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<SMILES>
O=S(=O)(c1cccc(-c2nnc(SCc3nnc(-c4ccco4)o3)o2)c1)N1CCCCC1
<BRICS>
[MASK]
<ANSWER>
[14*]c1nnc([14*])o1 [14*]c1ccco1 [11*]S[11*] [4*]C[8*] [12*]S(=O)(=O)c1cccc([16*])c1 [5*]N1CCCCC1
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<CANONICAL>
CC(C)n1nncc1CCC(=O)[O-]
<RANDOMIZED>
CC(C)n1c(cnn1)CCC([O-])=O
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<SMILES>
Cc1nc(C)c(-c2cc(C[NH3+])[nH]n2)s1
<BRICS>
[MASK]
<ANSWER>
[14*]c1cc([14*])[nH]n1 [14*]c1sc(C)nc1C [8*]C[NH3+]
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<SMILES>
CCCCCCCCc1ccc(-c2ccc(-c3cccc(-c4cc(-c5ccc(-c6ccc(CCCCCCCC)s6)s5)cc(-c5cc(-c6ccc(-c7ccc(CCCCCCCC)s7)s6)ccn5)n4)c3)s2)s1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc([16*])c1 [8*]CCCCCCCC [14*]c1cc([16*])cc([14*])n1 [14*]c1cc([16*])ccn1 [14*]c1ccc([14*])s1
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<SMILES>
CCCCN(CCOC)c1c(OC)nn2c(-c3c(OC)cc(COCC)cc3OC)csc12
<RANDOM_SMILES>
O(CCN(c1c(OC)nn2c(-c3c(OC)cc(COCC)cc3OC)csc21)CCCC)C C(N(CCOC)c1c2n(nc1OC)c(cs2)-c1c(OC)cc(COCC)cc1OC)CCC O(c1c(-c2csc3c(N(CCOC)CCCC)c(nn32)OC)c(cc(COCC)c1)OC)C
<SELFIES>
[C][C][C][C][N][Branch1][Branch1][C][C][O][C][C][C][Branch1][Ring1][O]... |
<CANONICAL>
N#Cc1ccc(OCC(O)C[NH2+]CCC2=CCCC2)cc1
<RANDOMIZED>
C(c1ccc(OCC(C[NH2+]CCC2CCCC=2)O)cc1)#N
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<CANONICAL>
Nc1ncc(C(=O)NCc2cccc(I)c2)s1
<RANDOMIZED>
n1cc(sc1N)C(NCc1cccc(I)c1)=O
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<CANONICAL>
Cc1cc(C[NH+]2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)no1
<RANDOMIZED>
n1oc(cc1C[NH+]1CCN(CC1)C(=O)c1ccc(C(C)(C)C)cc1)C
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<SMILES>
[NH3+]C1CCN(CCC2CCCC2)c2ccccc21
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2c(c1)CCCN2CCC1CCCC1
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<SMILES>
CCCOc1ccc(CCC(=O)NCC2=CC[NH2+]CC2)cc1
<RANDOM_SMILES>
C(CC(=O)NCC1=CC[NH2+]CC1)c1ccc(OCCC)cc1 C(C1CC[NH2+]CC=1)NC(CCc1ccc(OCCC)cc1)=O C1C(=CC[NH2+]C1)CNC(CCc1ccc(cc1)OCCC)=O
<SELFIES>
[C][C][C][O][C][=C][C][=C][Branch1][P][C][C][C][=Branch1][C][=O][N][C][C][=C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring2]... |
<SMILES>
Cc1ccc(C(=O)Nc2nnc(C(=O)Nc3ccc(N4CCOCC4)cc3)o2)cc1
<BRICS>
[MASK]
<ANSWER>
[14*]c1nnc([14*])o1 [16*]c1ccc([16*])cc1 [5*]N[5*] [5*]N1CCOCC1 [16*]c1ccc(C)cc1 [1*]C([6*])=O
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<SMILES>
