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<CANONICAL>
CC1=C(C(O)CCC(=Cc2cc(Br)ccc2O)c2ccccc2)C(CO)C2C(=O)N(C3CCCCC3)C(=O)C2C1
<RANDOMIZED>
c1cccc(c1)C(=Cc1cc(Br)ccc1O)CCC(C1=C(CC2C(C(=O)N(C3CCCCC3)C2=O)C1CO)C)O
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<SMILES>
COc1cccc(-c2cc(-c3ccccc3)c(C)o2)c1
<RANDOM_SMILES>
c1(ccccc1)-c1c(oc(-c2cccc(OC)c2)c1)C c1ccc(cc1-c1oc(c(c1)-c1ccccc1)C)OC c1c(OC)cccc1-c1oc(c(-c2ccccc2)c1)C
<SELFIES>
[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][O][Ri... |
<SMILES>
COC(=O)CC(C)OC(=O)c1cc(-c2c(Cl)cc(Cl)cc2Cl)ccc1[N+](=O)[O-]
<RANDOM_SMILES>
C(OC(c1cc(-c2c(Cl)cc(Cl)cc2Cl)ccc1[N+](=O)[O-])=O)(CC(=O)OC)C C(C(OC(c1cc(ccc1[N+]([O-])=O)-c1c(Cl)cc(Cl)cc1Cl)=O)C)C(=O)OC c1c(C(OC(CC(=O)OC)C)=O)c(ccc1-c1c(Cl)cc(cc1Cl)Cl)[N+]([O-])=O
<SELFIES>
[C][O][C][=Branch1][C][=O][C][C][Bra... |
<SMILES>
COn1c(NC(C)c2ccc(Cl)cc2)nc2c(c1=O)CN(C(=O)COc1ccc(N)cc1)CC2
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COc1ccccc1)N1CCc2nc(NCc3ccccc3)[nH]c(=O)c2C1
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<SMILES>
CC(C)N(Cc1ccccc1)C(=O)CC[NH+]1CCN(c2ccccn2)CC1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccccn1 [5*]N1CC[NH+]([5*])CC1 [4*]C(C)C [1*]C(=O)CC[4*] [4*]C[8*] [16*]c1ccccc1 [5*]N([5*])[5*]
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<SMILES>
CNc1nc(C(OC)C2CC2)ns1
<SCAFFOLD>
[MASK]
<ANSWER>
c1nc(CC2CC2)ns1
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<CANONICAL>
CCN(CCO)c1ccc(C[NH2+]CC(=O)[O-])cc1OC(C)C
<RANDOMIZED>
CC(Oc1c(ccc(c1)C[NH2+]CC(=O)[O-])N(CCO)CC)C
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<CANONICAL>
COc1ccc(-n2nnc(N)c2C(C)(C)C)c([N+](=O)[O-])c1
<RANDOMIZED>
c1(cc([N+]([O-])=O)c(-n2c(C(C)(C)C)c(nn2)N)cc1)OC
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<SMILES>
C[NH2+]C(COC)Cc1ccc([N+](=O)[O-])cc1C(F)F
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([N+](=O)[O-])cc1[16*] [5*][NH2+]C [4*]CC([4*])C[8*] [8*]C(F)F [3*]OC
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<SMILES>
CN(Cc1cc([N+](=O)[O-])ccc1N)CC(F)(F)F
<BRICS>
[MASK]
<ANSWER>
[4*]CC(F)(F)F [4*]C[8*] [5*]N([5*])C [16*]c1cc([N+](=O)[O-])ccc1N
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<SMILES>
Cc1nn(-c2ccncc2)cc1CN1CCCc2[nH]ncc21
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc(-n2cc(CN3CCCc4[nH]ncc43)cn2)ccn1
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<SMILES>
COc1ccccc1C(O)(c1ccccc1OC)C([NH3+])c1ccccc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [16*]c1ccccc1 [3*]OC [8*]C([NH3+])C([8*])([8*])O
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<SMILES>
COc1cccc(-c2cc(-c3ccccc3)nc(SC(C)C(=O)Nc3ccc(C(=O)C=Cc4cccs4)cc3)c2C#N)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CSc1cc(-c2ccccc2)cc(-c2ccccc2)n1)Nc1ccc(C(=O)C=Cc2cccs2)cc1
