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<SMILES>
O=[N+]([O-])c1ccc(COc2ccccc2C=NNc2nc3ccccc3[nH]2)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1C=NNc1nc2ccccc2[nH]1 [3*]O[3*] [4*]C[8*] [16*]c1ccc([N+](=O)[O-])cc1
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<SMILES>
CC(CCc1ccc(O)cc1)[NH2+]CC1(C)OCCO1
<RANDOM_SMILES>
c1c(ccc(CCC([NH2+]CC2(OCCO2)C)C)c1)O Oc1ccc(CCC([NH2+]CC2(OCCO2)C)C)cc1 c1(ccc(cc1)O)CCC([NH2+]CC1(C)OCCO1)C
<SELFIES>
[C][C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][NH2+1][C][C][Branch1][C][C][O][C][C][O][Ring1][=Branch1]
<... |
<CANONICAL>
O=S(=O)(OS1(C(F)(F)F)C(c2ccc(Cl)cc2)=Cc2ccccc21)C(F)(F)F
<RANDOMIZED>
FC(F)(F)S(=O)(OS1(C(F)(F)F)C(c2ccc(cc2)Cl)=Cc2c1cccc2)=O
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<SMILES>
CC(=O)NCC1CCC(C(=O)[O-])N1C(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCNC1
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<SMILES>
CC=C(c1ccccc1C(=O)[O-])C1(C)c2ccccc2CC(C)C1(C)C
<BRICS>
[MASK]
<ANSWER>
[7*]C([8*])C1(C)c2ccccc2CC(C)C1(C)C [16*]c1ccccc1[16*] [6*]C(=O)[O-] [7*]CC
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<SMILES>
Fc1ccc(C[NH2+]CCOc2cccc(C(F)(F)F)c2)cc1
<RANDOM_SMILES>
c1c(cc(cc1)C(F)(F)F)OCC[NH2+]Cc1ccc(cc1)F c1ccc(cc1C(F)(F)F)OCC[NH2+]Cc1ccc(F)cc1 C(C[NH2+]Cc1ccc(F)cc1)Oc1cc(ccc1)C(F)(F)F
<SELFIES>
[F][C][=C][C][=C][Branch2][Ring1][Branch2][C][NH2+1][C][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Br... |
<CANONICAL>
CC(=O)C1C(C[NH+]2CCCC2)N(c2ccc(S(C)(=O)=O)cc2)CCN1C(=O)[O-]
<RANDOMIZED>
N1(C(=O)[O-])CCN(c2ccc(S(C)(=O)=O)cc2)C(C[NH+]2CCCC2)C1C(=O)C
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<CANONICAL>
COc1ccc(-c2c(C#N)nnn2C(C)C)cc1
<RANDOMIZED>
n1n(C(C)C)c(c(C#N)n1)-c1ccc(OC)cc1
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<SMILES>
NC(=O)CCCCSc1ncnc(NC(N)=[NH+]CC(F)(F)F)n1
<RANDOM_SMILES>
FC(C[NH+]=C(N)Nc1nc(SCCCCC(N)=O)ncn1)(F)F C(C(=O)N)CCCSc1ncnc(n1)NC(N)=[NH+]CC(F)(F)F [NH+](=C(N)Nc1ncnc(SCCCCC(=O)N)n1)CC(F)(F)F
<SELFIES>
[N][C][=Branch1][C][=O][C][C][C][C][S][C][=N][C][=N][C][Branch1][S][N][C][Branch1][C][N][=NH1+1][C][C][Branch1... |
<CANONICAL>
CC[NH2+]CC1CCN(C(=O)C2(C)CCCc3ccccc32)CC1
<RANDOMIZED>
c1c2c(C(C)(C(N3CCC(CC3)C[NH2+]CC)=O)CCC2)ccc1
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<SMILES>
CCOC(=O)N(Cc1ccccc1)CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(OC)cc3)CC(O)CCC(C)=CCCC21C
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1ccccc1)c1cc2ccc1C1CCC(CNCc3ccccc3)C1CCC=CCCCC2
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<CANONICAL>