CCCCCCCCCCCCCC(=O)NC(C(=O)[O-])C(O)c1ccccc1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [1*]C(=O)CCCCCCCCCCCCC [16*]c1ccccc1 [4*]C(C(=O)[O-])C([8*])O
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<SMILES>
CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(O)C(Cc1ccccc1)NC(=O)C(NC(=O)OCc1cccnc1)C(C)C
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C(C)C [16*]c1cccnc1 [3*]O[3*] [5*]N[5*] [4*]C[8*] [16*]c1ccccc1 [4*]C(C[8*])C(O)C([4*])C[8*] [1*]C([1*])=O
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<CANONICAL>
Cc1ccc(C(=O)N2CC(C(=O)N3CCc4ccccc4C3)C(c3ccccc3)C2)cc1
<RANDOMIZED>
c1(ccc(cc1)C(=O)N1CC(C(=O)N2CCc3ccccc3C2)C(c2ccccc2)C1)C
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<SMILES>
Cc1ccc(Sc2cscc2C=O)nc1
<BRICS>
[MASK]
<ANSWER>
[11*]S[11*] [16*]c1cscc1C=O [14*]c1ccc(C)cn1
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<SMILES>
O=C([O-])c1cccn2c(C3CC[NH2+]CC3)[nH+]cc12
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccn2c(C3CC[NH2+]CC3)[nH+]cc2c1
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<SMILES>
COC1OC(C(=O)[O-])C(OC(C)(C)C)C(OCc2ccccc2)C1O[Si](C)C
<RANDOM_SMILES>
c1ccc(cc1)COC1C(C(OC)OC(C1OC(C)(C)C)C(=O)[O-])O[Si](C)C O([Si](C)C)C1C(OCc2ccccc2)C(OC(C)(C)C)C(OC1OC)C([O-])=O c1ccccc1COC1C(O[Si](C)C)C(OC(C([O-])=O)C1OC(C)(C)C)OC
<SELFIES>
[C][O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C]... |
<SMILES>
[NH3+]C(Cc1ccccc1)(C(=O)[S-])C(=O)OCc1ccccc1
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [16*]c1ccccc1 [1*]C(=O)C([NH3+])(C[8*])C(=O)[S-] [4*]C[8*]
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<CANONICAL>
CC(=O)C(C#CC1CCCCC1)[NH2+]C1CCCCC1
<RANDOMIZED>
C1C(C#CC([NH2+]C2CCCCC2)C(=O)C)CCCC1
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<SMILES>
Cc1cc(Oc2cnccc2C[NH2+]CC(C)C)n(C)n1
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [16*]c1ccncc1[16*] [4*]C[8*] [5*][NH2+][5*] [14*]c1cc(C)nn1C [4*]CC(C)C
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<CANONICAL>
O=C(Nc1ncccc1OCc1ccncc1)c1cc(-c2ccc(Br)cc2)n[nH]1
<RANDOMIZED>
n1c(NC(=O)c2[nH]nc(c2)-c2ccc(cc2)Br)c(OCc2ccncc2)ccc1
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<CANONICAL>
CCc1cc(C(=O)N(C)CCS(C)(=O)=O)cc(NN)n1
<RANDOMIZED>
CN(C(c1cc(NN)nc(CC)c1)=O)CCS(C)(=O)=O
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<CANONICAL>
CNC(=O)CC(SC(=O)c1ccccc1)C(CC(C)C)C(=O)OC(C)(C)C
<RANDOMIZED>
c1(C(SC(CC(=O)NC)C(C(OC(C)(C)C)=O)CC(C)C)=O)ccccc1