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<CANONICAL>
COCc1nc(-c2ccc(C(C)(C)C)cc2)nc(N)c1Br
<RANDOMIZED>
c1(C(C)(C)C)ccc(-c2nc(COC)c(c(n2)N)Br)cc1
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<SMILES>
CC(=O)OC1CC2CON(C)C2C2OC(C)(C)OC12
<BRICS>
[MASK]
<ANSWER>
[1*]C(C)=O [3*]O[3*] [15*]C1CC2CON(C)C2C2OC(C)(C)OC12
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<SMILES>
Cc1cc(I)ccc1NC(=O)C1CC[NH+](Cc2nc(-c3ccc(Br)cc3)no2)CC1
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]1CCC([15*])CC1 [16*]c1ccc(Br)cc1 [16*]c1ccc(I)cc1C [5*]N[5*] [4*]C[8*] [14*]c1noc([14*])n1 [1*]C([6*])=O
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<CANONICAL>
Cc1ccc(C(=O)Nc2cc(F)ccc2F)cc1NC(=O)C[NH+]1CCC(C(=O)NC(C)C(=O)Nc2ccc(F)c(NC(=O)c3ccccc3F)c2)CC1
<RANDOMIZED>
Fc1ccc(F)cc1NC(c1cc(NC(=O)C[NH+]2CCC(CC2)C(=O)NC(C(=O)Nc2cc(NC(c3c(F)cccc3)=O)c(F)cc2)C)c(C)cc1)=O
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<SMILES>
CCC(C)[NH2+]CCOc1ccc(OC(F)(F)F)c(Br)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
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<SMILES>
COC(=O)c1sc(N(CC2CC2)CC2CC2)nc1Cl
<RANDOM_SMILES>
C1CC1CN(CC1CC1)c1sc(C(OC)=O)c(n1)Cl C1C(CN(CC2CC2)c2nc(Cl)c(C(OC)=O)s2)C1 C(N(CC1CC1)c1nc(Cl)c(s1)C(OC)=O)C1CC1
<SELFIES>
[C][O][C][=Branch1][C][=O][C][S][C][Branch1][S][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][Ring1][=N][C][=Ring1]... |
<SMILES>
COc1ccc(S(=O)(=O)c2cc3c(cc2NC(=O)C2CCCCC2)n(C)c(=O)n3C)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(S(=O)(=O)c2cc3c(cc2[16*])n(C)c(=O)n3C)cc1 [15*]C1CCCCC1 [5*]N[5*] [1*]C([6*])=O [3*]OC
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<SMILES>
CCCCc1ccc(S(=O)(=O)Nc2cc(CCCOC)nn2-c2ccccc2C)cc1
<BRICS>
[MASK]
<ANSWER>
[9*]n1nc([14*])cc1[14*] [12*]S(=O)(=O)c1ccc([16*])cc1 [4*]CCC[8*] [5*]N[5*] [16*]c1ccccc1C [3*]OC [8*]CCCC
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<SMILES>
COc1ccccc1CC(C)NC(=O)c1cncc(O)c1
<RANDOM_SMILES>
c1ccc(OC)c(CC(C)NC(c2cc(cnc2)O)=O)c1 c1cccc(c1OC)CC(C)NC(=O)c1cncc(c1)O O(c1ccccc1CC(C)NC(=O)c1cc(O)cnc1)C
<SELFIES>
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
... |
<CANONICAL>
Cn1c(-c2ccco2)nc(OC(=O)[O-])c([O-])c1=O
<RANDOMIZED>
Cn1c(nc(c([O-])c1=O)OC([O-])=O)-c1ccco1
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<CANONICAL>
CC(CN1CCS(=O)(=O)C(C)C1)CN1CCS(=O)(=O)C(C)C1
<RANDOMIZED>
C(N1CCS(=O)(C(C1)C)=O)C(C)CN1CCS(=O)(C(C1)C)=O
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<SMILES>
C=C(O)c1sc(-c2ccccc2)cc1N(C(=C)C1CCC(C)CC1)C(C)C[NH3+]
<RANDOM_SMILES>
[NH3+]CC(N(c1c(C(=C)O)sc(c1)-c1ccccc1)C(=C)C1CCC(CC1)C)C s1c(-c2ccccc2)cc(c1C(=C)O)N(C(C)C[NH3+])C(=C)C1CCC(C)CC1 c1ccccc1-c1sc(c(N(C(=C)C2CCC(CC2)C)C(C[NH3+])C)c1)C(=C)O
