text stringlengths 37 3.91k |
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<SMILES>
CC(C)C(NC(=O)C1CC[NH+](CC(=O)Nc2cc(C(=O)NC3CCCC3)ccc2Cl)CC1)C(=O)Nc1ccc(C(=O)NCc2ccc(F)cc2)cc1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCCC1 [1*]C(=O)C([4*])C(C)C [5*][NH+]1CCC([15*])CC1 [16*]c1ccc([16*])cc1 [16*]c1ccc(F)cc1 [5*]N[5*] [4*]C[8*] [16*]c1ccc(Cl)c([16*])c1 [1*]C([6*])=O [1*]C(=O)C[4*]
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<SMILES>
COc1ccc(-c2cccc(CF)c2)c2c1C(=O)C(Cc1ccc(C(=O)[O-])cc1)C2
<RANDOM_SMILES>
C1(Cc2ccc(cc2)C([O-])=O)C(=O)c2c(OC)ccc(-c3cccc(CF)c3)c2C1 c1(ccc(cc1)CC1Cc2c(-c3cccc(c3)CF)ccc(c2C1=O)OC)C(=O)[O-] c1(CC2C(c3c(c(ccc3OC)-c3cccc(c3)CF)C2)=O)ccc(C(=O)[O-])cc1
<SELFIES>
[C][O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C]... |
<SMILES>
NN=C1CCCc2c1[nH]c1ccc([N+](=O)[O-])cc21
<SCAFFOLD>
[MASK]
<ANSWER>
N=C1CCCc2c1[nH]c1ccccc21
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<SMILES>
C#CCN(C)C(=O)CC1CSCC[NH2+]1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C[8*] [13*]C1CSCC[NH2+]1 [4*]CC#C [5*]N([5*])C
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<SMILES>
O=P(c1ccncc1)(c1ccncc1)c1ccc2ccc3c(-c4ccc5ccc6cccnc6c5n4)ccc4ccc1c2c43
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc2ccc3c(P(=O)(c4ccncc4)c4ccncc4)ccc4ccc1c2c43 [14*]c1ccc2ccc3cccnc3c2n1
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<SMILES>
CC[NH+](CC)CCCNc1ccc2[nH+]cc(-c3ccccc3)n2n1
<RANDOM_SMILES>
n12c(ccc(NCCC[NH+](CC)CC)n2)[nH+]cc1-c1ccccc1 c1cc(ccc1)-c1c[nH+]c2ccc(NCCC[NH+](CC)CC)nn21 c1(ccccc1)-c1c[nH+]c2ccc(nn12)NCCC[NH+](CC)CC
<SELFIES>
[C][C][NH1+1][Branch1][Ring1][C][C][C][C][C][N][C][C][=C][C][=NH1+1][C][=C][Branch1][=Branch2][C][=C... |
<SMILES>
COc1ccccc1S(=O)(=O)N1CCC(O)C(C)C1
<BRICS>
[MASK]
<ANSWER>
[3*]OC [12*]S(=O)(=O)c1ccccc1[16*] [5*]N1CCC(O)C(C)C1
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<SMILES>
CCCNC(=O)c1ccccc1NC(=O)C[NH+]1CCC(C(=O)N2CCCC2C(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C[NH+]1CCC(C(=O)N2CCCC2C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)CC1)Nc1ccccc1
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<SMILES>
CCNC(=O)c1c(C)sc2nc(Cc3cc(F)ccc3C3CC3)cc(=O)n12
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(F)cc1[16*] [15*]C1CC1 [14*]c1cc(=O)n2c([14*])c(C)sc2n1 [4*]CC [8*]C[8*] [5*]N[5*] [1*]C([6*])=O
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<SMILES>
C=CC=CCC=CCOc1coc(COC(=O)c2ccccc2)cc1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(OCc1cc(=O)cco1)c1ccccc1