Cc1sc2ccc(Cl)c3c2c1C[NH+](C)CC3
<RANDOMIZED>
C1C[NH+](C)Cc2c(sc3c2c1c(cc3)Cl)C
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<SMILES>
COc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)c(C)cc1[N+](=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc([16*])c([N+](=O)[O-])cc1C [12*]S(=O)(=O)c1ccc([16*])cc1 [3*]O[3*] [5*]N[5*] [5*]N1CC(C)CC(C)C1 [1*]C([6*])=O [3*]OC [1*]C(=O)C[4*]
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<SMILES>
CCOc1ccc(-c2cccc(S(=O)(=O)Cl)c2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2ccccc2)cc1
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<SMILES>
CC(C)(C)OC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccccc1)CCO2
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)N1CCOC2(CCNCC2)C1
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<SMILES>
CCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2)c2ccc(OC)cc2OC)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C(c2ccccc2)c2ccccc2)cc1
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<CANONICAL>
CCOC(=O)CN(CCOC)C(=O)c1cc(Br)cn1CC
<RANDOMIZED>
C(OC)CN(CC(OCC)=O)C(c1n(CC)cc(c1)Br)=O
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<SMILES>
CCC(CC(=O)[O-])NS(=O)(=O)c1ccccc1
<RANDOM_SMILES>
c1ccccc1S(=O)(NC(CC)CC(=O)[O-])=O CCC(NS(c1ccccc1)(=O)=O)CC([O-])=O O=S(=O)(c1ccccc1)NC(CC)CC(=O)[O-]
<SELFIES>
[C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
<BRICS>
[5... |
<SMILES>
CC[NH+](CC)Cc1ccc(CNC(NCC2CCC[NH+](C)C2c2cccs2)=[NH+]C)cc1
<RANDOM_SMILES>
c1cc(CNC(NCC2C(c3sccc3)[NH+](C)CCC2)=[NH+]C)ccc1C[NH+](CC)CC C1C[NH+](C)C(C(C1)CNC(=[NH+]C)NCc1ccc(C[NH+](CC)CC)cc1)c1sccc1 [NH+]1(CCCC(C1c1sccc1)CNC(=[NH+]C)NCc1ccc(cc1)C[NH+](CC)CC)C
<SELFIES>
[C][C][NH1+1][Branch1][Ring1][C][C][C]... |
<SMILES>
NC(=O)c1ccc(C(F)(F)F)nc1Oc1ccccc1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Oc2ccccn2)cc1
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<SMILES>
CC(=O)CCN1CC(=O)N(C2CC2)C1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CNC(=O)N1C1CC1
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<CANONICAL>
COCCCOc1ccc(Cl)cc1CN1CCc2c(OC(=O)[O-])cccc21
<RANDOMIZED>
C(CCOc1ccc(Cl)cc1CN1c2c(c(ccc2)OC([O-])=O)CC1)OC
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<SMILES>
CCCCCCCCCCCCc1ccccc1C(Sc1[nH+]cc(NC=O)n1C)C(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CSc2[nH]cc[nH+]2)cc1
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<SMILES>
Cc1c(C=NNC(=O)COc2ccccc2)c2ccccc2n1Cc1ccccc1Cl