<SELFIES>
[C][=C][Branch1][C][O][C][S][C][Branch1][=Branch2][C][=C... |
<CANONICAL>
CCC(C(=O)[O-])[NH+](C)Cc1cn(C)nc1C(C)(C)C
<RANDOMIZED>
[NH+](C(CC)C([O-])=O)(C)Cc1cn(nc1C(C)(C)C)C
|
<SMILES>
CC1CCC(C[NH3+])N(CC(N)=O)C1C
<RANDOM_SMILES>
C(C1CCC(C)C(N1CC(=O)N)C)[NH3+] C1(C)N(C(CCC1C)C[NH3+])CC(=O)N C(C(N)=O)N1C(C)C(CCC1C[NH3+])C
<SELFIES>
[C][C][C][C][C][Branch1][Ring1][C][NH3+1][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Ring1][N][C]
<BRICS>
[4*]CC(N)=O [5*]N1C([13*])CCC(C)C1C [8*]C[NH3+... |
<CANONICAL>
CCc1ccc(Br)cc1C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
<RANDOMIZED>
O=C1C(C(C(C)(C(C1c1cc(ccc1CC)Br)=O)C)=O)(C)C
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<CANONICAL>
CCCCCCCCCCCCS(=O)(=O)CC[Sn](C)(C)C
<RANDOMIZED>
C(CCCCS(C[CH2][Sn]([CH3])([CH3])[CH3])(=O)=O)CCCCCCC
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<SMILES>
O=C(NCC1CCCCO1)c1cc(Cl)cc(Br)c1
<RANDOM_SMILES>
C1CCOC(C1)CNC(c1cc(cc(Cl)c1)Br)=O O1C(CNC(c2cc(cc(Br)c2)Cl)=O)CCCC1 c1(cc(Cl)cc(c1)Br)C(=O)NCC1CCCCO1
<SELFIES>
[O][=C][Branch1][O][N][C][C][C][C][C][C][O][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Br][=C][Ring1][Branch2]
<BRICS>
[16*]c1cc... |
<SMILES>
Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(CC(=O)[O-])ccc2n1
<RANDOM_SMILES>
c1c2CN(C(c3c4cc(ccc4nc(N)n3)CC(=O)[O-])=O)Cc2ccc1 c1c2c(ccc1)CN(C(=O)c1nc(nc3c1cc(cc3)CC(=O)[O-])N)C2 [O-]C(Cc1ccc2c(c1)c(C(=O)N1Cc3c(C1)cccc3)nc(n2)N)=O
<SELFIES>
[N][C][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][... |
<SMILES>
CCC1(CC)NC(=O)N(CC(O)COc2ccc(C(C)(C)c3ccccc3)cc2)C1=O
<BRICS>
[MASK]
<ANSWER>
[10*]N1C(=O)NC([13*])([13*])C1=O [4*]CC(O)C[8*] [16*]c1ccc([16*])cc1 [3*]O[3*] [16*]c1ccccc1 [8*]CC [8*]C([8*])(C)C
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<CANONICAL>
COc1ccc(OC)c(NC(N)=[NH+]Cc2ccc(OC3CCCCC3)cc2)c1
<RANDOMIZED>
c1(cc(ccc1OC)OC)NC(=[NH+]Cc1ccc(cc1)OC1CCCCC1)N
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<SMILES>
Cc1cc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1
<BRICS>
[MASK]
<ANSWER>
[14*]c1nc(C)cc(N)n1 [16*]c1ccccc1 [5*]N[5*] [16*]c1ccc([16*])cc1
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<SMILES>
COc1cccc(C2CC2C(=O)NCc2cc(C(=O)[O-])c(C)o2)c1
<RANDOM_SMILES>
o1c(c(cc1CNC(=O)C1C(c2cccc(OC)c2)C1)C(=O)[O-])C C1C(c2cc(OC)ccc2)C1C(NCc1cc(c(o1)C)C(=O)[O-])=O [O-]C(c1cc(oc1C)CNC(C1CC1c1cccc(c1)OC)=O)=O
<SELFIES>
[C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][... |
<SMILES>
COc1ccc(Br)c(C(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1ccccc1)N1CCCN(S(=O)(=O)c2cn[nH]c2)CC1
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<SMILES>
C[Si](C)(C)OP(=O)(OCO)OCOP(=O)(OCO)O[Si](C)(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
|
<CANONICAL>
CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OS(=O)(=O)c1cc(F)ccc1OC
<RANDOMIZED>
O(CC)C(=O)c1nn(c(=O)cc1OS(=O)(=O)c1c(ccc(c1)F)OC)-c1ccc(C)cc1
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<SMILES>
Cc1nn(C[NH+]2CC(C)OCC2C)c(=S)n1C
<SCAFFOLD>
[MASK]
<ANSWER>
S=c1[nH]cnn1C[NH+]1CCOCC1
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<SMILES>
CC(=O)C=Cc1c(C)[nH]c(C)c1C=O
<RANDOM_SMILES>
Cc1c(c(C=CC(C)=O)c(C)[nH]1)C=O CC(=O)C=Cc1c(c(C)[nH]c1C)C=O c1([nH]c(C)c(C=O)c1C=CC(C)=O)C
<SELFIES>
[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][NH1][C][Branch1][C][C][=C][Ring1][#Branch1][C][=O]
<BRICS>
[16*]c1c(C)[nH]c(C)c1C=O [7*]C[8*] [7*]CC(C)=O
<... |
<SMILES>
[NH3+]C1CC([NH2+]CCc2ccc(F)cc2)C1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(F)cc1 [15*]C1CC([NH3+])C1 [4*]CC[8*] [5*][NH2+][5*]
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<SMILES>
O=C(NCc1nc2ccccc2[nH]1)c1cc(C2CC2)on1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [14*]c1nc2ccccc2[nH]1 [5*]N[5*] [4*]C[8*] [14*]c1cc([14*])on1 [1*]C([6*])=O
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<SMILES>
Cc1ccc(C2OC(=O)N(C)C2C[NH3+])c(C)c1
<RANDOM_SMILES>
Cc1cc(C)c(C2C(N(C(O2)=O)C)C[NH3+])cc1 CN1C(OC(C1C[NH3+])c1ccc(cc1C)C)=O [NH3+]CC1C(c2c(cc(cc2)C)C)OC(N1C)=O
<SELFIES>
[C][C][=C][C][=C][Branch1][S][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][C][NH3+1][C][Branch1][C][C][=C][Ring1][S]
<... |
<SMILES>
CCCCN1C2=C(C=CC(=C(C#N)C#N)c3ccccc3)CCCC2(C)c2ccccc21
<RANDOM_SMILES>
c12c(cccc2)C2(C)C(N1CCCC)=C(CCC2)C=CC(c1ccccc1)=C(C#N)C#N C(CC)CN1C2C(CCCC=2C=CC(=C(C#N)C#N)c2ccccc2)(C)c2ccccc21 C(N1C2C(C)(CCCC=2C=CC(c2ccccc2)=C(C#N)C#N)c2ccccc12)CCC
<SELFIES>
[C][C][C][C][N][C][=C][Branch2][Ring1][Branch1][C][=C][C][... |
<CANONICAL>
COc1cccc(N2C(=O)C(O)=C(c3cccc4ccccc34)C2c2cccc(OC)c2OC)c1
<RANDOMIZED>
C1(N(C(=O)C(=C1c1c2c(cccc2)ccc1)O)c1cccc(c1)OC)c1c(c(OC)ccc1)OC
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<SMILES>
CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC)CC3)cc2)cc1Br
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NC(=S)Nc1ccc(N2CCNCC2)cc1)c1ccccc1
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<CANONICAL>
C[NH2+]C(Cc1[nH]cc[nH+]1)c1ccc(F)c2ccccc12
<RANDOMIZED>
c1c[nH]c(CC(c2c3c(c(cc2)F)cccc3)[NH2+]C)[nH+]1
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<SMILES>
N#Cc1ccccc1N1C=CN(c2ccccc2C#N)C1
<RANDOM_SMILES>
N#Cc1ccccc1N1CN(C=C1)c1ccccc1C#N c1(N2C=CN(C2)c2c(cccc2)C#N)c(cccc1)C#N c1(N2C=CN(c3c(C#N)cccc3)C2)c(C#N)cccc1
<SELFIES>
[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][Ring1][=N]
<BRICS>... |
<SMILES>
CC1CCC(CNC(=O)c2nn(C)cc2N)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCC1CCCCC1)c1cc[nH]n1
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<CANONICAL>