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<SMILES>
CCOC(=O)CC[NH2+]C(C)c1cc2cccc(OC)c2o1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2occc2c1
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<SMILES>
C[NH+]1CCCC(n2cc(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(F)cc5)c4=O)cc3)c3c(N)ncnc32)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccc(-c2cn(C3CCC[NH2+]CC3)c3ncncc23)cc1)c1cn(CC2CCOCC2)cc(-c2ccccc2)c1=O
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<SMILES>
Cc1ccnc(NC(=O)C(=O)Nc2ccc(Cl)cc2C)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)C(=O)Nc1ccccn1
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<SMILES>
COc1cccc(OC(=O)C2(C(F)(F)F)CO2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Oc1ccccc1)C1CO1
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<SMILES>
CC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
<RANDOM_SMILES>
c1c(ccc2OCCOc12)N(CC(=O)N(C(C(=O)NC1CCCCC1)C)Cc1cc(Cl)c(cc1)Cl)S(=O)(c1ccccc1)=O c1(ccc(cc1Cl)CN(C(C)C(NC1CCCCC1)=O)C(CN(S(=O)(c1ccccc1)=O)c1ccc2c(OCCO2)c1)=O)Cl N(C1CCCCC1)C(C(N(Cc1cc(Cl)c(Cl)cc1)C(=O)CN(S(=O)(c... |
<SMILES>
CCCCOc1cccc(-c2c(N)sc(-c3ccccc3)c2O)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2csc(-c3ccccc3)c2)cc1
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<SMILES>
Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)NCCc1ccc2c(c1)OCO2
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)NCc2ccco2)c1
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<SMILES>
CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(CN(C)C(=O)[O-])CCC3(C)CCC12C
<RANDOM_SMILES>
C12C(CCC3(C)C2(CCC2(C)C3CC(CN(C)C([O-])=O)(C)CC2)C)(C2=CC(=O)C(=C(C)C2=CC=1)O)C C12=CC(=O)C(O)=C(C2=CC=C2C1(CCC1(C2(CCC2(C)CCC(CN(C([O-])=O)C)(C)CC21)C)C)C)C C1C2(C)C(CC(CC2)(CN(C([O-])=O)C)C)C2(C(C1)(C)C1=CC=C3C(C)=C(C... |
<CANONICAL>
Brc1ccccc1-c1nnc(-c2ccc(Br)c(Br)c2Br)s1
<RANDOMIZED>
Brc1ccccc1-c1sc(-c2ccc(Br)c(c2Br)Br)nn1
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<SMILES>
COC(=O)CNC(=O)C(c1ccc(C)cc1C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CC1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C [15*]C1CC1 [1*]C(=O)C([4*])[8*] [3*]O[3*] [16*]c1ccc(C)cc1C [5*]N[5*] [5*]N([5*])[5*] [1*]C([1*])=O [4*]C(C)(C)C [3*]OC
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<SMILES>
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(SCc4ccc(F)cc4)s3)C2c2ccc(OCC)cc2)cc1
<BRICS>
[MASK]
<ANSWER>
[11*]S[11*] [4*]CC [3*]O[3*] [7*]C([8*])[O-] [16*]c1ccc([16*])cc1 [16*]c1ccc(F)cc1 [4*]CCC [4*]C[8*] [14*]c1nnc([14*])s1 [7*]C1C(=O)C(=O)N([10*])C1[13*]