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [4*]CC(=O)NN=Cc1c(C)n([9*])c2ccccc12 [8*]C[8*] [16*]c1ccccc1 [16*]c1ccccc1Cl
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<SMILES>
CCC1CCCCN1c1cc(Cl)ccc1C=CC(=O)[O-]
<RANDOM_SMILES>
C1CCN(c2c(C=CC([O-])=O)ccc(c2)Cl)C(C1)CC O=C(C=Cc1ccc(cc1N1C(CCCC1)CC)Cl)[O-] O=C([O-])C=Cc1c(cc(cc1)Cl)N1C(CCCC1)CC
<SELFIES>
[C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][C][=O][O-1]
<... |
<SMILES>
COc1c(C)c(C#CC(C)=C(C)C)c(CO)c2c1OCO2
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2c(c1)OCO2
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<SMILES>
CCC[NH2+]C(CC)Cc1ccc(Br)cc1[N+](=O)[O-]
<RANDOM_SMILES>
[NH2+](CCC)C(CC)Cc1ccc(cc1[N+](=O)[O-])Br c1c([N+]([O-])=O)c(CC([NH2+]CCC)CC)ccc1Br O=[N+](c1cc(ccc1CC(CC)[NH2+]CCC)Br)[O-]
<SELFIES>
[C][C][C][NH2+1][C][Branch1][Ring1][C][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=... |
<SMILES>
COc1cccc(OC)c1C([O-])=C1C(=O)C(=O)N(c2ccc(C#N)cc2)C1c1cccc(O)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1C(=O)N(c2ccccc2)C(c2ccccc2)C1=Cc1ccccc1
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<SMILES>
CC(NS(=O)(=O)c1ccc(C#N)s1)c1cccs1
<RANDOM_SMILES>
c1(C(C)NS(=O)(=O)c2sc(C#N)cc2)cccs1 c1c(sc(c1)S(=O)(NC(c1sccc1)C)=O)C#N s1c(C(NS(c2ccc(s2)C#N)(=O)=O)C)ccc1
<SELFIES>
[C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][S][Ring1][#Branch1][C][=C][C][=C]... |
<CANONICAL>
CC(C)N(c1ccccc1)P(=O)(OCCCOC(=O)OCc1ccccc1)OCCCOC(=O)OCc1ccccc1
<RANDOMIZED>
c1(ccccc1)COC(OCCCOP(OCCCOC(OCc1ccccc1)=O)(N(C(C)C)c1ccccc1)=O)=O
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<SMILES>
CCC1COCC[NH+]1CC(=O)Nc1cc(F)ccc1N
<RANDOM_SMILES>
N(C(C[NH+]1CCOCC1CC)=O)c1c(N)ccc(F)c1 O=C(C[NH+]1CCOCC1CC)Nc1cc(F)ccc1N C1(CC)COCC[NH+]1CC(Nc1cc(ccc1N)F)=O
<SELFIES>
[C][C][C][C][O][C][C][NH1+1][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N]
<BRICS>
[5*... |
<SMILES>
c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)ccc43)cc2)cc1
<BRICS>
[MASK]
<ANSWER>
[9*]n1c2ccccc2c2ccccc21 [16*]c1ccccc1 [16*]c1ccc([16*])cc1 [9*]n1c2ccccc2c2cc([16*])ccc21
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<SMILES>
CC1(C)C2CCC(C[NH2+]CCNCC[NH+]3CCOCC3)C1C2
<SCAFFOLD>
[MASK]
<ANSWER>
C(C[NH2+]CC1CCC2CC1C2)NCC[NH+]1CCOCC1
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<CANONICAL>
CCc1nc2n(n1)CC(NC(=O)CCC1CCN(C(C)=O)CC1)CC2
<RANDOMIZED>
CCc1nc2CCC(NC(=O)CCC3CCN(CC3)C(C)=O)Cn2n1
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<SMILES>
CCn1ncc(Cl)c1CN(C)C(=O)c1ccc(COc2ccc(OC)cc2)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [3*]O[3*] [4*]C[8*] [5*]N([5*])C [9*]n1ncc(Cl)c1[14*] [8*]CC [1*]C([6*])=O [3*]OC