CC(CNc1cccc(-c2cccc(C(=O)[O-])n2)c1)[NH2+]CC(O)c1cccc(Cl)c1
<RANDOMIZED>
c1ccc(cc1C(C[NH2+]C(C)CNc1cccc(c1)-c1cccc(C(=O)[O-])n1)O)Cl
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<SMILES>
COc1ccc(CN2C(=O)C(=Cc3ccc(OCc4ccc(C)cc4)c(OC)c3)SC2=S)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1C(=Cc2ccc(OCc3ccccc3)cc2)SC(=S)N1Cc1ccccc1
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<CANONICAL>
CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2ccccc2F)c1
<RANDOMIZED>
c1nn(-c2c(F)cccc2)c2ccc(CNC(C(CCC)CCC)=O)cc12
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<SMILES>
COC(=O)C(C)([NH3+])CC(C)[NH+](C)C1CCC(C)(C)CC1
<RANDOM_SMILES>
O(C(C(CC([NH+](C)C1CCC(C)(C)CC1)C)([NH3+])C)=O)C CC(CC(C)(C(OC)=O)[NH3+])[NH+](C1CCC(CC1)(C)C)C CC1(C)CCC(CC1)[NH+](C)C(CC([NH3+])(C)C(OC)=O)C
<SELFIES>
[C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][NH3+1][C][C][Branch1][C][C][NH1+1][... |
<SMILES>
O=C(Nc1c(O)cccc1O)c1cccc([N+](=O)[O-])c1
<RANDOM_SMILES>
O=[N+]([O-])c1cc(ccc1)C(Nc1c(O)cccc1O)=O c1c(c(NC(c2cccc([N+](=O)[O-])c2)=O)c(O)cc1)O c1c(cc([N+]([O-])=O)cc1)C(Nc1c(cccc1O)O)=O
<SELFIES>
[O][=C][Branch1][=C][N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][Branch1][=Branc... |
<SMILES>
CC1=C(c2ccccc2)S(=O)(=O)N(CC(=O)N2CCc3ccccc32)C1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CN1C(=O)C=C(c2ccccc2)S1(=O)=O)N1CCc2ccccc21
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<CANONICAL>
COc1ccc(N2CCN(c3ccc4ccccc4n3)CC2)cc1F
<RANDOMIZED>
c1c(N2CCN(c3ccc4c(n3)cccc4)CC2)cc(F)c(c1)OC
|
<SMILES>
C[NH+]1C2(O)C(O)(O)C(O)(O)C(O)(O)C1(O)C(O)(O)C(O)(NC(=O)c1[nH]n(C(O)(O)O)c3c([O-])c(=O)c([O-])c([O-])c1-3)C2(O)O
<BRICS>
[MASK]
<ANSWER>
[9*]n1[nH]c([14*])c2c([O-])c([O-])c(=O)c([O-])c1-2 [8*]C(O)(O)O [5*]N[5*] [1*]C([6*])=O [15*]C1(O)C(O)(O)C2(O)[NH+](C)C(O)(C1(O)O)C(O)(O)C(O)(O)C2(O)O
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<SMILES>
CN1CCN(C(=O)CC[NH2+]C2CC2)c2ccccc21
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)CC[4*] [15*]C1CC1 [5*][NH2+][5*] [5*]N1CCN(C)c2ccccc21
|
<CANONICAL>
Cc1ccc(Cl)c2sc(N(CC3CCCO3)C(=O)Cc3ccc(S(C)(=O)=O)cc3)nc12
<RANDOMIZED>
C1CCOC1CN(c1sc2c(ccc(C)c2n1)Cl)C(Cc1ccc(S(C)(=O)=O)cc1)=O
|
<SMILES>
CCCC#CCCCC1CCC(=O)C1CCCCC(C)(C)C(O)C(=O)[O-]
<RANDOM_SMILES>
[O-]C(=O)C(O)C(CCCCC1C(=O)CCC1CCCC#CCCC)(C)C C([O-])(=O)C(C(C)(C)CCCCC1C(CCC1CCCC#CCCC)=O)O C(CCC1C(CCC1CCCC#CCCC)=O)CC(C)(C)C(O)C([O-])=O
<SELFIES>
[C][C][C][C][#C][C][C][C][C][C][C][C][=Branch1][C][=O][C][Ring1][=Branch1][C][C][C][C][C][Branch1]... |
<SMILES>
Cc1ccccc1NC(=O)c1ccc(NC(=O)CNC(=O)C2CC[NH+](CC(=O)Nc3ccc(Cl)c(C(=O)NCC(C)C)c3)CC2)cc1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CNC(=O)C1CC[NH+](CC(=O)Nc2ccccc2)CC1)Nc1ccc(C(=O)Nc2ccccc2)cc1
|
<SMILES>
