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<SMILES>
Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCc3c[nH]c4ccccc34)c2)cc1F
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCCc1c[nH]c2ccccc12)c1cccc(NS(=O)(=O)c2ccccc2)c1
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<CANONICAL>
CCC(NC)C(C)S(=O)(=O)c1cc(F)ccc1F
<RANDOMIZED>
O=S(=O)(c1cc(ccc1F)F)C(C(CC)NC)C
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<CANONICAL>
Fc1cc(C(F)F)c(Cl)c(Cl)n1
<RANDOMIZED>
Clc1c(nc(cc1C(F)F)F)Cl
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<SMILES>
COc1ccc2c3c1OC1(OC(C)C(C)c4ccccc4)C(=O)CCC4C(C2)N(OC(C)C(C)c2ccccc2)CCC341
<RANDOM_SMILES>
C(C(c1ccccc1)C)(C)ON1CCC23C4(OC(C(C)c5ccccc5)C)C(=O)CCC3C1Cc1ccc(c(O4)c21)OC C12(OC(C(C)c3ccccc3)C)C34c5c(c(OC)ccc5CC(N(CC3)OC(C(c3ccccc3)C)C)C4CCC2=O)O1 C1C2C3N(CCC42C(OC(C)C(c2ccccc2)C)(Oc2c4c(ccc2OC)C3)C(=O)C1)OC(C(... |
<SMILES>
COc1ccc(S(=O)OCCOS(=O)(=O)[O-])cc1C
<BRICS>
[MASK]
<ANSWER>
[3*]OC [4*]CC[4*] [3*]OS(=O)(=O)[O-] [3*]OS(=O)c1ccc([16*])c(C)c1
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<SMILES>
CC(=O)NCc1cccc(C2CCC[NH+]2C2CCCCCC2)n1
<RANDOM_SMILES>
N(C(=O)C)Cc1nc(ccc1)C1CCC[NH+]1C1CCCCCC1 O=C(NCc1cccc(C2[NH+](C3CCCCCC3)CCC2)n1)C N(C(=O)C)Cc1cccc(C2[NH+](CCC2)C2CCCCCC2)n1
<SELFIES>
[C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][P][C][C][C][C][NH1+1][Ring1][Branch1][C][C][C][C][C][C][C][Rin... |
<SMILES>
CCC(C)C(=O)Oc1ccc(C(C)(CC)c2ccc(OC(C)(C)C)cc2)cc1
<RANDOM_SMILES>
c1cc(ccc1OC(=O)C(C)CC)C(CC)(C)c1ccc(OC(C)(C)C)cc1 CC(c1ccc(cc1)OC(C)(C)C)(c1ccc(OC(C(CC)C)=O)cc1)CC c1c(ccc(C(CC)(c2ccc(OC(C)(C)C)cc2)C)c1)OC(=O)C(CC)C
<SELFIES>
[C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][N]... |
<CANONICAL>
CCCC(=O)N1CCCC(C(=O)N2CCC3(CC2)CNC(=O)N3C)C1
<RANDOMIZED>
CCCC(=O)N1CC(CCC1)C(N1CCC2(CC1)N(C(=O)NC2)C)=O
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<SMILES>
COC(=O)c1cc(NCC(=O)N(C)c2ccccc2)cc(C(=O)OC)c1
<RANDOM_SMILES>
c1cccc(c1)N(C(CNc1cc(cc(c1)C(=O)OC)C(OC)=O)=O)C c1(ccccc1)N(C(CNc1cc(C(OC)=O)cc(C(OC)=O)c1)=O)C N(CC(=O)N(C)c1ccccc1)c1cc(C(OC)=O)cc(C(OC)=O)c1
<SELFIES>
[C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][N][C][C][=Branch1][C][=O][N][Bra... |
<CANONICAL>
CNC(=O)N(C)CCNC(N)=O
<RANDOMIZED>
C(CN(C(NC)=O)C)NC(=O)N
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<SMILES>
CCCCn1c(SCC(=O)NCCC)nc2cc(S(=O)(=O)N(CC)CC)ccc21
<RANDOM_SMILES>
c12ccc(cc2nc(SCC(=O)NCCC)n1CCCC)S(=O)(N(CC)CC)=O S(c1cc2c(n(c(SCC(NCCC)=O)n2)CCCC)cc1)(=O)(N(CC)CC)=O C(NC(=O)CSc1n(c2c(n1)cc(cc2)S(=O)(=O)N(CC)CC)CCCC)CC