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<SMILES>
O=C1[NH+]=C(NN=Cc2ccc(O)c(O)c2)SC1=CC=Cc1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1[NH+]=C(NN=Cc2ccccc2)SC1=CC=Cc1ccccc1
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<SMILES>
CCOC(=O)CCCCC(C(=O)[O-])(C(=O)[O-])C(=O)OCC
<RANDOM_SMILES>
C(=O)(C(CCCCC(=O)OCC)(C(=O)[O-])C(=O)OCC)[O-] O=C(C(C([O-])=O)(C([O-])=O)CCCCC(=O)OCC)OCC C([O-])(=O)C(CCCCC(=O)OCC)(C(OCC)=O)C(=O)[O-]
<SELFIES>
[C][C][O][C][=Branch1][C][=O][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][Branch1][=Bra... |
<CANONICAL>
CCCCCCCC(B1Nc2cccc3cccc(c23)N1)[NH+]1CCc2ccccc2C1
<RANDOMIZED>
C1c2ccccc2C[NH+](C1)C(CCCCCCC)B1Nc2c3c(cccc3ccc2)N1
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<SMILES>
CC(=O)OC1C(CO)OC(CO)(OC2OC(CO)C(O)C(O)C2O)C1O
<BRICS>
[MASK]
<ANSWER>
[8*]CO [13*]C1OC([13*])C(O)C(O)C1O [1*]C(C)=O [3*]O[3*] [4*]C1([13*])OC([13*])C([15*])C1O [13*]C1OC([13*])([13*])C(O)C1[15*]
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<SMILES>
CC(=O)Nc1cccc(C(=O)Nc2ccc(CNC(=O)C(F)(F)F)cc2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)c1ccccc1
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<SMILES>
COc1ccccc1C(CNC(=O)c1ccc(N2CCOCC2)cc1)[NH+](C)C
<RANDOM_SMILES>
c1cc(ccc1N1CCOCC1)C(NCC(c1c(OC)cccc1)[NH+](C)C)=O c1(C(NCC(c2c(OC)cccc2)[NH+](C)C)=O)ccc(cc1)N1CCOCC1 C[NH+](C(c1c(OC)cccc1)CNC(=O)c1ccc(cc1)N1CCOCC1)C
<SELFIES>
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=Branch2][C][N][C]... |
<CANONICAL>
C=CC(=O)Nc1cc(Cl)c([N+](=O)[O-])cc1C
<RANDOMIZED>
C=CC(Nc1cc(c([N+](=O)[O-])cc1C)Cl)=O
|
<CANONICAL>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(F)(F)c1cccc2c1OCO2
<RANDOMIZED>
c12c(OCO2)cccc1C(OC(C1C(C1(C)C)C=C(Cl)Cl)=O)(F)F
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<SMILES>
CCOC(=O)C(C)[NH2+]C(C)c1cccc(C(F)(F)F)c1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C [4*]CC [3*]O[3*] [16*]c1cccc([16*])c1 [8*]C(F)(F)F [5*][NH2+][5*] [4*]C([8*])C
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<SMILES>
CC[NH2+]C(Cc1cc(Cl)ccc1Cl)c1ccccc1
<RANDOM_SMILES>
c1cc(Cl)cc(CC(c2ccccc2)[NH2+]CC)c1Cl c1c(ccc(Cl)c1CC([NH2+]CC)c1ccccc1)Cl C(Cc1cc(ccc1Cl)Cl)(c1ccccc1)[NH2+]CC
<SELFIES>
[C][C][NH2+1][C][Branch1][=C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1]
<BRICS... |
<CANONICAL>
COc1ccc(C(Cl)C(=O)NCC(=O)N2CCOCC2)cc1
<RANDOMIZED>
N(C(C(Cl)c1ccc(OC)cc1)=O)CC(=O)N1CCOCC1
|
<SMILES>
C1=CC(=C(c2ccc[nH]2)c2nc(-c3cccnc3)n3ccccc23)N=C1
<RANDOM_SMILES>