C=CC1CC1(NC(=O)OCCCC)C(=O)[O-]
<RANDOM_SMILES>
C1(C=C)CC1(C(=O)[O-])NC(=O)OCCCC C(C1(CC1C=C)NC(OCCCC)=O)([O-])=O C(OC(=O)NC1(C(C=C)C1)C([O-])=O)CCC
<SELFIES>
[C][=C][C][C][C][Ring1][Ring1][Branch1][O][N][C][=Branch1][C][=O][O][C][C][C][C][C][=Branch1][C][=O][O-1]
<BRICS>
[4*]C1([15*])CC1C=C [3*]O[3*] [5*]N... |
<CANONICAL>
CCOC(=O)CNC(=O)Cc1cccnc1
<RANDOMIZED>
O=C(CNC(Cc1cccnc1)=O)OCC
|
<SMILES>
CSCCC(NC(=O)C(Cc1ccc(-c2ccccc2)cc1)CC(COc1ccccc1)C(=O)[O-])C(=O)[O-]
<RANDOM_SMILES>
c1c(CC(CC(COc2ccccc2)C([O-])=O)C(NC(CCSC)C([O-])=O)=O)ccc(-c2ccccc2)c1 C(CC(COc1ccccc1)C([O-])=O)(Cc1ccc(cc1)-c1ccccc1)C(=O)NC(C([O-])=O)CCSC c1(CC(CC(COc2ccccc2)C([O-])=O)C(NC(C([O-])=O)CCSC)=O)ccc(cc1)-c1ccccc1
<SELFIES>
... |
<SMILES>
Nn1c(SCC(=O)NCCc2ccccc2)nnc1-c1cccnc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CSc1nnc(-c2cccnc2)[nH]1)NCCc1ccccc1
|
<SMILES>
CC1C(C[NH+]2CCCC2C(=O)OC(C)(C)C)OC(c2ccc(-c3cccc(CNC(=O)Nc4ccc(Oc5ccccc5)cc4)c3)cc2)OC1c1ccc(CO)cc1
<RANDOM_SMILES>
O(c1ccccc1)c1ccc(cc1)NC(=O)NCc1cccc(-c2ccc(cc2)C2OC(c3ccc(cc3)CO)C(C(O2)C[NH+]2CCCC2C(=O)OC(C)(C)C)C)c1 O1C(OC(C[NH+]2CCCC2C(=O)OC(C)(C)C)C(C1c1ccc(CO)cc1)C)c1ccc(-c2cc(ccc2)CNC(Nc2ccc(cc2)Oc2c... |
<SMILES>
CCC(C)C[NH+](C)CCCC(O)(CC)C[NH3+]
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]([5*])C [4*]CC(C)CC [4*]CCCC(O)(CC)C[NH3+]
|
<SMILES>
CSc1cc(NCC2CCC(Cl)C2)ncn1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc(NCC2CCCC2)ncn1
|
<SMILES>
CNS(=O)(=O)Cc1ccccc1CNC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
<RANDOM_SMILES>
Oc1c(C(C)(C)C)cc(cc1C(C)(C)C)CCC(NCc1c(CS(=O)(NC)=O)cccc1)=O C(c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)CC(=O)NCc1ccccc1CS(NC)(=O)=O c1c(cc(c(c1C(C)(C)C)O)C(C)(C)C)CCC(NCc1ccccc1CS(=O)(NC)=O)=O
<SELFIES>
[C][N][S][=Branch1][C][=O][=Branch1]... |
<CANONICAL>
Clc1cc(Cl)cc([N+]2=Cc3cccc4ccn(c34)C2)c1
<RANDOMIZED>
Clc1cc(cc([N+]2=Cc3cccc4ccn(c34)C2)c1)Cl
|
<SMILES>
COc1ccc(OC)c(CC(=O)Nc2ccc(Cl)cn2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cc1ccccc1)Nc1ccccn1
|
<SMILES>
CC1(C)CC(NC(=O)CSc2nc(=O)c(C(C)(C)C)n[nH]2)CC(C)(C)[NH2+]1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC(C)(C)[NH2+]C(C)(C)C1 [11*]S[11*] [8*]C(C)(C)C [5*]N[5*] [14*]c1nc(=O)c([14*])n[nH]1 [1*]C(=O)C[4*]
|
<SMILES>
C=C=C(F)C(F)C(F)(C(F)(F)F)C(F)(F)F
<BRICS>
[MASK]
<ANSWER>
C=C=C(F)C(F)C(F)(C(F)(F)F)C(F)(F)F
|
<SMILES>
CC(C)(CO)NC(=S)NCCc1cccc(Cl)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<CANONICAL>
Cc1cc2nc(C)c(CCC(=O)OC(C)C(=O)Nc3cccc(C#N)c3)c(C)n2n1
<RANDOMIZED>
c1(C#N)cc(ccc1)NC(=O)C(OC(CCc1c(n2nc(C)cc2nc1C)C)=O)C
|
<SMILES>
CCN(CC)CC[NH2+]Cc1cccn1-c1nccs1
<RANDOM_SMILES>
[NH2+](CCN(CC)CC)Cc1n(ccc1)-c1sccn1 c1cnc(-n2c(ccc2)C[NH2+]CCN(CC)CC)s1 c1sc(-n2cccc2C[NH2+]CCN(CC)CC)nc1
<SELFIES>