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<SMILES>
O=CC(CC1CCCNC1=O)NC(=O)C(Cc1ccc(F)cc1)NC(=O)c1ccc(F)cc1
<BRICS>
[MASK]
<ANSWER>
[4*]C(C=O)C[8*] [16*]c1ccc(F)cc1 [5*]N[5*] [15*]C1CCCNC1=O [1*]C(=O)C([4*])C[8*] [1*]C([6*])=O
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<SMILES>
CNC(=O)c1ccc(NCC(=O)Nc2ccc(F)cc2)cc1
<BRICS>
[MASK]
<ANSWER>
[5*]NC [16*]c1ccc([16*])cc1 [16*]c1ccc(F)cc1 [5*]N[5*] [1*]C([6*])=O [1*]C(=O)C[4*]
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<SMILES>
CC[NH2+]Cc1cc(F)ccc1-c1cc(C)c(OC)cc1C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2ccccc2)cc1
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<SMILES>
COC1CC(NS(=O)(=O)c2c[nH]c(C[NH2+]C3CC3)c2)C1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(NC1CCC1)c1c[nH]c(C[NH2+]C2CC2)c1
|
<SMILES>
c1ccc2c(c1)[nH]c[n+]2OC1CCCCC1
<RANDOM_SMILES>
c1ccc2[n+](c[nH]c2c1)OC1CCCCC1 O([n+]1c2ccccc2[nH]c1)C1CCCCC1 C1C(O[n+]2c[nH]c3c2cccc3)CCCC1
<SELFIES>
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=N+1][Ring1][=Branch1][O][C][C][C][C][C][C][Ring1][=Branch1]
<BRICS>
[15*]C1CCCCC1 [3*]O[n+]1... |
<SMILES>
O=[N+]([O-])c1cn(Cc2nc(-c3ccco3)no2)cn1
<SCAFFOLD>
[MASK]
<ANSWER>
c1coc(-c2noc(Cn3ccnc3)n2)c1
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<SMILES>
COc1ccccc1C(C)(C)C(=O)NCc1ccccc1Cl
<RANDOM_SMILES>
C(C(C)(C)c1c(OC)cccc1)(NCc1c(cccc1)Cl)=O C(NC(C(C)(c1c(OC)cccc1)C)=O)c1c(cccc1)Cl Clc1c(CNC(C(c2c(OC)cccc2)(C)C)=O)cccc1
<SELFIES>
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][R... |
<SMILES>
C[N+](C)(C)C(Cc1ccccc1)C(=O)OCCCCCCCCOc1ccc(OC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
<RANDOM_SMILES>
c1ccc(CC(C(=O)OCCCCCCCCOc2ccc(OC(=O)c3ccc(cc3)S(=O)(=O)N)cc2)[N+](C)(C)C)cc1 C(OC(=O)C([N+](C)(C)C)Cc1ccccc1)CCCCCCCOc1ccc(OC(=O)c2ccc(S(=O)(N)=O)cc2)cc1 c1cc(CC(C(=O)OCCCCCCCCOc2ccc(OC(c3ccc(S(N)(=O)=O)cc3)=O)cc2)[N+]... |
<SMILES>
O=C(NC1CCCCCC1CO)c1cccc(F)c1F
<RANDOM_SMILES>
C1CCC(C(CC1)NC(c1c(F)c(F)ccc1)=O)CO N(C(=O)c1c(F)c(F)ccc1)C1CCCCCC1CO C1CCCC(NC(=O)c2c(F)c(ccc2)F)C(CO)C1
<SELFIES>
[O][=C][Branch1][=N][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F]
<BRICS>
[8*]CO [16*]c... |
<SMILES>
C=CCCCCC(CN(C=O)OCc1ccccc1)C(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[3*]ON(C=O)CC(CCCCC=C)C(=O)[O-] [4*]C[8*] [16*]c1ccccc1
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<CANONICAL>
COc1ccc(N(CCc2cccnc2)c2cccc(C(=O)[O-])c2)cc1OC1CCCC1
<RANDOMIZED>
C(Cc1cnccc1)N(c1cc(c(OC)cc1)OC1CCCC1)c1cccc(C([O-])=O)c1