<SELFIES>
[C][C][C][C][N][C][Branch1][O][S][C][C][=Branch1][C][=O][N][C][C][C][=N][C][=C... |
<CANONICAL>
C(=CC1c2ccccc2CCc2ccccc21)C[NH+]1CCC2(C=Cc3ncccc32)CC1
<RANDOMIZED>
C1[NH+](CC=CC2c3c(cccc3)CCc3ccccc32)CCC2(C=Cc3c2cccn3)C1
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<SMILES>
CCCNS(=O)(=O)c1ccc(NC(CC)CCO)cc1
<RANDOM_SMILES>
c1(NC(CCO)CC)ccc(cc1)S(NCCC)(=O)=O C(CCO)(CC)Nc1ccc(cc1)S(=O)(=O)NCCC O=S(NCCC)(=O)c1ccc(cc1)NC(CCO)CC
<SELFIES>
[C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][C][Branch1][Ring1][C][C][C][C][O][C][=C][Ring1][=N]
<BRICS>... |
<SMILES>
[NH3+]C1CN(c2nc(C3CC3)cs2)C1=O
<BRICS>
[MASK]
<ANSWER>
[10*]N1CC([NH3+])C1=O [15*]C1CC1 [14*]c1csc([14*])n1
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<SMILES>
COCCCC[NH2+]CCC(=O)NCCCC(C)=O
<BRICS>
[MASK]
<ANSWER>
[4*]CCCC(C)=O [4*]CCCC[4*] [5*]N[5*] [1*]C(=O)CC[4*] [5*][NH2+][5*] [3*]OC
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<SMILES>
CC=C(C)C(=O)c1ccccc1C#N
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
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<SMILES>
Cc1ccc(C[NH+]2CCCCCC2C(=O)[O-])cc1Br
<RANDOM_SMILES>
O=C(C1CCCCC[NH+]1Cc1ccc(C)c(Br)c1)[O-] c1(C[NH+]2C(C(=O)[O-])CCCCC2)cc(c(cc1)C)Br c1(c(C)ccc(C[NH+]2C(C(=O)[O-])CCCCC2)c1)Br
<SELFIES>
[C][C][=C][C][=C][Branch1][S][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][P][Br]... |
<SMILES>
CNc1nc(C)cc(SCC(=O)OC(C)(C)C)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cncnc1
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<SMILES>
CCC[NH2+]CCn1cncc1C
<BRICS>
[MASK]
<ANSWER>
[4*]CCC [9*]n1cncc1C [4*]CC[8*] [5*][NH2+][5*]
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<SMILES>
CC[NH2+]C1COCC1C(=O)OC
<RANDOM_SMILES>
COC(=O)C1COCC1[NH2+]CC C(=O)(C1C([NH2+]CC)COC1)OC C(=O)(C1C(COC1)[NH2+]CC)OC
<SELFIES>
[C][C][NH2+1][C][C][O][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C]
<BRICS>
[15*]C1COCC1[15*] [4*]CC [5*][NH2+][5*] [1*]C([6*])=O [3*]OC
<SCAFFOLD>
C1CCOC1
<TAGS>
ring
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<SMILES>
CC(C)(C)c1nc(C2Cc3ccccc3C2)nc(Cl)c1Br
<BRICS>
[MASK]
<ANSWER>
[8*]C(C)(C)C [14*]c1nc([14*])c(Br)c(Cl)n1 [15*]C1Cc2ccccc2C1
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<SMILES>
CC(C)[NH+]1CCC(CNC(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)C1
<RANDOM_SMILES>
c1(C(NCC2C[NH+](CC2)C(C)C)=O)ccc(cc1)[N-]S(=O)(c1cc2OCCOc2cc1)=O c1([N-]S(=O)(c2ccc3c(OCCO3)c2)=O)ccc(cc1)C(NCC1CC[NH+](C1)C(C)C)=O O=S([N-]c1ccc(cc1)C(NCC1CC[NH+](C(C)C)C1)=O)(=O)c1cc2c(OCCO2)cc1