[C][C][N][Branch1][Ring1][C][C][C][C][NH2+1][C][C][=C][C][=C][N][Ring1][Branch1][C][=N][C][=C][S][Ring1][Branch1]
<BRICS>
[4*]CC [9*]n1cccc1[14... |
<SMILES>
CC(C)(CNC(=O)C([NH3+])C1CCOCC1)c1cccc(C(F)(F)F)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CC1CCOCC1)NCCc1ccccc1
|
<SMILES>
CC(=[NH+]c1ncnc2c1CCSc1ccccc1-2)N(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2c(c1)SCCc1cncnc1-2
|
<SMILES>
CCC(CSC)[NH+]=C1NC(C)(C)CCS1
<RANDOM_SMILES>
N1C(C)(CCSC1=[NH+]C(CSC)CC)C C1(C)(CCSC(N1)=[NH+]C(CC)CSC)C CC1(C)NC(=[NH+]C(CC)CSC)SCC1
<SELFIES>
[C][C][C][Branch1][Ring2][C][S][C][NH1+1][=C][N][C][Branch1][C][C][Branch1][C][C][C][C][S][Ring1][Branch2]
<BRICS>
[11*]SC [4*]CC(CC)[NH+]=C1NC(C)(C)CCS1
<SCAFFOL... |
<SMILES>
CN(CC[NH+](C)C)c1ccc(C[NH3+])c2ccccc12
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])c2ccccc12 [5*][NH+](C)C [4*]CC[4*] [5*]N([5*])C [8*]C[NH3+]
|
<SMILES>
Cc1cccc(-n2nnnc2SCC(=O)NC(=O)Nc2ccccc2)c1C
<BRICS>
[MASK]
<ANSWER>
[11*]S[11*] [16*]c1cccc(C)c1C [5*]N[5*] [16*]c1ccccc1 [1*]C([1*])=O [9*]n1nnnc1[14*] [1*]C(=O)C[4*]
|
<SMILES>
CC[NH2+]CCc1ncc(-c2ccc(CC)s2)o1
<RANDOM_SMILES>
C(C)[NH2+]CCc1oc(cn1)-c1ccc(s1)CC c1(-c2oc(nc2)CC[NH2+]CC)ccc(CC)s1 CC[NH2+]CCc1ncc(o1)-c1sc(cc1)CC
<SELFIES>
[C][C][NH2+1][C][C][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][Ring1][C][C][S][Ring1][#Branch1][O][Ring1][N]
<BRICS>
[14*]c1cnc([14*])o1 [4*]CC... |
<SMILES>
COC(=O)CC(C)([NH3+])c1cc2cccc(OC)c2o1
<RANDOM_SMILES>
c12oc(C(CC(=O)OC)([NH3+])C)cc1cccc2OC c12c(c(OC)ccc1)oc(C([NH3+])(C)CC(=O)OC)c2 C(C([NH3+])(c1cc2cccc(c2o1)OC)C)C(=O)OC
<SELFIES>
[C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][NH3+1][C][=C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][... |
<SMILES>
COc1c(C)cnc(CC(=O)c2ccc(C)c(Br)c2)c1C
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(C)c(Br)c1 [6*]C(=O)C[8*] [3*]OC [14*]c1ncc(C)c([16*])c1C
|
<SMILES>
O=C(NCc1ccc(OC(F)F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1
<RANDOM_SMILES>
C(=O)(C1CN(C(=O)c2ccc(cc2)F)CCC1)NCc1ccc(cc1)OC(F)F N(C(=O)C1CN(CCC1)C(c1ccc(F)cc1)=O)Cc1ccc(OC(F)F)cc1 c1cc(ccc1CNC(=O)C1CCCN(C1)C(c1ccc(F)cc1)=O)OC(F)F
<SELFIES>
[O][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][Branch1][#Branch1][O][C][Br... |
<SMILES>
CCCOc1ccc(C2=C(O)C(=O)N(c3ccc(C(C)C)c(C)c3)C2c2ccc(C(=O)OC)cc2)cc1OC
<RANDOM_SMILES>
C1(c2cc(c(cc2)OCCC)OC)=C(C(=O)N(C1c1ccc(cc1)C(OC)=O)c1cc(c(C(C)C)cc1)C)O c1cc(N2C(C(O)=C(c3cc(c(cc3)OCCC)OC)C2c2ccc(cc2)C(=O)OC)=O)cc(c1C(C)C)C c1cc(c(C)cc1N1C(c2ccc(cc2)C(OC)=O)C(c2cc(c(cc2)OCCC)OC)=C(O)C1=O)C(C)C
<SELFIES... |
<SMILES>
O=C(NNC(=S)Nc1ccc(OC(F)F)cc1)c1ccc(F)cc1
<RANDOM_SMILES>
FC(F)Oc1ccc(cc1)NC(NNC(c1ccc(cc1)F)=O)=S S=C(Nc1ccc(cc1)OC(F)F)NNC(=O)c1ccc(F)cc1 Fc1ccc(C(NNC(=S)Nc2ccc(cc2)OC(F)F)=O)cc1
<SELFIES>