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<SMILES>
CCC(C(N)=S)S(=O)(=O)NCc1ccc(C(F)(F)F)cc1
<RANDOM_SMILES>
c1(ccc(CNS(=O)(=O)C(C(N)=S)CC)cc1)C(F)(F)F c1cc(C(F)(F)F)ccc1CNS(=O)(=O)C(CC)C(=S)N CCC(C(N)=S)S(=O)(=O)NCc1ccc(C(F)(F)F)cc1
<SELFIES>
[C][C][C][Branch1][=Branch1][C][Branch1][C][N][=S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1]... |
<SMILES>
O=[P+](c1ccc2sc3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3c2c1)C(c1ccccc1)c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=[P+](c1ccc2sc3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3c2c1)C(c1ccccc1)c1ccccc1
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<CANONICAL>
CCC[NH2+]C(c1ncccn1)c1c(OC)cnn1CC
<RANDOMIZED>
c1(C([NH2+]CCC)c2ncccn2)n(ncc1OC)CC
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<SMILES>
O=C(CCN=C1NS(=O)(=O)c2ccccc21)NCCSc1ccc(Cl)cc1
<BRICS>
[MASK]
<ANSWER>
[11*]S[11*] [5*]N[5*] [4*]CC[4*] [16*]c1ccc(Cl)cc1 [1*]C(=O)CCN=C1NS(=O)(=O)c2ccccc21
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<SMILES>
Cc1ccc(-c2nn(-c3ccc(Br)cc3)c(N)c2C=O)cc1
<RANDOM_SMILES>
c1cc(C)ccc1-c1nn(c(N)c1C=O)-c1ccc(Br)cc1 c1(ccc(cc1)C)-c1c(C=O)c(n(-c2ccc(cc2)Br)n1)N c1(C=O)c(n(-c2ccc(Br)cc2)nc1-c1ccc(C)cc1)N
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#B... |
<SMILES>
CC[NH2+]CCCS(=O)(=O)N1CCCOCC1
<BRICS>
[MASK]
<ANSWER>
[4*]CC [5*]N1CCCOCC1 [4*]CCCS([12*])(=O)=O [5*][NH2+][5*]
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<SMILES>
O=[N+]([O-])c1cccc(CS(=O)(=O)c2nc3ccccc3s2)c1
<RANDOM_SMILES>
c1(S(Cc2cc([N+]([O-])=O)ccc2)(=O)=O)sc2ccccc2n1 c1c2nc(S(=O)(Cc3cccc([N+](=O)[O-])c3)=O)sc2ccc1 O=S(c1sc2ccccc2n1)(Cc1cccc([N+](=O)[O-])c1)=O
<SELFIES>
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][S][=Branch1][C][=O][=... |
<SMILES>
CCC(CC[NH+]1CCCCC1)COc1cccc(-c2ccccc2)c1
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [4*]CCC(C[4*])CC [16*]c1cccc([16*])c1 [5*][NH+]1CCCCC1 [16*]c1ccccc1
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<CANONICAL>
Clc1ccc2[nH]c3c(c2c1)CCCC3Nc1ncccn1
<RANDOMIZED>
c12c([nH]c3c1CCCC3Nc1ncccn1)ccc(Cl)c2
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<SMILES>
COC(=O)c1sc(Br)cc1N(CC1CCC(C)CC1)C1CCC(O)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc(N(CC2CCCCC2)C2CCCCC2)cs1
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<SMILES>
Cc1nn(-c2ccccc2)nc1C(=O)OCC(=O)c1ccccc1
<BRICS>
[MASK]
<ANSWER>
[4*]CC([6*])=O [3*]O[3*] [9*]n1nc([14*])c(C)n1 [16*]c1ccccc1 [1*]C([6*])=O
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<SMILES>