<SELFIES>
[C][C][Branch1][C][C... |
<SMILES>
O=c1[nH]c(=O)c2c1ccc1c(=O)[nH]c(=O)c12
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1[nH]c(=O)c2c1ccc1c(=O)[nH]c(=O)c12
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<SMILES>
CCCC(C)(NC(=O)NCCc1ncn[nH]1)C(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
c1nc[nH]n1
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<SMILES>
c1ccc2c(c1)-c1ccc(-c3ncnc(-c4ccc5c(c4)C4(CCCC4)c4ccccc4-5)n3)cc1C21CCCC1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ncnc([14*])n1 [16*]c1ccc2c(c1)C1(CCCC1)c1ccccc1-2
|
<SMILES>
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC(C)CCCCCCCCCCCCC(=O)[O-]
<RANDOM_SMILES>
C(C(C)OC(=O)CCCCCCCC=CCC=CCC=CCC=CCC=CCC)CCCCCCCCCCCC([O-])=O C(=CCC=CCC)CC=CCC=CCC=CCCCCCCCC(OC(CCCCCCCCCCCCC(=O)[O-])C)=O C(CCCCCCCC(OC(=O)CCCCCCCC=CCC=CCC=CCC=CCC=CCC)C)CCCCC(=O)[O-]
<SELFIES>
[C][C][C][=C][C][C][=C][C][C][=C][C]... |
<SMILES>
CCCCNC(=O)c1cn(C(C)CC)c(=O)c2cc(OC)c(OC)cc12
<RANDOM_SMILES>
CC(n1c(=O)c2c(c(C(=O)NCCCC)c1)cc(OC)c(c2)OC)CC CC(n1cc(C(NCCCC)=O)c2cc(OC)c(OC)cc2c1=O)CC n1(c(c2cc(OC)c(cc2c(C(=O)NCCCC)c1)OC)=O)C(C)CC
<SELFIES>
[C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch1][C][Branch1][C][C][C][C][C][=Branch1... |
<CANONICAL>
CC(NC(=O)C=Cc1cccc(C(F)(F)F)c1)c1nc2ccccc2[nH]1
<RANDOMIZED>
FC(c1cccc(c1)C=CC(NC(C)c1nc2ccccc2[nH]1)=O)(F)F
|
<CANONICAL>
O=C(NC1CCn2cc[nH+]c2C1)c1cc(C2CCCCC2)[nH]n1
<RANDOMIZED>
c1cn2c(CC(CC2)NC(c2n[nH]c(c2)C2CCCCC2)=O)[nH+]1
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<SMILES>
Cc1cccc(C)c1NC(=O)C[NH+]1CCCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1
<RANDOM_SMILES>
C(Nc1ccc(c(Cl)c1)F)(N1CC[NH+](CCC1)CC(Nc1c(C)cccc1C)=O)=S S=C(N1CCC[NH+](CC(Nc2c(cccc2C)C)=O)CC1)Nc1ccc(F)c(Cl)c1 C1N(CCC[NH+](C1)CC(=O)Nc1c(cccc1C)C)C(=S)Nc1cc(c(F)cc1)Cl
<SELFIES>
[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch... |
<SMILES>
CC1CCN(S(=O)(=O)c2ccc(Br)c(F)c2)CC1
<RANDOM_SMILES>
CC1CCN(CC1)S(=O)(=O)c1ccc(Br)c(c1)F c1(cc(c(Br)cc1)F)S(=O)(=O)N1CCC(C)CC1 CC1CCN(CC1)S(=O)(c1ccc(Br)c(c1)F)=O
<SELFIES>
[C][C][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1... |
<SMILES>
O=S(=O)(Nc1ccc2c(c1)CN(CC(F)F)C2)c1cc(F)ccc1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(Nc1ccc2c(c1)CNC2)c1ccccc1
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<CANONICAL>
C#CCCn1cccc(Br)c1=O
<RANDOMIZED>
C#CCCn1cccc(Br)c1=O
|
<SMILES>
Brc1cc2ccsc2c(Br)c1Br
<BRICS>
[MASK]
<ANSWER>
Brc1cc2ccsc2c(Br)c1Br
|
<SMILES>
