2)n(C)nc1
<SELFIES>
[C][N][N][... |
<SMILES>
CCOC(=O)Cn1nc(C2CC2)c2c(-c3ccc(F)cc3)ccnc21
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [1*]C(=O)C[8*] [4*]CC [3*]O[3*] [16*]c1ccc(F)cc1 [9*]n1nc([14*])c2c([16*])ccnc21
|
<CANONICAL>
CC(=O)N(C)c1ccc(F)cc1NS(=O)(=O)c1ccc(F)cc1
<RANDOMIZED>
c1c(F)ccc(c1)S(=O)(Nc1c(ccc(F)c1)N(C)C(=O)C)=O
|
<SMILES>
C[NH+](CCSC(F)(F)F)CCC(N)=S
<SCAFFOLD>
[MASK]
<ANSWER>
|
<CANONICAL>
CCCCC([NH3+])CN1CC[NH+](C(C)C)CC1
<RANDOMIZED>
C(CC(CN1CC[NH+](C(C)C)CC1)[NH3+])CC
|
<CANONICAL>
Cc1nc(NCC2CC2)nc(NC2CC(CC(C)(C)O)C(O)C2O)c1-c1nc2c(C)nccc2s1
<RANDOMIZED>
c1(nccc2sc(-c3c(C)nc(NCC4CC4)nc3NC3CC(C(C3O)O)CC(O)(C)C)nc12)C
|
<SMILES>
Cc1cc(S(=O)(=O)NC2CC(=O)N3CCCCC23)c(Cl)cc1F
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CC(NS(=O)(=O)c2ccccc2)C2CCCCN12
|
<SMILES>
CC(=O)Nc1ccc(C(=O)OC(C)C(=O)Nc2ccc(F)cc2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COC(=O)c1ccccc1)Nc1ccccc1
|
<SMILES>
COC(=O)C1([NH2+]Cc2nnsc2Cl)CCC(C)CC1
<BRICS>
[MASK]
<ANSWER>
[4*]C1([15*])CCC(C)CC1 [4*]C[8*] [14*]c1nnsc1Cl [5*][NH2+][5*] [1*]C([6*])=O [3*]OC
|
<SMILES>
OC(c1ccc2c(c1)OCCO2)c1sccc1Br
<SCAFFOLD>
[MASK]
<ANSWER>
c1csc(Cc2ccc3c(c2)OCCO3)c1
|
<SMILES>
CN(CC[NH2+]C1CC1)CCN1CCOCC1
<RANDOM_SMILES>
CN(CCN1CCOCC1)CC[NH2+]C1CC1 C1C(C1)[NH2+]CCN(CCN1CCOCC1)C C1N(CCN(CC[NH2+]C2CC2)C)CCOC1
<SELFIES>
[C][N][Branch1][=Branch2][C][C][NH2+1][C][C][C][Ring1][Ring1][C][C][N][C][C][O][C][C][Ring1][=Branch1]
<BRICS>
[15*]C1CC1 [4*]CC[4*] [5*][NH2+][5*] [5*]N([5*])C [5*]... |
<SMILES>
CCCCCN(Cc1cncs1)C(=O)Oc1cc(Cc2ccccc2)c(O)cc1NC(=O)N(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1cncs1)Oc1cccc(Cc2ccccc2)c1
|
<SMILES>
COc1ccc(CNc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)c(C)c2)cc1
<RANDOM_SMILES>
C(Nc1c(nc2ccccc2n1)NS(=O)(c1ccc(c(c1)C)C)=O)c1ccc(cc1)OC c1c(OC)ccc(c1)CNc1nc2ccccc2nc1NS(=O)(c1ccc(C)c(c1)C)=O c1c(c(C)ccc1S(Nc1nc2c(cccc2)nc1NCc1ccc(cc1)OC)(=O)=O)C
<SELFIES>
[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][N][C][=N][C]... |
<SMILES>
Cc1ccc(N(c2ccccc2)c2ccc(CC(C)(c3ccccc3)c3ccccc3)cc2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C(Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccccc2)cc1
|
<SMILES>
Nc1nc(Cl)nc(N2CCc3sccc3C2)n1
<BRICS>
[MASK]
<ANSWER>
[14*]c1nc(N)nc(Cl)n1 [5*]N1CCc2sccc2C1
|
<CANONICAL>
CCc1ccc2c(c1)SC(C(=O)[O-])CN2C
<RANDOMIZED>
O=C([O-])C1CN(c2c(S1)cc(CC)cc2)C
|
<CANONICAL>
O=S(=O)(Oc1ccc(Cl)cc1Cl)c1ccc(F)cc1F
<RANDOMIZED>
c1(ccc(cc1Cl)Cl)OS(=O)(c1ccc(F)cc1F)=O
|
<CANONICAL>
O=C(Nc1ccccc1)OC1CC2(c3ccccc3)C(C1=O)C2c1ccccc1
<RANDOMIZED>
c1cc(C23C(C(C(C3)OC(Nc3ccccc3)=O)=O)C2c2ccccc2)ccc1
|
<SMILES>
C#CCOC(=O)OCc1cc(COC(=O)OCC#C)cc(COC(=O)OCC#C)c1
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [16*]c1cc([16*])cc([16*])c1 [4*]C[8*] [4*]CC#C [1*]C([1*])=O
|
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