COc1ccc(S(=O)(=O)c2cc3c(cc2F)C(C)(C)CN3[Si](C(C)C)(C(C)C)C(C)C)cc1
<RANDOM_SMILES>
c1(S(=O)(=O)c2ccc(OC)cc2)c(F)cc2c(c1)N(CC2(C)C)[Si](C(C)C)(C(C)C)C(C)C CC(C)[Si](C(C)C)(N1CC(C)(c2c1cc(c(c2)F)S(=O)(=O)c1ccc(cc1)OC)C)C(C)C c1cc(ccc1OC)S(=O)(=O)c1c(F)cc2c(c1)N([Si](C(C)C)(C(C)C)C(C)C)CC2(C)C
<SELFIES>
[C][O]... |
<SMILES>
CCCC1CCC(C2CCC(OC(=O)OC(F)(F)F)CC2)CC1
<RANDOM_SMILES>
C1C(C2CCC(CC2)OC(OC(F)(F)F)=O)CCC(C1)CCC C1(CCC(OC(=O)OC(F)(F)F)CC1)C1CCC(CC1)CCC C1C(CCC(C1)OC(=O)OC(F)(F)F)C1CCC(CCC)CC1
<SELFIES>
[C][C][C][C][C][C][C][Branch2][Ring1][=Branch2][C][C][C][C][Branch1][#C][O][C][=Branch1][C][=O][O][C][Branch1][C][F][Bra... |
<SMILES>
CC[NH+](CC)CCOc1ccc(N(C(=O)c2ccccc2)c2ccc(Br)cc2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1ccccc1)N(c1ccccc1)c1ccccc1
|
<SMILES>
COC(=O)c1ccc(NC(=O)NC2CCCO2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)NC1CCCO1
|
<SMILES>
O=[N+]([O-])c1cccc2c1N(c1ccccc1Br)c1ccccc1S2
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(N2c3ccccc3Sc3ccccc32)cc1
|
<SMILES>
COc1ccccc1OCC(=O)N1CC2NC(=O)c3cc(cc(OCC4CC4)c3)OCC(=O)NCc3ccc(cc3)OC2C1
<RANDOM_SMILES>
C12NC(=O)c3cc(OCC4CC4)cc(OCC(=O)NCc4ccc(OC2CN(C1)C(COc1c(OC)cccc1)=O)cc4)c3 c12ccc(CNC(=O)COc3cc(cc(c3)C(NC3C(CN(C3)C(=O)COc3ccccc3OC)O1)=O)OCC1CC1)cc2 c12cc(cc(c1)OCC1CC1)C(NC1CN(C(=O)COc3ccccc3OC)CC1Oc1ccc(cc1)CNC(CO2)=... |
<SMILES>
CCN(CC)c1onc(-c2ccccc2)c1C[NH+](CC(O)COCC(C)C)CC1CC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2nocc2C[NH2+]CC2CC2)cc1
|
<SMILES>
COc1cccc(C2C(C(=O)Nc3ccccc3)=C(C)N=c3sc(=Cc4ccc(OCc5ccc(Br)cc5)cc4)c(=O)n32)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)C1=CN=c2sc(=Cc3ccc(OCc4ccccc4)cc3)c(=O)n2C1c1ccccc1
|
<SMILES>
CC1OCCC1C(O)c1ccc(Cl)c2ccccc12
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2c(CC3CCOC3)cccc2c1
|
<SMILES>
CCCS(=O)(=O)N1CCCC1C(=O)OCC(=O)Nc1cc(C)nn1-c1nc(C)cc(C)n1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COC(=O)C1CCCN1)Nc1ccnn1-c1ncccn1
|
<SMILES>
CCc1cnc(-c2ccc(OC)cc2)s1
<BRICS>
[MASK]
<ANSWER>
[8*]CC [16*]c1ccc([16*])cc1 [14*]c1cnc([14*])s1 [3*]OC
|
<CANONICAL>
CN1C(=O)N(CCCBr)C2(CCN(C(=O)[O-])CC2)C1=O
<RANDOMIZED>
O=C1N(C)C(=O)C2(N1CCCBr)CCN(CC2)C([O-])=O
|
<SMILES>
O=C(NC1(c2ccccc2)CC1)c1c(C[NH+]2CCC([NH2+]CCO)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccccc12
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NC1(c2ccccc2)CC1)c1c(C[NH+]2CCCCC2)c(-c2ccccc2)nc2ccccc12
|
<SMILES>
CC(C)Cn1c(SCc2ccccc2)nnc1N1CCOCC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CSc2nnc(N3CCOCC3)[nH]2)cc1
|
<SMILES>