O=C1CCc2cc([S-])ccc2N1CC1CC1
<BRICS>
[MASK]
<ANSWER>
[8*]CN1C(=O)CCc2cc([S-])ccc21 [15*]C1CC1
|
<CANONICAL>
Cc1csc(Nc2cccc(NS(=O)(=O)c3cc(F)ccc3Cl)c2)n1
<RANDOMIZED>
c1(S(=O)(Nc2cccc(c2)Nc2scc(C)n2)=O)cc(F)ccc1Cl
|
<SMILES>
S=c1nc2nc(-c3ccccc3)sc2cn1-c1ccccc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1 [9*]n1cc2sc([14*])nc2nc1=S
|
<CANONICAL>
CC(=O)Nc1ccc(Nc2nncc(Nc3cccc(Cl)c3)n2)cc1
<RANDOMIZED>
c1cc(Nc2nncc(Nc3cc(Cl)ccc3)n2)ccc1NC(C)=O
|
<SMILES>
CCOc1cc(C=C2C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OCC(=O)[O-]
<RANDOM_SMILES>
c1c(cc(OCC)c(OCC(=O)[O-])c1)C=C1C(=O)N(C(=O)NC1=O)c1cc([N+]([O-])=O)ccc1 c1c(C=C2C(NC(=O)N(C2=O)c2cc(ccc2)[N+]([O-])=O)=O)cc(OCC)c(OCC(=O)[O-])c1 [N+](=O)(c1cccc(c1)N1C(C(C(=O)NC1=O)=Cc1ccc(OCC(=O)[O-])c(OCC)c1)=O)[O-]
<SEL... |
<SMILES>
CCC(C)(C)Nc1nc(Cl)nc(N(C)C)n1
<RANDOM_SMILES>
CN(c1nc(NC(CC)(C)C)nc(n1)Cl)C CN(c1nc(Cl)nc(NC(C)(CC)C)n1)C c1(nc(NC(C)(CC)C)nc(n1)N(C)C)Cl
<SELFIES>
[C][C][C][Branch1][C][C][Branch1][C][C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][#Branch2]
<BRICS>
[5*]N[5*] [14*... |
<CANONICAL>
Cc1ccc(C(C)NC(=O)C(C)C([NH3+])c2ccccc2)s1
<RANDOMIZED>
CC(c1ccc(C)s1)NC(C(C)C([NH3+])c1ccccc1)=O
|
<CANONICAL>
CN(C)S(=O)(=O)c1cccc(C(=O)N2CCC[NH+](Cc3ccc(F)cc3)CC2)c1
<RANDOMIZED>
c1(C(=O)N2CC[NH+](Cc3ccc(F)cc3)CCC2)cc(ccc1)S(N(C)C)(=O)=O
|
<SMILES>
Cc1nc(N2CCN(S(=O)(=O)Cc3noc4ccccc34)CC2)cc(-n2cnc(C)c2C)n1
<RANDOM_SMILES>
c1(-n2cnc(C)c2C)cc(N2CCN(S(=O)(=O)Cc3c4ccccc4on3)CC2)nc(C)n1 o1nc(c2c1cccc2)CS(=O)(=O)N1CCN(c2cc(nc(C)n2)-n2cnc(c2C)C)CC1 C1N(CCN(S(Cc2c3ccccc3on2)(=O)=O)C1)c1nc(nc(-n2c(c(nc2)C)C)c1)C
<SELFIES>
[C][C][=N][C][Branch2][Ring2][C][N][C]... |
<SMILES>
COC(=O)NCCOc1ccc2c(c1)c(CCNC(C)=O)c(C)n2S(=O)(=O)c1ccc(C)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(c1ccccc1)n1ccc2ccccc21
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<SMILES>
CC[NH2+]C(C)(CN1CCCOC(C)C1)C(=O)OCC
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])(C)C[4*] [5*]N1CCCOC(C)C1 [4*]CC [3*]O[3*] [5*][NH2+][5*]
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<SMILES>
CCCC(CCCCC(O)(c1cn(Cc2ccccc2)c2cc(C#N)ccc12)C(F)(F)F)SCC(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[4*]CC(=O)[O-] [9*]n1cc([16*])c2ccc(C#N)cc21 [11*]S[11*] [4*]C(CCC)CCCCC([8*])(O)C(F)(F)F [8*]C[8*] [16*]c1ccccc1
|
<CANONICAL>
CC(C)CC(C)OCCC(=O)N1CCCC([NH3+])C1
<RANDOMIZED>
N1(C(=O)CCOC(C)CC(C)C)CC(CCC1)[NH3+]
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<SMILES>
c1ccc(-c2n[n+](-c3ccccc3)ps2)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1 [14*]c1n[n+](-c2ccccc2)ps1