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<SMILES>
CC1(C(=O)N2CCOCC2)CCC([NH3+])CC1
<BRICS>
[MASK]
<ANSWER>
[15*]C1(C)CCC([NH3+])CC1 [1*]C([6*])=O [5*]N1CCOCC1
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<SMILES>
O=C(NCC(=O)N1CCC(C[NH+]2CCOCC2)CC1)C1CCCCC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCC(=O)N1CCC(C[NH+]2CCOCC2)CC1)C1CCCCC1
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<SMILES>
COc1cc(-c2oc3ccccc3c(=O)c2OC(=O)C(C)(C)C)cc(Br)c1OC
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1cc(-c2ccccc2)oc2ccccc12
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<SMILES>
COC(=O)C(=CNc1ccccc1N)NC(=O)c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NC=CNc1ccccc1)c1ccccc1
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<SMILES>
CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(SC)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N(CCc1ccccc1)Cc1ccccc1
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<SMILES>
O=C(Nc1ccc(Br)cn1)C1CCC[NH+](C2CCOC2=O)C1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccn1)C1CCC[NH+](C2CCOC2=O)C1
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<SMILES>
COC(CCc1ccccc1)(OC)C(C)[NH3+]
<RANDOM_SMILES>
C(Cc1ccccc1)C(OC)(C(C)[NH3+])OC c1cc(ccc1)CCC(OC)(C([NH3+])C)OC C(C(OC)(OC)CCc1ccccc1)([NH3+])C
<SELFIES>
[C][O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][Ring1][O][C][C][Branch1][C][C][NH3+1]
<BRICS>
[16*]c1ccccc1 [4*]C([4*])(CC[8*])C... |
<SMILES>
Fc1ccc(CC2[NH2+]CCO2)cc1
<BRICS>
[MASK]
<ANSWER>
[13*]C1[NH2+]CCO1 [16*]c1ccc(F)cc1 [8*]C[8*]
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<SMILES>
Cc1ccc2nnc(C3CCCCO3)n2c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccn2c(C3CCCCO3)nnc2c1
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<CANONICAL>
CC(C)C(NC(=O)c1ccc2c(c1)OCO2)C(=O)NN=Cc1cccc2ccccc12
<RANDOMIZED>
c1(C(=O)NC(C(C)C)C(NN=Cc2c3c(ccc2)cccc3)=O)ccc2c(c1)OCO2
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<SMILES>
Cc1cc(N)ccc1NC(=O)C[NH+]1CCOC(C)(C)C1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [5*][NH+]1CCOC(C)(C)C1 [1*]C(=O)C[4*] [16*]c1ccc(N)cc1C
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<SMILES>
CCOC(=O)CSc1nnc(NC(=O)c2nn(-c3ccccc3C(F)(F)F)c(C)cc2=O)s1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1nncs1)c1nn(-c2ccccc2)ccc1=O
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<SMILES>
O=C(CC1CC[NH+](C2CC2)CC1)NC1CCCCC1
<RANDOM_SMILES>