c1c(C(c2c3ccccn3c(n2)-c2cnccc2)=C2C=CC=N2)[nH]cc1 c1ccc(cn1)-c1n2c(cccc2)c(n1)C(=C1N=CC=C1)c1[nH]ccc1 c1c2c(nc(-c3cccnc3)n2ccc1)C(c1ccc[nH]1)=C1N=CC=C1
<SELFIES>
[C][=C][C][=Branch2][Ring2][C][=C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][B... |
<SMILES>
CC[NH2+]C(CC(=O)OC)c1cc(OC)c(OC)cc1OC
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc([16*])c([16*])cc1[16*] [1*]C(=O)CC([4*])[8*] [4*]CC [5*][NH2+][5*] [3*]OC
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<CANONICAL>
O=S(=O)(c1ccc2[nH+]ccc(N3CC[NH2+]CC3)c2c1)c1c(Cl)cccc1Cl
<RANDOMIZED>
N1(CC[NH2+]CC1)c1c2cc(ccc2[nH+]cc1)S(=O)(c1c(cccc1Cl)Cl)=O
|
<SMILES>
CC(C)=CCCC(C)=CCCC(C)=CCSCC(=Nc1ccccn1)C1COCC=N1
<BRICS>
[MASK]
<ANSWER>
[7*]C(C)C [7*]CCCC([7*])C [4*]CC(=Nc1ccccn1)C1COCC=N1 [11*]S[11*] [4*]CC[7*]
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<SMILES>
CCOC(=O)CSCC(=O)Nc1ccc(Br)cc1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<CANONICAL>
C[NH2+]CC(Cc1cccc(OC)c1)Cc1ccn(C)n1
<RANDOMIZED>
COc1cc(CC(C[NH2+]C)Cc2ccn(C)n2)ccc1
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<SMILES>
CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCc2cn3ccccc3c2C#N)cc1
<BRICS>
[MASK]
<ANSWER>
[12*]S(=O)(=O)c1ccc([16*])cc1 [4*]CC [3*]O[3*] [16*]c1cn2ccccc2c1C#N [16*]c1ccccc1 [4*]C[8*] [5*]N([5*])[5*] [1*]C([6*])=O
|
<SMILES>
c1ccc(-c2nc(-c3ccc(N4CCOCC4)cc3)no2)nc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2nc(-c3ccc(N4CCOCC4)cc3)no2)nc1
|
<SMILES>
CCCCCn1c(CCCCCNC(=O)COC)nc2ccccc21
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2[nH]cnc2c1
|
<CANONICAL>
O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)Nc1ccc(F)cc1F
<RANDOMIZED>
N(c1ccc(F)cc1F)C(Cn1c(=O)n(Cc2cnccc2)c(c2c1cccn2)=O)=O
|
<CANONICAL>
CC(C)(C)c1cccc(CNC2CS(=O)(=O)CC(Cc3cc(F)c(NC(=O)C[NH+]4CCC4)c(OCC(F)(F)F)c3)C2O)c1
<RANDOMIZED>
OC1C(CS(=O)(=O)CC1Cc1cc(c(NC(=O)C[NH+]2CCC2)c(c1)F)OCC(F)(F)F)NCc1cccc(c1)C(C)(C)C
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<SMILES>
CSc1nc(=O)c2nc(N)n(C3OC(CO)C(O)C(O)C3O)c2[nH]1
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1nc[nH]c2c1ncn2C1CCCCO1
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<SMILES>
C[SiH2]c1ccc2c(c1)OCC(C)(C)CO2
<BRICS>
[MASK]
<ANSWER>
C[SiH2]c1ccc2c(c1)OCC(C)(C)CO2
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<CANONICAL>
O=C(CC1COCCN1C(=O)c1cc(Cl)c[nH]1)c1ccccc1
<RANDOMIZED>
C1(COCCN1C(=O)c1[nH]cc(Cl)c1)CC(=O)c1ccccc1
|
<SMILES>
CC(C)(C)OC(=O)N1CC=C(c2cn(-c3cnccc3Cl)nn2)CC1