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<SMILES>
COC1(C(=O)N2CC3(CCCC3)C2)CCCC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C1CCCC1)N1CC2(CCCC2)C1
|
<SMILES>
CC1CC([NH2+]C2CN(C)CC2C)C1
<RANDOM_SMILES>
C1N(CC(C1[NH2+]C1CC(C1)C)C)C CN1CC(C(C1)[NH2+]C1CC(C1)C)C C1(CC(C1)[NH2+]C1CN(CC1C)C)C
<SELFIES>
[C][C][C][C][Branch1][=N][NH2+1][C][C][N][Branch1][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N]
<BRICS>
[15*]C1CN(C)CC1C [5*][NH2+][5*] [15*]C1CC(C)C1
<SCAFFOLD>
C1CC... |
<SMILES>
CC(C)CC(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(=O)[O-]
<RANDOM_SMILES>
CC(C)CC(=O)N1C(C(=O)NC(C([O-])=O)C)Cc2ccccc2C1 c1cccc2c1CN(C(C2)C(NC(C)C([O-])=O)=O)C(=O)CC(C)C C(C(NC(C1Cc2c(CN1C(=O)CC(C)C)cccc2)=O)C)([O-])=O
<SELFIES>
[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][... |
<SMILES>
Cc1cccc(OC(C)CCC[NH2+]CC(C)C)c1C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
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<SMILES>
N#Cc1cccc(COC(=O)C2CCCCN2C2=NS(=O)(=O)c3ccccc32)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(OCc1ccccc1)C1CCCCN1C1=NS(=O)(=O)c2ccccc21
|
<CANONICAL>
CCC(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C12OCC(C)(CO1)CO2
<RANDOMIZED>
C1(c2ccccc2-c2c1cccc2)COC(=O)NC(C(=O)CC)C12OCC(CO1)(C)CO2
|
<CANONICAL>
COc1cc(OC)cc(OCCNC2=[NH+]CCN2C)c1
<RANDOMIZED>
CN1C(NCCOc2cc(OC)cc(OC)c2)=[NH+]CC1
|
<CANONICAL>
CCOC1CCC2C(C)CCCC(O)C12C
<RANDOMIZED>
C12(C(O)CCCC(C2CCC1OCC)C)C
|
<CANONICAL>
O=C(Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)Nc1ccc2ccccc2c1
<RANDOMIZED>
c12c(n(CC(=O)Nc3ccc4c(cccc4)c3)cnc1ccc(c2)[N+]([O-])=O)=O
|
<CANONICAL>
CCN(CC)C(=O)c1ccc(C(=C2CC[NH+](Cc3cscn3)CC2)c2ccccc2N)cc1
<RANDOMIZED>
C(C)N(CC)C(c1ccc(cc1)C(=C1CC[NH+](CC1)Cc1cscn1)c1ccccc1N)=O
|
<SMILES>
O=C(NC(c1ccccc1)c1cccc(OCc2ccc(C3(C(=O)[O-])CCC(CCCC[NH2+]CC(O)c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2)c1)OC1C[NH+]2CCC1CC2
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCC([15*])([15*])CC1 [16*]c1ccc([16*])cc1 [3*]O[3*] [4*]CC([8*])O [16*]c1cccc([16*])c1 [4*]CCCC[8*] [5*]N[5*] [15*]C1C[NH+]2CCC1CC2 [16*]c1ccccc1 [4*]C[8*]
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<SMILES>
O=C(C[NH+]1CCC(C(=O)N2CCCC2C(=O)NCc2ccc(F)cc2)CC1)Nc1ccc(Cl)c(C(=O)N2CCOCC2)c1
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]1CCC([15*])CC1 [16*]c1ccc(F)cc1 [5*]N1CCCC1[13*] [5*]N[5*] [4*]C[8*] [5*]N1CCOCC1 [16*]c1ccc(Cl)c([16*])c1 [1*]C([6*])=O [1*]C(=O)C[4*]
|
<SMILES>