[NH+]1(CCC(CC1)CC(=O)NC1CCCCC1)C1CC1 [NH+]1(CCC(CC(NC2CCCCC2)=O)CC1)C1CC1 C(C(NC1CCCCC1)=O)C1CC[NH+](C2CC2)CC1
<SELFIES>
[O][=C][Branch1][P][C][C][C][C][NH1+1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch2][N][C][C][C][C][C][C][Ring1][=Bra... |
<SMILES>
CCCCCCCCCCC([NH2+]C)C(C)OC
<SCAFFOLD>
[MASK]
<ANSWER>
|
<CANONICAL>
O=[N+]([O-])c1ccc(CNc2ccsc2)c([N+](=O)[O-])c1
<RANDOMIZED>
c1(NCc2c([N+]([O-])=O)cc(cc2)[N+](=O)[O-])ccsc1
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<SMILES>
Cc1ccc(CN(C)c2nc3ccccc3n2C)o1
<RANDOM_SMILES>
n1c(n(c2c1cccc2)C)N(C)Cc1oc(cc1)C N(Cc1ccc(C)o1)(c1nc2ccccc2n1C)C C(N(c1n(C)c2c(n1)cccc2)C)c1ccc(o1)C
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][O][Ring2][Ring1][C]
... |
<SMILES>
CCNC(NCC(C)Oc1cccc(OC)c1)=[NH+]CC(=O)OC(C)(C)C
<RANDOM_SMILES>
O(C(C)(C)C)C(=O)C[NH+]=C(NCC(C)Oc1cccc(OC)c1)NCC c1(cccc(c1)OC(C)CNC(NCC)=[NH+]CC(=O)OC(C)(C)C)OC CC(C)(OC(C[NH+]=C(NCC(Oc1cc(ccc1)OC)C)NCC)=O)C
<SELFIES>
[C][C][N][C][Branch2][Ring1][Ring2][N][C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][R... |
<CANONICAL>
COc1ccc2c(c1)c(CC(=O)Nc1ccc3[nH]c(=O)[nH]c3c1)c(C)n2C(=O)c1ccc(Cl)cc1
<RANDOMIZED>
O=C(Nc1ccc2c(c1)[nH]c([nH]2)=O)Cc1c2cc(OC)ccc2n(c1C)C(c1ccc(Cl)cc1)=O
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<SMILES>
Cc1[nH]c2ccccc2c1CNC(=O)c1cccs1
<RANDOM_SMILES>
c1ccc2c([nH]c(c2CNC(c2sccc2)=O)C)c1 C(c1c2ccccc2[nH]c1C)NC(c1sccc1)=O c1ccc2[nH]c(c(c2c1)CNC(c1cccs1)=O)C
<SELFIES>
[C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1]
<BRICS>
[5*]N... |
<SMILES>
CN(C)c1ccc(C(NN)c2c(Br)nnn2C)cc1
<BRICS>
[MASK]
<ANSWER>
[14*]c1c(Br)nnn1C [16*]c1ccc([16*])cc1 [5*]N(C)C [8*]C([8*])NN
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<SMILES>
CCC(NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1[nH]c(-c2ccccc2)c[nH+]1
<RANDOM_SMILES>
c1([nH]c(=O)c2c(sc3c2CCC3)n1)CSCC(NC(c1[nH]c(-c2ccccc2)c[nH+]1)CC)=O [nH]1c([nH+]cc1-c1ccccc1)C(CC)NC(CSCc1nc2c(c(=O)[nH]1)c1CCCc1s2)=O CCC(c1[nH]c(c[nH+]1)-c1ccccc1)NC(CSCc1nc2c(c3c(s2)CCC3)c(=O)[nH]1)=O
<SELFIES>
[C][C][C][... |
<CANONICAL>
CCCCCC(O)CCCCCCCCCCC(CC)S(=O)(=O)[O-]
<RANDOMIZED>
[O-]S(C(CC)CCCCCCCCCCC(O)CCCCC)(=O)=O
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<SMILES>
CC(C)(C)n1nnc(-c2cccc(CNc3n[nH]c4ncnc(Nc5cccc(Cl)c5)c34)c2)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Nc2ncnc3[nH]nc(NCc4cccc(-c5nn[nH]n5)c4)c23)cc1
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<SMILES>
CC(=O)N1CCc2cc(NC(=O)c3cn(-c4ccc(F)cc4)nc3-c3ccc(C)cc3)ccc21