<RANDOM_SMILES>
n1n(cc(n1)C1=CCN(CC1)C(=O)OC(C)(C)C)-c1cnccc1Cl C1C(=CCN(C1)C(=O)OC(C)(C)C)c1cn(nn1)-c1c(Cl)ccnc1 C(C)(C)(C)OC(N1CC=C(c2nnn(-c3c(ccnc3)Cl)c2)CC1)=O
<SELFIES>
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1]... |
<SMILES>
COC1OC(C)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(OC2OCC(O)C(O)C2O)C(O)C1O
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCC(OC2CCC(OC3COCCC3OC3CCCCO3)OC2)OC1
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<SMILES>
C#CCC([NH3+])C(=O)Nc1ccc(O)c(Cl)c1
<RANDOM_SMILES>
Oc1c(Cl)cc(cc1)NC(=O)C(CC#C)[NH3+] C(C([NH3+])C(=O)Nc1cc(Cl)c(cc1)O)C#C C(CC(C(Nc1ccc(c(c1)Cl)O)=O)[NH3+])#C
<SELFIES>
[C][#C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2]
<BRICS>
[5*]N... |
<SMILES>
CSC1=Nc2ccccc2NC(=O)C1
<BRICS>
[MASK]
<ANSWER>
CSC1=Nc2ccccc2NC(=O)C1
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<CANONICAL>
[NH3+]CC(NC(=O)C1CCCCC1C(=O)N1CCCC1)C1CC1
<RANDOMIZED>
C(N1CCCC1)(C1C(CCCC1)C(=O)NC(C1CC1)C[NH3+])=O
|
<SMILES>
COc1ccc(C(N)=O)cc1NC1CC([NH3+])C1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC([NH3+])C1 [16*]c1ccc([16*])c([16*])c1 [6*]C(N)=O [5*]N[5*] [3*]OC
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<SMILES>
C[NH+](C)CCSCc1cc(C#CC[NH3+])cs1
<RANDOM_SMILES>
[NH3+]CC#Cc1csc(c1)CSCC[NH+](C)C s1cc(cc1CSCC[NH+](C)C)C#CC[NH3+] c1(scc(C#CC[NH3+])c1)CSCC[NH+](C)C
<SELFIES>
[C][NH1+1][Branch1][C][C][C][C][S][C][C][=C][C][Branch1][Branch1][C][#C][C][NH3+1][=C][S][Ring1][=Branch2]
<BRICS>
[5*][NH+](C)C [11*]S[11*] [4*]CC... |
<SMILES>
CCC(C)C(C)n1c([O-])c(-c2ccccc2)c(=O)[nH]c1=O
<BRICS>
[MASK]
<ANSWER>
[9*]n1c([O-])c([16*])c(=O)[nH]c1=O [16*]c1ccccc1 [8*]C(C)C(C)CC
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<SMILES>
CCOCCC[NH+]=C(N)NCCNC(=O)c1cccc(Br)c1
<BRICS>
[MASK]
<ANSWER>
[4*]CC [3*]O[3*] [4*]CCC[NH+]=C(N)N[5*] [5*]N[5*] [4*]CC[4*] [16*]c1cccc(Br)c1 [1*]C([6*])=O
|
<SMILES>
CCOC(=O)CSc1nnc(-c2ccc(OC)c(F)c2)o1
<RANDOM_SMILES>
c1c(c(OC)ccc1-c1oc(nn1)SCC(OCC)=O)F c1c(c(ccc1-c1nnc(SCC(OCC)=O)o1)OC)F O(c1ccc(cc1F)-c1nnc(o1)SCC(OCC)=O)C
<SELFIES>
[C][C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][S][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2][O... |
<CANONICAL>
CCCC(C)C(O)C1C(=O)C(OC)C(OC)=NC1O
<RANDOMIZED>
OC(C1C(O)N=C(OC)C(OC)C1=O)C(CCC)C
|
<CANONICAL>
NC1(c2ccc(-n3nc(C4CCCCN4)[n+]4ccc5ncc(-c6ccccc6)cc5c34)cc2)CC2(C1)OCCO2
<RANDOMIZED>
C1CCCC(N1)c1nn(-c2ccc(C3(CC4(C3)OCCO4)N)cc2)c2[n+]1ccc1ncc(cc12)-c1ccccc1