Cn1ccnc1C[NH+]1CCN(c2ncnc3sc4ccccc4c23)CC1
<RANDOM_SMILES>
C1CN(CC[NH+]1Cc1n(ccn1)C)c1ncnc2c1c1c(cccc1)s2 c12c(ncnc2sc2c1cccc2)N1CC[NH+](CC1)Cc1n(C)ccn1 c12ccccc2sc2c1c(ncn2)N1CC[NH+](CC1)Cc1nccn1C
<SELFIES>
[C][N][C][=C][N][=C][Ring1][Branch1][C][NH1+1][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=N][C][S][C... |
<SMILES>
COc1ccc2nc(-c3nc(N)n[nH]3)[nH]c2c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2[nH]c(-c3ncn[nH]3)nc2c1
|
<SMILES>
COc1cc(NC(=O)C2CC[NH+](CC(=O)Nc3cc(C(=O)Nc4ccc(F)cc4C)ccc3C)CC2)ccc1NC(=O)c1cccc(F)c1
<RANDOM_SMILES>
c1cc(NC(c2cc(F)ccc2)=O)c(OC)cc1NC(=O)C1CC[NH+](CC(Nc2c(C)ccc(c2)C(Nc2ccc(F)cc2C)=O)=O)CC1 c1(NC(c2cc(F)ccc2)=O)ccc(cc1OC)NC(=O)C1CC[NH+](CC1)CC(Nc1cc(ccc1C)C(Nc1c(C)cc(cc1)F)=O)=O C1(CC[NH+](CC1)CC(=O)Nc1cc(... |
<SMILES>
CC1CCC2C(C)(C)C3CC12CCC3CO
<BRICS>
[MASK]
<ANSWER>
[8*]CO [15*]C1CCC23CC1C(C)(C)C2CCC3C
|
<SMILES>
CCCN(C(=O)c1ccc(Cl)cn1)C1CCC([NH3+])CC1
<RANDOM_SMILES>
c1(Cl)cnc(cc1)C(N(CCC)C1CCC(CC1)[NH3+])=O [NH3+]C1CCC(N(C(c2ccc(Cl)cn2)=O)CCC)CC1 n1cc(Cl)ccc1C(N(C1CCC([NH3+])CC1)CCC)=O
<SELFIES>
[C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][C][C][Branch1][... |
<SMILES>
CC1CCCC(CCl)([NH2+]C(C)C)C1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCCCC1
|
<SMILES>
COc1ccccc1NC(=S)NN=C1Cc2ccccc2C1
<SCAFFOLD>
[MASK]
<ANSWER>
S=C(NN=C1Cc2ccccc2C1)Nc1ccccc1
|
<SMILES>
CC(=O)OCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(OC(C)C)c(C)c2)C(C)=C(C#N)C1=O
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])c(C)c1 [4*]CCC[8*] [1*]C(C)=O [3*]O[3*] [4*]C(C)C [7*]C1C(=O)N([10*])C(=O)C(C#N)=C1C [16*]c1ccccc1 [7*]C[8*] [9*]n1cc([16*])c([14*])n1
|
<SMILES>
N#CCCc1cccc(OC(F)F)c1C=CC(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[8*]CCC#N [7*]CC(=O)[O-] [7*]C[8*] [16*]c1cccc([16*])c1[16*] [3*]OC(F)F
|
<SMILES>
C=CCOC(=O)C(C)C(c1ccc(Cl)cc1)N1C(=O)c2cc(C(O)(CC)C3CCOCC3)cc(F)c2C1(OC)c1ccc(Cl)cc1
<BRICS>
[MASK]
<ANSWER>
[4*]C1(c2ccc(Cl)cc2)c2c(F)cc([16*])cc2C(=O)N1[10*] [8*]C([8*])(O)CC [3*]O[3*] [15*]C1CCOCC1 [1*]C(=O)C(C)C([8*])[8*] [4*]CC=C [16*]c1ccc(Cl)cc1 [3*]OC
|
<CANONICAL>
CN1CC2=C(C1=O)c1ccccc1C[NH2+]2
<RANDOMIZED>
C12CN(C)C(C=1c1c(cccc1)C[NH2+]2)=O
|
<SMILES>
CCCCNC(=O)Cn1cnc(-c2ccc(OC)cc2)cc1=O
<RANDOM_SMILES>
C(CCC)NC(Cn1cnc(cc1=O)-c1ccc(cc1)OC)=O c1(OC)ccc(-c2cc(=O)n(cn2)CC(=O)NCCCC)cc1 c1c(ccc(OC)c1)-c1ncn(c(=O)c1)CC(=O)NCCCC
<SELFIES>
[C][C][C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][... |
<SMILES>
CCOc1ccc(OCC)c(NC(=O)C[NH+](C)Cc2cccc(C#N)c2)c1