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccc2c(c1)CCN2)c1cn(-c2ccccc2)nc1-c1ccccc1
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<SMILES>
O=C([O-])c1cccc2c1OCCN2C(=O)N1CCCCC1
<BRICS>
[MASK]
<ANSWER>
[1*]C([1*])=O [6*]C(=O)[O-] [5*]N1CCOc2c([16*])cccc21 [5*]N1CCCCC1
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<SMILES>
CC1CCC([NH3+])(c2ncnn2C)CC1
<BRICS>
[MASK]
<ANSWER>
[15*]C1([NH3+])CCC(C)CC1 [14*]c1ncnn1C
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<SMILES>
Cc1ccc(=O)n(CC2C[NH+](C3CCCC3)C2)n1
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1cccnn1CC1C[NH+](C2CCCC2)C1
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<SMILES>
CC(C)[NH+]1CCC(NC(=O)N2CC3C(C2)C3(C)C)CC1
<RANDOM_SMILES>
C12C(C2(C)C)CN(C1)C(NC1CC[NH+](CC1)C(C)C)=O O=C(N1CC2C(C2(C)C)C1)NC1CC[NH+](C(C)C)CC1 C(C)([NH+]1CCC(NC(N2CC3C(C)(C)C3C2)=O)CC1)C
<SELFIES>
[C][C][Branch1][C][C][NH1+1][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Ri... |
<CANONICAL>
CC(O)C(C)Oc1cc(NS(=O)(=O)N2CC[NH2+]CC2C)nc(SCc2cccc(F)c2F)n1
<RANDOMIZED>
O(C(C(C)O)C)c1nc(SCc2cccc(F)c2F)nc(NS(=O)(N2C(C[NH2+]CC2)C)=O)c1
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<SMILES>
COc1ccc(C(=O)Nc2sc(C)c(C)c2C(=O)[O-])cc1OC
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])c([16*])c1 [5*]N[5*] [14*]c1sc(C)c(C)c1[16*] [1*]C([6*])=O [6*]C(=O)[O-] [3*]OC
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<CANONICAL>
O=C(Cl)c1ccc2c(Cl)c3c(nc2c1)CCCC3
<RANDOMIZED>
c12c(c(c3c(n2)CCCC3)Cl)ccc(C(=O)Cl)c1
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<SMILES>
CC(C)CCCCCC[NH2+]CCC1([NH3+])CCC1
<BRICS>
[MASK]
<ANSWER>
[15*]C1([NH3+])CCC1 [4*]CCCCCCC(C)C [4*]CC[8*] [5*][NH2+][5*]
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<SMILES>
C[NH2+]C(C)(C(=O)[O-])c1ccc(C(F)(F)F)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
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<SMILES>
NC(=O)C([NH3+])CSc1c(Cl)cccc1Cl
<RANDOM_SMILES>
c1(cccc(c1SCC(C(N)=O)[NH3+])Cl)Cl c1ccc(Cl)c(SCC([NH3+])C(=O)N)c1Cl S(CC(C(=O)N)[NH3+])c1c(Cl)cccc1Cl
<SELFIES>
[N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][S][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]
<BRICS>
[11*]S[11*] [4*]CC([NH3+])C(N... |
<SMILES>
[NH3+]Cc1ccccc1OCCC(F)F
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [16*]c1ccccc1[16*] [4*]CCC(F)F [8*]C[NH3+]
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<SMILES>
Cc1cccc(C(=O)C#C[NH+]2CCCCC2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C#C[NH+]1CCCCC1)c1ccccc1
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<SMILES>