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<SMILES>
CCCNC(=O)c1ccc(NC(=O)C(NC(=O)C2CC[NH+](C(C)C(=O)Nc3ccc(Cl)c(C(N)=O)c3)CC2)C(C)C)cc1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C [1*]C(=O)C([4*])C(C)C [5*][NH+]1CCC([15*])CC1 [16*]c1ccc([16*])cc1 [6*]C(N)=O [5*]N[5*] [4*]CCC [16*]c1ccc(Cl)c([16*])c1 [1*]C([6*])=O
|
<CANONICAL>
CCc1ccc(C2CCC(CCCCC3CCC(C=CC#N)CC3)CC2)cc1
<RANDOMIZED>
C(CC1CCC(c2ccc(cc2)CC)CC1)CCC1CCC(C=CC#N)CC1
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<SMILES>
O=c1[nH][nH]cc1C1CCC[NH2+]C1
<BRICS>
[MASK]
<ANSWER>
[16*]c1c[nH][nH]c1=O [15*]C1CCC[NH2+]C1
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<SMILES>
CC(=C1c2ccccc2-c2ccccc21)c1cc(C)oc1C
<RANDOM_SMILES>
c1cc2c(cc1)C(=C(c1c(C)oc(C)c1)C)c1c-2cccc1 c1c2c(ccc1)-c1ccccc1C2=C(c1cc(C)oc1C)C o1c(C)cc(C(=C2c3ccccc3-c3ccccc23)C)c1C
<SELFIES>
[C][C][=Branch2][Ring1][Ring2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C]... |
<SMILES>
COCc1ccc(C(=O)N2CCC(c3nc4ccccc4cc3N)CC2)cc1
<RANDOM_SMILES>
c1(cc2c(nc1C1CCN(C(=O)c3ccc(cc3)COC)CC1)cccc2)N C1C(CCN(C(=O)c2ccc(cc2)COC)C1)c1nc2ccccc2cc1N c1cccc2cc(c(nc21)C1CCN(CC1)C(=O)c1ccc(COC)cc1)N
<SELFIES>
[C][O][C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][=N][C... |
<SMILES>
Cc1ccc(C)c(-c2csc(NC(=O)Cc3c(C)nn(C)c3C)n2)c1
<BRICS>
[MASK]
<ANSWER>
[14*]c1csc([14*])n1 [16*]c1cc(C)ccc1C [1*]C(=O)C[8*] [5*]N[5*] [16*]c1c(C)nn(C)c1C
|
<CANONICAL>
[NH3+]CCCNC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
<RANDOMIZED>
N1(S(=O)(=O)c2ccc(F)cc2)CC(C(NCCC[NH3+])=O)CCC1
|
<SMILES>
COC(=O)CC1(C)CCCC1(C)C=Cc1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
C(=CC1CCCC1)c1ccccc1
|
<SMILES>
C[NH2+]CC1(O)CCCS(=O)(=O)C1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S1(=O)CCCCC1
|
<SMILES>
CN(N=Cc1ccncc1)C(N)=O
<RANDOM_SMILES>
n1ccc(C=NN(C)C(N)=O)cc1 N(C(=O)N)(N=Cc1ccncc1)C c1nccc(C=NN(C(N)=O)C)c1
<SELFIES>
[C][N][Branch1][O][N][=C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O]
<BRICS>
CN(N=Cc1ccncc1)C(N)=O
<SCAFFOLD>
c1ccncc1
<TAGS>
aromatic ring
|
<CANONICAL>
CCn1cc(C)[nH+]c1Nc1cc(Br)ccc1I
<RANDOMIZED>
Cc1cn(c(Nc2c(I)ccc(c2)Br)[nH+]1)CC
|
<CANONICAL>
C[NH2+]C(C)(CCCOCC1CC1)C(N)=O
<RANDOMIZED>
O=C(C(CCCOCC1CC1)(C)[NH2+]C)N
|
<CANONICAL>
CC(C)C[NH2+]CCC(C)(C)COC(C)C
<RANDOMIZED>
CC(C)C[NH2+]CCC(C)(C)COC(C)C
|
<SMILES>
CC1Oc2c(NC(=O)C3CCCCC3)cccc2N(C)C1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1COc2c(cccc2NC(=O)C2CCCCC2)N1
|
<SMILES>