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]([5*])C [16*]c1ccc([16*])c([16*])c1 [4*]CC [3*]O[3*] [16*]c1cccc(C#N)c1 [5*]N[5*] [4*]C[8*] [1*]C(=O)C[4*]
|
<SMILES>
CC1CCCCC1(C[NH3+])Nc1nn(C)c(=O)n(C)c1=O
<RANDOM_SMILES>
Cn1c(=O)n(nc(NC2(C[NH3+])C(C)CCCC2)c1=O)C n1(C)nc(NC2(C[NH3+])CCCCC2C)c(=O)n(C)c1=O Cn1c(n(C)nc(NC2(C[NH3+])C(C)CCCC2)c1=O)=O
<SELFIES>
[C][C][C][C][C][C][C][Ring1][=Branch1][Branch1][Ring1][C][NH3+1][N][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][N][... |
<SMILES>
CC(=O)N(CCNC(=O)Cc1cccc(F)c1)c1c(C)cc(C)cc1C
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cc1ccccc1)NCCNc1ccccc1
|
<SMILES>
CCC(C)C(NC(=O)N(Cc1ccc(O)cc1)C1CC1)C(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CNC2CC2)cc1
|
<SMILES>
CC1(CCNc2ncncc2Br)CC1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [14*]c1ncncc1Br [15*]C1(C)CC1 [4*]CC[8*]
|
<SMILES>
CC(CC(=O)N1CCC(c2ccccc2Cl)N1c1ccccc1Cl)C(=O)OC(C)(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C2CCNN2c2ccccc2)cc1
|
<CANONICAL>
CCOC(=O)c1c(C)n(NC(C)=O)c2ccc(C)cc12
<RANDOMIZED>
C(OCC)(=O)c1c2c(n(NC(=O)C)c1C)ccc(c2)C
|
<SMILES>
CNC(=O)C1CCCCN1C(=O)c1sc(-c2ccc(C)o2)nc1C
<BRICS>
[MASK]
<ANSWER>
[5*]NC [14*]c1nc(C)c([14*])s1 [14*]c1ccc(C)o1 [5*]N1CCCCC1[13*] [1*]C([6*])=O
|
<SMILES>
CC(C(=O)C1[NH2+]CC1Oc1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1)[NH+](C)C
<RANDOM_SMILES>
N(C(=O)N1CC(C1)c1cccnc1)c1ccc(cc1)OC1C([NH2+]C1)C(C(C)[NH+](C)C)=O N(c1ccc(cc1)OC1C[NH2+]C1C(C(C)[NH+](C)C)=O)C(=O)N1CC(C1)c1cnccc1 CC(C(=O)C1C(Oc2ccc(NC(N3CC(c4cnccc4)C3)=O)cc2)C[NH2+]1)[NH+](C)C
<SELFIES>
[C][C][Branch2][Ring2]... |
<SMILES>
CC(O)c1ccc(N(CC#N)CC#N)cc1O
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
CCCC(CCNc1ccncn1)CCC(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [4*]CCC(CCC)CCC(=O)[O-] [14*]c1ccncn1
|
<SMILES>
Cn1c(C(=O)NC2CC[NH2+]CC2)cc2ccccc21
<RANDOM_SMILES>
n1(C)c(C(NC2CC[NH2+]CC2)=O)cc2c1cccc2 C1CC(CC[NH2+]1)NC(=O)c1n(C)c2ccccc2c1 O=C(c1n(C)c2c(cccc2)c1)NC1CC[NH2+]CC1
<SELFIES>
[C][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][NH2+1][C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2... |
<CANONICAL>
O=C1CC(=Nc2ccc3[nH]ncc3c2)OC1=Cc1cnc2[nH]cccc1-2
<RANDOMIZED>
c1cc2c(cnc-2[nH]c1)C=C1C(=O)CC(O1)=Nc1ccc2c(cn[nH]2)c1
|
<SMILES>
CCCCCCOc1cccc2cc(C(=O)[O-])ccc12
<BRICS>
[MASK]
<ANSWER>
[4*]CCCCCC [3*]O[3*] [6*]C(=O)[O-] [16*]c1ccc2c([16*])cccc2c1
|
<SMILES>
CCCCCc1ccc(C2CCC(c3ccc(CCC)c(F)c3)CC2(F)F)c(F)c1F
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCC([15*])C(F)(F)C1 [8*]CCC [16*]c1ccc([16*])c(F)c1 [8*]CCCCC [16*]c1ccc([16*])c(F)c1F