CCNC(=[NH+]CCC(C)(C)C)N1CCC(C(=O)OCC)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCNCC1
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<CANONICAL>
C=CC1C[N+]2(Cc3cccc4ccccc34)CCC1CC2C(OCc1ccccc1)c1ccnc2ccccc12
<RANDOMIZED>
c1(COC(c2c3ccccc3ncc2)C2[N+]3(Cc4cccc5c4cccc5)CC(C(CC3)C2)C=C)ccccc1
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<SMILES>
C=CC(C)COCC(OC)OC
<RANDOM_SMILES>
O(CC(OC)OC)CC(C=C)C COC(OC)COCC(C)C=C O(CC(C=C)C)CC(OC)OC
<SELFIES>
[C][=C][C][Branch1][C][C][C][O][C][C][Branch1][Ring1][O][C][O][C]
<BRICS>
[3*]O[3*] [4*]CC(C)C=C [3*]OC [4*]CC([4*])[4*]
<SCAFFOLD>
<TAGS>
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<CANONICAL>
O=C([O-])c1cc(Br)ccc1NC1CCCC(C(=O)[O-])C1
<RANDOMIZED>
Brc1ccc(NC2CCCC(C2)C([O-])=O)c(C([O-])=O)c1
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<CANONICAL>
C[NH2+]C(c1ccc(Br)cc1)c1ccc(Br)cc1C(F)(F)F
<RANDOMIZED>
c1(ccc(C(c2ccc(Br)cc2C(F)(F)F)[NH2+]C)cc1)Br
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<CANONICAL>
Cc1nc2n(n1)CCN(C(=O)COc1ccc3oc4c(c3c1)CCCC4)C2
<RANDOMIZED>
n1c(C)nc2CN(C(=O)COc3cc4c5CCCCc5oc4cc3)CCn12
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<CANONICAL>
O=C(NCC[NH+]1CCCOCC1)N1CCCC(O)C1
<RANDOMIZED>
C(NC(=O)N1CCCC(O)C1)C[NH+]1CCCOCC1
|
<SMILES>
COc1cc(N2CC(O)CC2C[NH+](C)C)cc[nH+]1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc(N2CCCC2)cc[nH+]1
|
<CANONICAL>
CC(=O)NCCc1cc(C(=O)c2ccccc2)cc2ccc(S(C)(=O)=O)cc12
<RANDOMIZED>
C(C)(NCCc1cc(cc2c1cc(S(C)(=O)=O)cc2)C(=O)c1ccccc1)=O
|
<SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
<BRICS>
[MASK]
<ANSWER>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
|
<SMILES>
CC(C)Oc1cccc(SC(C)Cc2ccc(-c3cc(=O)[nH]o3)cc2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1cc(-c2ccc(CCSc3ccccc3)cc2)o[nH]1
|
<SMILES>
CCCCC(CC)CC1(CC(CC)CCCC)c2ccsc2-c2sccc21
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc2c(s1)-c1sccc1C2
|
<CANONICAL>
COC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc(C(=O)N(C)C)c1C
<RANDOMIZED>
s1c(c(C(OC)=O)c(C)c1C(=O)N(C)C)NC(=O)c1cc(OC)c(OC)cc1
|
<SMILES>
O=C(c1coc(C2CCOCC2)n1)N1CCCC1c1cccs1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCOCC1 [14*]c1coc([14*])n1 [5*]N1CCCC1[13*] [14*]c1cccs1 [1*]C([6*])=O
|
<SMILES>
CCOc1cc(C)ccc1NCc1ccc(CSC)o1
<RANDOM_SMILES>
c1(CNc2ccc(cc2OCC)C)ccc(o1)CSC C(C)Oc1c(ccc(C)c1)NCc1oc(cc1)CSC o1c(CNc2ccc(cc2OCC)C)ccc1CSC
<SELFIES>
[C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][Ring2][C][S][C][O][Ring1][Branch2]
<BRICS>