COc1c(N2CC[NH+](CNC(=O)C3=C([O-])C4(O)C(=O)C5=C([O-])c6c(O)ccc(N(C)C)c6CC5CC4C([NH+](C)C)C3=O)C(C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CC2CC3Cc4ccccc4C=C3C(=O)C2C=C1C(=O)NC[NH+]1CCN(c2ccc3c(=O)ccn(C4CC4)c3c2)CC1
|
<CANONICAL>
[NH3+]C1c2ccccc2C(C=NN2CCS(=O)(=O)CC2)CC1(CC(=O)[O-])C(=O)c1ccccc1
<RANDOMIZED>
c1c2C(C=NN3CCS(CC3)(=O)=O)CC(C(c3ccccc3)=O)(C([NH3+])c2ccc1)CC(=O)[O-]
|
<SMILES>
C=C(CC)C(C)=C([NH2+]C1CCC(C)CC1)n1ncnc1N
<RANDOM_SMILES>
n1c(n(C(=C(C(=C)CC)C)[NH2+]C2CCC(C)CC2)nc1)N C1CC([NH2+]C(=C(C(CC)=C)C)n2ncnc2N)CCC1C n1(C(=C(C(CC)=C)C)[NH2+]C2CCC(C)CC2)c(ncn1)N
<SELFIES>
[C][=C][Branch1][Ring1][C][C][C][Branch1][C][C][=C][Branch1][=N][NH2+1][C][C][C][C][Branch1][C][C][C][C][Ring1... |
<SMILES>
NC(=O)C[NH2+]Cc1csc(C(=O)[O-])n1
<RANDOM_SMILES>
[NH2+](Cc1csc(C(=O)[O-])n1)CC(N)=O C(=O)(C[NH2+]Cc1nc(sc1)C([O-])=O)N C(c1nc(sc1)C([O-])=O)[NH2+]CC(=O)N
<SELFIES>
[N][C][=Branch1][C][=O][C][NH2+1][C][C][=C][S][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=N][Ring1][Branch2]
<BRICS>
[4*]CC(N)=O [14*]c1cs... |
<CANONICAL>
Nc1c(NCc2ccco2)ncnc1NNC(=O)c1ccc(Br)cc1
<RANDOMIZED>
c1cc(C(=O)NNc2ncnc(c2N)NCc2ccco2)ccc1Br
|
<SMILES>
Cc1cc(=O)n(-c2ccc3ncsc3c2)c(C)c1C(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1ccccn1-c1ccc2ncsc2c1
|
<SMILES>
[NH3+]CCCOC1CCN(C(=O)c2ccccc2Cc2ccccc2)CC1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [3*]O[3*] [8*]C[8*] [16*]c1ccccc1 [5*]N1CCC([15*])CC1 [1*]C([6*])=O [4*]CCC[NH3+]
|
<CANONICAL>
CC(=O)Nc1ccc(C[NH+]2CCC(CCc3ccccc3)(C3C=CCO3)C2)cc1
<RANDOMIZED>
C1(C2OCC=C2)(CCc2ccccc2)C[NH+](Cc2ccc(cc2)NC(C)=O)CC1
|
<CANONICAL>
CCCC1COc2ccccc21
<RANDOMIZED>
c1cccc2C(CCC)COc12
|
<SMILES>
Cc1c(N2CC[NH+](C)CC2)ccc(N)c1N
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(N2CC[NH2+]CC2)cc1
|
<CANONICAL>
CCN(CC)c1nc(Cl)nc(NC2CCC2)n1
<RANDOMIZED>
C1CCC1Nc1nc(nc(N(CC)CC)n1)Cl
|
<SMILES>
CC(C)c1cc(CC2CCCC[NH2+]2)c(O)c(C(F)F)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc([16*])c(O)c([16*])c1 [8*]C[8*] [8*]C(C)C [13*]C1CCCC[NH2+]1 [8*]C(F)F
|
<CANONICAL>
CCCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N(CCC)C(=O)OCOC(=O)c4ccc(OP(=O)([O-])[O-])cc4)c(C)c23)c1
<RANDOMIZED>
c1cc(ccc1OP([O-])(=O)[O-])C(OCOC(N(C(=O)c1cn2ncnc(c2c1C)Nc1cc(C(NCCC)=O)ccc1C)CCC)=O)=O
|
<SMILES>
CCCOc1cccc(C#N)c1N
<RANDOM_SMILES>
C(c1c(N)c(OCCC)ccc1)#N CCCOc1c(N)c(C#N)ccc1 C(Oc1c(N)c(ccc1)C#N)CC
<SELFIES>
[C][C][C][O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][N]
<BRICS>
[4*]CCC [16*]c1cccc(C#N)c1N [3*]O[3*]
<SCAFFOLD>
c1ccccc1
<TAGS>
aromatic ring
|
<CANONICAL>