|
<SMILES>
O=C([O-])c1cnc(C(=O)NCCCCc2ccc([N+](=O)[O-])cc2)cn1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCCCCc1ccccc1)c1cnccn1
|
<SMILES>
Cc1ncsc1CCNC(=O)c1ccc2c(c1)nc(N1CCOCC1)n2C
<BRICS>
[MASK]
<ANSWER>
[4*]CC[8*] [14*]c1nc2cc([16*])ccc2n1C [14*]c1scnc1C [5*]N[5*] [5*]N1CCOCC1 [1*]C([6*])=O
|
<SMILES>
C[n+]1noc(O)c1-c1c(C#N)c(N)nc(SCC(=O)Nc2ccc3c(c2)OCO3)c1C#N
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CSc1cc(-c2con[nH+]2)ccn1)Nc1ccc2c(c1)OCO2
|
<CANONICAL>
O=C(NC(CO)CO)c1c(I)c(C(=O)NC(CO)CO)c(I)c(-n2c(=O)n(-c3c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)N(O)C(CO)CO)c3I)c(=O)n(-c3c(I)c(C(=O)N(O)C(CO)CO)c(I)c(C(=O)N(O)C(CO)CO)c3I)c2=O)c1I
<RANDOMIZED>
C(O)C(CO)NC(=O)c1c(I)c(-n2c(n(c(=O)n(c2=O)-c2c(c(c(c(c2I)C(=O)N(O)C(CO)CO)I)C(=O)NC(CO)CO)I)-c2c(I)c(c(I)c(C(=O)N(C(CO)CO)O... |
<CANONICAL>
Cc1ccoc1C(=O)N1Cc2ccnn2C(CNS(C)(=O)=O)C1
<RANDOMIZED>
c1(occc1C)C(=O)N1Cc2n(C(C1)CNS(=O)(C)=O)ncc2
|
<SMILES>
CC(C)[NH2+]CCN1CCN([N+]([O-])=NNc2ccnc(Cl)n2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc(NN=[NH+]N2CCNCC2)ncn1
|
<SMILES>
COc1cc(N)c(C)cc1N=C1C=CC([NH+](C)C)=CC1=NC(C)=O
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc(N)c(C)cc1N=C1C=CC([NH+](C)C)=CC1=NC(C)=O [3*]OC
|
<SMILES>
OCC(CCC(CCc1ccccc1)C(O)C(CO)Oc1ccccc1)c1ccccc1
<BRICS>
[MASK]
<ANSWER>
[4*]C(CO)C(O)C(CC[8*])CCC([8*])CO [3*]O[3*] [16*]c1ccccc1
|
<SMILES>
C[NH+](Cc1nnnn1C1CC1)C1(CC(=O)[O-])CCCCC1
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]([5*])C [15*]C1CC1 [8*]CC(=O)[O-] [4*]C[8*] [4*]C1([15*])CCCCC1 [9*]n1nnnc1[14*]
|
<SMILES>
Cc1ccc(C)c(C([O-])=C2C(=O)C(=O)N(c3nnc(SCc4ccc(F)cc4)s3)C2c2ccc(I)cc2)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(I)cc1 [16*]c1cc(C)ccc1C [11*]S[11*] [7*]C([8*])[O-] [16*]c1ccc(F)cc1 [14*]c1nnc([14*])s1 [4*]C[8*] [7*]C1C(=O)C(=O)N([10*])C1[13*]
|
<SMILES>
COc1ccc2nc3c4ccc(Cl)cc4[nH]cc-3c2c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2c3c[nH]c4ccccc4c-3nc2c1
|
<SMILES>
CCC1C(C2CCCCC2)C2C3CCCNC3NC2[NH+]1C(C)(C)C
<RANDOM_SMILES>
C1CCCC(C1)C1C([NH+](C2C1C1C(NCCC1)N2)C(C)(C)C)CC C12C(NCCC2)NC2C1C(C1CCCCC1)C([NH+]2C(C)(C)C)CC C12C(C(C3CCCCC3)C([NH+]2C(C)(C)C)CC)C2CCCNC2N1
<SELFIES>
[C][C][C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][N][C][Ring1][=... |
<SMILES>
[NH3+]Cc1c(F)cccc1Oc1cc(=O)[nH]c(C2CC2)n1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [3*]O[3*] [16*]c1cccc(F)c1[16*] [14*]c1cc(=O)[nH]c([14*])n1 [8*]C[NH3+]
|
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