COc1ccc(O)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccc(Br)cc2)c1
<RANDOM_SMILES>
N(Cc1cc(OC)ccc1O)(c1cc(F)ccc1Oc1ccc(cc1)Br)C(=O)C c1c(Br)ccc(c1)Oc1ccc(cc1N(Cc1cc(OC)ccc1O)C(=O)C)F c1c(O)c(CN(c2cc(F)ccc2Oc2ccc(cc2)Br)C(C)=O)cc(c1)OC
<SELFIES>
[C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][P][C][N][Branch1][=Branch... |
<SMILES>
NC(=O)NCCC(=O)N1CCN(c2ccccc2)CC1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCN([5*])CC1 [5*]N[5*] [1*]C(=O)CC[4*] [16*]c1ccccc1 [1*]C(N)=O
|
<SMILES>
CONS(=O)(=O)c1cc(C)cc(C)c1
<RANDOM_SMILES>
Cc1cc(cc(c1)S(=O)(NOC)=O)C Cc1cc(C)cc(S(=O)(=O)NOC)c1 Cc1cc(cc(c1)S(NOC)(=O)=O)C
<SELFIES>
[C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2]
<BRICS>
CONS(=O)(=O)c1cc(C)cc(C)c1
<SCAFFOLD>
c1ccccc1
<T... |
<SMILES>
CCc1ccc(C(C)(CO)C(=O)[O-])cc1
<RANDOM_SMILES>
c1cc(CC)ccc1C(C)(C(=O)[O-])CO O=C([O-])C(C)(CO)c1ccc(cc1)CC c1c(C(C)(CO)C(=O)[O-])ccc(CC)c1
<SELFIES>
[C][C][C][=C][C][=C][Branch1][=C][C][Branch1][C][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][C][=C][Ring1][=N]
<BRICS>
[8*]CC [16*]c1ccc([16*])cc1 [8*]C(... |
<SMILES>
CC(O)CNC(=O)C(=O)N1CCCCC1C
<RANDOM_SMILES>
N(C(=O)C(N1CCCCC1C)=O)CC(O)C C(CNC(C(N1CCCCC1C)=O)=O)(O)C O=C(C(=O)NCC(C)O)N1C(C)CCCC1
<SELFIES>
[C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C]
<BRICS>
[5*]N[5*] [1*]C(=O)C([1*])=O [4*]CC(C)O [5*]N1CCCCC1C... |
<SMILES>
[N-]=[N+]=Cc1cc(=O)oc2cc(OCC(=O)NCCCCCNC(=O)CCCCC3SCC4NC(=O)NC43)c(Br)cc12
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCCCC1SCC2NC(=O)NC21)NCCCCCNC(=O)COc1ccc2ccc(=O)oc2c1
|
<SMILES>
CCNC(NCC1CCCOC1c1ccc(C)cc1)=[NH+]Cc1ccc(C)s1
<RANDOM_SMILES>
c1cc(ccc1C1OCCCC1CNC(=[NH+]Cc1sc(cc1)C)NCC)C c1(sc(C[NH+]=C(NCC2CCCOC2c2ccc(cc2)C)NCC)cc1)C s1c(C[NH+]=C(NCC2C(OCCC2)c2ccc(cc2)C)NCC)ccc1C
<SELFIES>
[C][C][N][C][Branch2][Ring1][=Branch1][N][C][C][C][C][C][O][C][Ring1][=Branch1][C][=C][C][=C][Bran... |
<SMILES>
CSC1CCCCC1NC(=O)NCC(=O)NCC(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[4*]CC(=O)[O-] [11*]SC [15*]C1CCCCC1[15*] [5*]N[5*] [1*]C([1*])=O [1*]C(=O)C[4*]
|
<SMILES>
COC(=O)C1CC(C2(C)CCC(=O)O2)OC1C1OC(C)(O)CCCC1C
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CCC(C2CCC(C3CCCCCO3)O2)O1
|
<SMILES>
Nc1ncn(C2CCCCCCC2)n1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCCCCCC1 [9*]n1cnc(N)n1
|
<SMILES>
COC(=O)c1ccccc1C[NH2+]Cc1ccc(C)cc1
<RANDOM_SMILES>
c1(C(=O)OC)ccccc1C[NH2+]Cc1ccc(C)cc1 [NH2+](Cc1ccc(C)cc1)Cc1c(C(OC)=O)cccc1 c1cc(C)ccc1C[NH2+]Cc1ccccc1C(OC)=O
<SELFIES>