[O][=C][Branch2][Ring1][Branch2][N][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F]... |
<SMILES>
Cc1cc(NCC2CC2)c([N+](=O)[O-])cc1F
<RANDOM_SMILES>
C1(CNc2c([N+]([O-])=O)cc(c(c2)C)F)CC1 C(C1CC1)Nc1c(cc(F)c(C)c1)[N+]([O-])=O [O-][N+](c1c(NCC2CC2)cc(C)c(F)c1)=O
<SELFIES>
[C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=C][F]
<BR... |
<SMILES>
O=C(NCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)Cc1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)Cc1ccccc1
|
<SMILES>
COc1cccc(-c2ccc3nc(C4CCN(C(=O)c5cccn5C)CC4)nn3c2)c1
<BRICS>
[MASK]
<ANSWER>
[14*]c1nc2ccc([16*])cn2n1 [14*]c1cccn1C [16*]c1cccc([16*])c1 [5*]N1CCC([15*])CC1 [1*]C([6*])=O [3*]OC
|
<SMILES>
CCCNc1nc(-c2ccccc2SCC)nc2cc(C)ccc12
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [11*]S[11*] [4*]CC [5*]N[5*] [4*]CCC [14*]c1nc([14*])c2ccc(C)cc2n1
|
<SMILES>
CCCCN(CCC(=O)NCCC[NH+]1CCCCC1C)C(=O)c1cnc(C)cn1
<RANDOM_SMILES>
c1(ncc(C(N(CCCC)CCC(=O)NCCC[NH+]2C(CCCC2)C)=O)nc1)C n1c(cnc(C(N(CCC(=O)NCCC[NH+]2CCCCC2C)CCCC)=O)c1)C C(CNC(CCN(C(c1ncc(nc1)C)=O)CCCC)=O)C[NH+]1CCCCC1C
<SELFIES>
[C][C][C][C][N][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][C][NH1+1... |
<CANONICAL>
CCC1CCCN(c2ncnc3cc(N)ccc23)CC1
<RANDOMIZED>
C1CN(CCC(C1)CC)c1c2ccc(cc2ncn1)N
|
<SMILES>
CCn1nccc1S(=O)(=O)NC(C[NH3+])C1CCCCC1
<RANDOM_SMILES>
C(n1nccc1S(NC(C1CCCCC1)C[NH3+])(=O)=O)C O=S(=O)(c1n(ncc1)CC)NC(C[NH3+])C1CCCCC1 S(NC(C1CCCCC1)C[NH3+])(=O)(c1ccnn1CC)=O
<SELFIES>
[C][C][N][N][=C][C][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][Ring1][C][NH3+1][C][C][C][C][C][... |
<SMILES>
O=C([O-])CCc1c(C2(c3ccccc3Cl)CCC2)nn2c1NCCC2
<RANDOM_SMILES>
c12n(nc(C3(c4c(Cl)cccc4)CCC3)c2CCC(=O)[O-])CCCN1 c12n(nc(C3(c4ccccc4Cl)CCC3)c2CCC([O-])=O)CCCN1 C1CC(C1)(c1c(c2NCCCn2n1)CCC(=O)[O-])c1c(Cl)cccc1
<SELFIES>
[O][=C][Branch1][C][O-1][C][C][C][C][Branch2][Ring1][C][C][Branch1][#Branch2][C][=C][C][=C][... |
<CANONICAL>
Cc1cc2n(n1)CC(C(=O)N1CCN(C(=O)c3ccc(F)cc3)CC1)=CN2C(=O)CC([NH3+])Cc1cc(F)c(F)cc1F
<RANDOMIZED>
C1=C(Cn2nc(cc2N1C(CC([NH3+])Cc1c(cc(c(c1)F)F)F)=O)C)C(=O)N1CCN(C(c2ccc(F)cc2)=O)CC1
|
<SMILES>
Cc1ccc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)cc1NC(=O)c1ccco1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccco1 [16*]c1ccc(C)c([16*])c1 [5*]N1CCN([5*])CC1 [4*]CCS(C)(=O)=O [5*]N[5*] [1*]C([6*])=O
|
<SMILES>
Cc1ccc(C#CC[NH3+])c(C(=O)NCc2ccncc2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ccncc1)c1ccccc1
|
<CANONICAL>
C[NH2+]CC1CN(c2ccccc2C)CC(C)N1C
<RANDOMIZED>
Cc1c(N2CC(C)N(C)C(C2)C[NH2+]C)cccc1
|
<CANONICAL>
Cc1sc(N(Cc2ccc(Cl)c(Cl)c2)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O
<RANDOMIZED>
Clc1c(Cl)ccc(c1)CN(c1ccc(cc1)C#N)c1sc(C)c(n1)C(=O)NS(C)(=O)=O
|
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