[14*]c1ccc([14*])o1 [11*... |
<SMILES>
Cc1cc(C)cc(N2C(=O)C(=Cc3cc(C)n(-c4ccc(OCc5ccc(F)cc5)cc4)c3C)C(=O)NC2=S)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1NC(=S)N(c2ccccc2)C(=O)C1=Cc1ccn(-c2ccc(OCc3ccccc3)cc2)c1
|
<SMILES>
CC(=O)c1ccc(N2CCN(c3nc(C)c4ccc(=O)n(-c5ccc(C(=O)NCc6ccc(C(F)(F)F)cc6)cc5)c4n3)CC2)cc1
<RANDOM_SMILES>
c1cc(ccc1N1CCN(CC1)c1nc(c2c(n1)n(c(=O)cc2)-c1ccc(cc1)C(NCc1ccc(C(F)(F)F)cc1)=O)C)C(=O)C c1cc(C(F)(F)F)ccc1CNC(=O)c1ccc(cc1)-n1c2c(ccc1=O)c(C)nc(N1CCN(c3ccc(cc3)C(=O)C)CC1)n2 N(C(c1ccc(cc1)-n1c(=O)ccc2c(C)nc(... |
<SMILES>
COC1COCCC1[NH2+]Cc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCOCC1[15*] [4*]C[8*] [5*][NH2+][5*] [3*]OC [14*]c1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
|
<SMILES>
FC1Cc2cnc(Cl)cc2-c2cc3ccccc3n21
<RANDOM_SMILES>
n1c(cc2c(CC(F)n3c4ccccc4cc3-2)c1)Cl c1c2CC(F)n3c4c(cccc4)cc3-c2cc(Cl)n1 c1cccc2n3C(Cc4cnc(Cl)cc4-c3cc12)F
<SELFIES>
[F][C][C][C][=C][N][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][Ring2][Ring1][C... |
<SMILES>
Oc1ccc(-c2nc(-c3ccccc3)c(-c3ccc(F)cc3)[nH]2)cc1O
<BRICS>
[MASK]
<ANSWER>
[14*]c1nc([14*])c([14*])[nH]1 [16*]c1ccccc1 [16*]c1ccc(F)cc1 [16*]c1ccc(O)c(O)c1
|
<SMILES>
Cc1c(NC(=O)c2c(C(F)(F)F)nn(C)c2Cl)cccc1OC(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)c1cn[nH]c1
|
<SMILES>
CC([NH3+])C(=O)NCCc1cccc2ccccc12
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2ccccc2c1
|
<CANONICAL>
CCCCCCCCCCCCCC#CC(=O)CC(=O)OC
<RANDOMIZED>
C(CCCCCCCCC)CCCC#CC(=O)CC(=O)OC
|
<SMILES>
CC1(CN2CCCCC2=O)CCC[NH2+]C1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CCCCN1CC1CCC[NH2+]C1
|
<CANONICAL>
CC(C)CSc1nc2ccccc2n1CC(=O)[O-]
<RANDOMIZED>
n1(c2c(nc1SCC(C)C)cccc2)CC([O-])=O
|
<CANONICAL>
O=C(c1ccsc1)N1CCC2(CCCN(C(=O)c3cnccn3)C2)C1
<RANDOMIZED>
c1cscc1C(=O)N1CCC2(C1)CCCN(C(c1cnccn1)=O)C2
|
<SMILES>
CCCC[NH2+]CCCCOc1c(OC)cccc1OC
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [4*]CCCC[4*] [5*][NH2+][5*] [4*]CCCC [3*]OC [16*]c1cccc([16*])c1[16*]
|
<SMILES>
C=CCc1ccccc1OCCCCn1c(CCCNC(=O)C2CCCO2)nc2ccccc21
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCCCc1nc2ccccc2n1CCCCOc1ccccc1)C1CCCO1
|
<SMILES>
Cc1cc(F)c(S(=O)(=O)Nc2cccc(C)c2Br)cc1N
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [12*]S(=O)(=O)c1cc(N)c(C)cc1F [16*]c1cccc(C)c1Br
|
<SMILES>
Cc1ccc(C)c(N(CCCC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc(C)ccc1C [16*]c1cccc(Cl)c1 [1*]C(=O)CCC[4*] [5*]N[5*] [16*]c1ccccc1 [4*]C[8*] [5*]N([5*])[5*] [1*]C(=O)C([4*])C[8*] [4*]C(C)(C)C [12*]S(C)(=O)=O
|
<SMILES>