[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
<BRI... |
<CANONICAL>
CC[NH2+]CC(O)Cc1cccc(Cl)c1
<RANDOMIZED>
CC[NH2+]CC(Cc1cc(Cl)ccc1)O
|
<SMILES>
Cc1ccc(C(C(=O)c2ccccc2)C(=O)c2ccccc2)o1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1ccccc1)C(C(=O)c1ccccc1)c1ccco1
|
<SMILES>
C1CCC(C2CN(CCC3CCCO3)CC[NH2+]2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCC(C2CN(CCC3CCCO3)CC[NH2+]2)CC1
|
<SMILES>
O=C(Nc1ccccc1)c1c(N=Cc2cc3c(cc2Cl)OCO3)sc2c1CCCC2
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [1*]C([6*])=O [16*]c1ccccc1 [16*]c1c(N=Cc2cc3c(cc2Cl)OCO3)sc2c1CCCC2
|
<SMILES>
CC(Nc1nccc(C(=O)[O-])n1)c1cccnc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cnc(NCc2cccnc2)nc1
|
<SMILES>
Nc1ccc(-c2csc(-c3ccc(Cl)cn3)n2)cc1
<RANDOM_SMILES>
c1(ncc(cc1)Cl)-c1nc(-c2ccc(cc2)N)cs1 s1c(-c2ncc(Cl)cc2)nc(-c2ccc(cc2)N)c1 c1c(Cl)ccc(n1)-c1scc(-c2ccc(cc2)N)n1
<SELFIES>
[N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=N][Ring1][N][... |
<CANONICAL>
COC(=O)c1ccsc1NC(=O)CSc1nnc(C(C)Oc2ccc(F)cc2F)n1C
<RANDOMIZED>
c1c(C(=O)OC)c(sc1)NC(=O)CSc1n(c(C(Oc2c(F)cc(cc2)F)C)nn1)C
|
<SMILES>
CC(C)CC(C)N(C)CC[NH2+]C(C)c1cccs1
<BRICS>
[MASK]
<ANSWER>
[4*]CC[4*] [5*][NH2+][5*] [5*]N([5*])C [14*]c1cccs1 [4*]C([8*])C [4*]C(C)CC(C)C
|
<SMILES>
C=CC[NH+](COCC(C)C)COCC(C)C
<RANDOM_SMILES>
C(=C)C[NH+](COCC(C)C)COCC(C)C CC(COC[NH+](COCC(C)C)CC=C)C O(CC(C)C)C[NH+](COCC(C)C)CC=C
<SELFIES>
[C][=C][C][NH1+1][Branch1][=Branch2][C][O][C][C][Branch1][C][C][C][C][O][C][C][Branch1][C][C][C]
<BRICS>
[3*]OC[NH+]([5*])CO[3*] [4*]CC=C [4*]CC(C)C
<SCAFFOLD>
<T... |
<CANONICAL>
CCOCCOc1cccc(NCC(=O)Nc2ccc(C)cc2)c1
<RANDOMIZED>
C(COCC)Oc1cccc(NCC(Nc2ccc(cc2)C)=O)c1
|
<SMILES>
C[NH2+]C(C)Cc1noc(CC2c3ccccc3CCN2C(C)=O)n1
<BRICS>
[MASK]
<ANSWER>
[5*][NH2+]C [1*]C(C)=O [4*]C(C)C[8*] [5*]N1CCc2ccccc2C1C[8*] [14*]c1noc([14*])n1
|
<SMILES>
COc1ccc(C)c2sc(N(CCC[NH+]3CCOCC3)C(=O)Cn3cnc(C)c(C)c3=O)nc12
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cn1cnccc1=O)N(CCC[NH+]1CCOCC1)c1nc2ccccc2s1
|
<SMILES>
C[NH2+]Cc1cncc(Oc2ccccc2OC(F)(F)F)n1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [5*][NH2+]C [3*]O[3*] [14*]c1cncc([14*])n1 [4*]C[8*] [3*]OC(F)(F)F
|
<SMILES>
Cc1ccc2ccccc2c1COc1ccc2c(C)cc(=O)oc2c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc2c(C)cc(=O)oc2c1 [3*]O[3*] [4*]C[8*] [16*]c1c(C)ccc2ccccc12
|
<SMILES>
C[NH+]=C(NCc1noc(C)n1)NCc1ccc(OC)cc1OC
<SCAFFOLD>
[MASK]
<ANSWER>
[NH+]=C(NCc1ccccc1)NCc1ncon1
|
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