CCn1nccc1-c1nc(N)ccc1[N+](=O)[O-]
<RANDOMIZED>
[O-][N+](=O)c1c(nc(cc1)N)-c1n(CC)ncc1
|
<SMILES>
CC(=O)CCNC(=O)CCc1ccc(NC(=O)CCOCCOCCNC(=O)CCN2C(=O)CC(C)(C)C2=O)cc1
<BRICS>
[MASK]
<ANSWER>
[4*]CCC(C)=O [10*]N1C(=O)CC(C)(C)C1=O [16*]c1ccc([16*])cc1 [3*]O[3*] [5*]N[5*] [4*]CC[4*] [1*]C(=O)CC[4*] [1*]C(=O)CC[8*]
|
<SMILES>
Cc1ccc(C)c(NC(=O)CSc2nnc(C)n2-c2ccc(F)cc2)c1
<RANDOM_SMILES>
c1c(ccc(c1)-n1c(nnc1SCC(=O)Nc1cc(C)ccc1C)C)F c1(c(ccc(C)c1)C)NC(=O)CSc1n(c(nn1)C)-c1ccc(F)cc1 c1c(c(C)ccc1C)NC(CSc1nnc(C)n1-c1ccc(cc1)F)=O
<SELFIES>
[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][S][C][=N][N][=C]... |
<CANONICAL>
CC(C)c1ccccc1-n1c(SCC(=O)NCCC2=CCCCC2)nc2ccccc2c1=O
<RANDOMIZED>
c1c2c(ccc1)nc(SCC(NCCC1CCCCC=1)=O)n(c2=O)-c1ccccc1C(C)C
|
<SMILES>
CN(CC(=O)N1CCC[NH+](Cc2ccsc2)CC1)S(=O)(=O)c1ccccc1
<RANDOM_SMILES>
c1cc(ccc1)S(=O)(N(C)CC(=O)N1CCC[NH+](CC1)Cc1ccsc1)=O [NH+]1(Cc2cscc2)CCN(CCC1)C(CN(C)S(=O)(=O)c1ccccc1)=O C1CC[NH+](CCN1C(CN(C)S(=O)(=O)c1ccccc1)=O)Cc1ccsc1
<SELFIES>
[C][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][NH1+1]... |
<SMILES>
CCC1(C(=O)NCCCC(C)C)CCC[NH2+]C1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CC[NH2+]CC1
|
<SMILES>
CC(C)Cc1cc(N2CC[NH2+]CC2)no1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc(N2CC[NH2+]CC2)no1
|
<SMILES>
Cn1nc(C(=O)Nc2ccc3oc(=O)ccc3c2)ccc1=O
<RANDOM_SMILES>
O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(=O)n(C)n1 c12ccc(oc2ccc(c1)NC(=O)c1nn(C)c(cc1)=O)=O C(c1ccc(n(C)n1)=O)(Nc1ccc2oc(=O)ccc2c1)=O
<SELFIES>
[C][N][N][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Br... |
<CANONICAL>
C=CC[NH2+]CC(=O)NCc1ccsc1
<RANDOMIZED>
c1c(CNC(=O)C[NH2+]CC=C)ccs1
|
<SMILES>
CC(C)N(C(=O)Cn1c(CNC(=O)c2cccnc2)nc2ccccc21)C(C)C
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccnc1 [1*]C(=O)C[8*] [4*]C(C)C [5*]N[5*] [4*]C[8*] [5*]N([5*])[5*] [1*]C([6*])=O [9*]n1c([14*])nc2ccccc21
|
<SMILES>
COc1ccc(Cc2nnc3n2CC[NH2+]C3C)cc1OC
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Cc2nnc3n2CC[NH2+]C3)cc1
|
<SMILES>
Cc1cc(I)ccc1N1C(=O)C(Cl)=C(c2cccs2)C1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1C=C(c2cccs2)C(=O)N1c1ccccc1
|
<SMILES>
Cc1cc(C)cc(C[NH2+]C2CCCC(CO)C2)c1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCCC([15*])C1 [8*]CO [16*]c1cc(C)cc(C)c1 [4*]C[8*] [5*][NH2+][5*]
|
<SMILES>
CCc1c(NC)ncnc1NCCCCC(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
c1cncnc1
|
<CANONICAL>
O=C(Nc1ccccc1-n1cnnn1)c1cc2ccccc2c(=O)o1
<RANDOMIZED>
c1(c(cccc1)NC(=O)c1oc(=O)c2c(c1)cccc2)-n1nnnc1
|
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