CC(C)CC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC[NH+]=C(N)N)C(=O)NC(C)C(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
O=C(C1CCCN(S(=O)(=O)N2CCCC2)C1)N1CCC(Cc2nncn2CC2CC2)CC1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [15*]C1CCCN(S(=O)(=O)N2CCCC2)C1 [8*]C[8*] [5*]N1CCC([15*])CC1 [9*]n1cnnc1[14*] [1*]C([6*])=O
|
<SMILES>
CCCCC1(CC)CS(=O)(=O)c2cc(C[NH2+]CCP(=O)(OCC)OCC)c(OC)cc2C(c2ccccc2)N1
<RANDOM_SMILES>
C1C(NC(c2ccccc2)c2cc(OC)c(cc2S1(=O)=O)C[NH2+]CCP(OCC)(=O)OCC)(CC)CCCC C([NH2+]CCP(OCC)(=O)OCC)c1cc2c(C(NC(CC)(CS2(=O)=O)CCCC)c2ccccc2)cc1OC CCC1(NC(c2ccccc2)c2c(S(C1)(=O)=O)cc(c(c2)OC)C[NH2+]CCP(OCC)(=O)OCC)CCCC
<SELFIES>
... |
<SMILES>
COC(=O)c1c(OC)cc(C(F)F)nc1N
<RANDOM_SMILES>
C(F)(F)c1nc(c(C(=O)OC)c(OC)c1)N O=C(OC)c1c(OC)cc(C(F)F)nc1N C(F)(c1cc(c(C(OC)=O)c(n1)N)OC)F
<SELFIES>
[C][O][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][N][=C][Ring1][O][N]
<BRICS>
[14*]c1cc([16*])c([16*])c(N)n1... |
<SMILES>
ClCC#Cc1ccc(Cl)cc1
<BRICS>
[MASK]
<ANSWER>
ClCC#Cc1ccc(Cl)cc1
|
<CANONICAL>
CCn1nccc1C1(O)CC2CCC1C2
<RANDOMIZED>
n1(c(ccn1)C1(O)C2CC(CC2)C1)CC
|
<SMILES>
Cc1cc(C)c(-c2cccc(C)n2)c(C)c1
<RANDOM_SMILES>
c1(c(cc(C)cc1C)C)-c1nc(ccc1)C c1c(-c2c(C)cc(C)cc2C)nc(C)cc1 c1c(C)nc(-c2c(cc(C)cc2C)C)cc1
<SELFIES>
[C][C][=C][C][Branch1][C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][#C]
<BRICS>
[14*]c1cccc(C)n1 [16*]... |
<CANONICAL>
CC(C)CN(CCC(N)=S)C(=O)c1c(F)cccc1Br
<RANDOMIZED>
Brc1c(C(N(CCC(N)=S)CC(C)C)=O)c(ccc1)F
|
<SMILES>
CC(C)(CCc1ccccn1)CN=O
<RANDOM_SMILES>
C(Cc1ccccn1)C(C)(C)CN=O C(c1ncccc1)CC(CN=O)(C)C C(CCc1ccccn1)(CN=O)(C)C
<SELFIES>
[C][C][Branch1][C][C][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][N][=O]
<BRICS>
[8*]CCC(C)(C)CN=O [14*]c1ccccn1
<SCAFFOLD>
c1ccncc1
<TAGS>
aromatic ring
|
<SMILES>
OC1CCC2=C3CC4CCCC4CC3CCC2C1
<RANDOM_SMILES>
C1(O)CCC2C(CCC3C=2CC2CCCC2C3)C1 C12C(=C3CC4C(CC3CC1)CCC4)CCC(C2)O C12CC3CCCC3CC2=C2CCC(CC2CC1)O
<SELFIES>
[O][C][C][C][C][=C][C][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=Branch2][C][C][C][Ring1][=N][C][Ring1][P]
<BRICS>
OC1CCC2=C3CC4CCCC4CC3CCC2C1
<SCAFFOLD>... |
<CANONICAL>
Cc1ccc(S(=O)(=O)N2C3CCCC2c2cn[nH]c2C3=O)cc1
<RANDOMIZED>
C1(=O)C2CCCC(c3cn[nH]c13)N2S(=O)(c1ccc(cc1)C)=O
|
<CANONICAL>
CCN(CC)c1ccc([Si](C)(C)C)cc1
<RANDOMIZED>
[Si](C)(C)(C)c1ccc(N(CC)CC)cc1
|
<SMILES>
CC(C)(C)OC(=O)NCCc1[nH]c(-c2ccccc2)c[nH+]1
<BRICS>
[MASK]
<ANSWER>
[4*]CC[8*] [3*]O[3*] [5*]N[5*] [16*]c1ccccc1 [14*]c1c[nH+]c([14*])[nH]1 [1*]C([1*])=O [4*]C(C)(C)C
|
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