text stringlengths 37 3.91k |
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<SMILES>
Cn1cccc1C1CC(C(=O)N2CCOC(c3ccc(F)cc3)C2)NN1
<RANDOM_SMILES>
C(=O)(C1CC(NN1)c1cccn1C)N1CCOC(c2ccc(cc2)F)C1 N1C(c2cccn2C)CC(N1)C(=O)N1CC(OCC1)c1ccc(F)cc1 O=C(N1CCOC(c2ccc(cc2)F)C1)C1CC(c2n(ccc2)C)NN1
<SELFIES>
[C][N][C][=C][C][=C][Ring1][Branch1][C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C]... |
<SMILES>
COCCc1ccc(OC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1
<RANDOM_SMILES>
C(c1ccc(cc1)S(=O)(=O)N1CCC(CC1)C)(Oc1ccc(cc1)CCOC)=O O(C)CCc1ccc(OC(=O)c2ccc(S(=O)(N3CCC(CC3)C)=O)cc2)cc1 O(c1ccc(CCOC)cc1)C(c1ccc(S(N2CCC(CC2)C)(=O)=O)cc1)=O
<SELFIES>
[C][O][C][C][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][=Branch1][C][=O]... |
<SMILES>
C=CCCCCCCC(NC(=O)COCCOC)C(N)=O
<RANDOM_SMILES>
C=CCCCCCCC(NC(COCCOC)=O)C(N)=O C(COC)OCC(NC(CCCCCCC=C)C(=O)N)=O C(C(NC(CCCCCCC=C)C(=O)N)=O)OCCOC
<SELFIES>
[C][=C][C][C][C][C][C][C][C][Branch1][N][N][C][=Branch1][C][=O][C][O][C][C][O][C][C][Branch1][C][N][=O]
<BRICS>
[4*]C(CCCCCCC=C)C(N)=O [3*]O[3*] [5*]N[5*... |
<CANONICAL>
Cc1cc(C(C)(C)C)c(OCC2CCC(C)CC2)cc1C(C)(C)C
<RANDOMIZED>
C1C(CCC(C)C1)COc1c(cc(C)c(C(C)(C)C)c1)C(C)(C)C
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<SMILES>
CCC[NH2+]C(c1ccc(C)cc1F)c1cc(C)ccc1F
<BRICS>
[MASK]
<ANSWER>
[4*]C([8*])[8*] [4*]CCC [16*]c1ccc(C)cc1F [5*][NH2+][5*] [16*]c1cc(C)ccc1F
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<SMILES>
COCC(C)CC([NH3+])Cc1ncnn1CC(C)C
<BRICS>
[MASK]
<ANSWER>
[4*]CC(C)CC([NH3+])C[8*] [8*]CC(C)C [9*]n1ncnc1[14*] [3*]OC
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<SMILES>
Nc1cc(-c2ccc3c(c2)ncn3-c2ccnc(NCCc3ccccc3)n2)ccn1
<BRICS>
[MASK]
<ANSWER>
[4*]CC[8*] [16*]c1ccnc(N)c1 [5*]N[5*] [9*]n1cnc2cc([16*])ccc21 [16*]c1ccccc1 [14*]c1ccnc([14*])n1
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<SMILES>
O=C([O-])CONC(=O)NC1CCCCCCC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCCCCCC1
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<CANONICAL>
OCCn1cc(-c2ccc3[nH+]cc(Cc4ccc(O)cc4F)n3n2)cn1
<RANDOMIZED>
c12n(c(c[nH+]1)Cc1ccc(O)cc1F)nc(cc2)-c1cn(CCO)nc1
|
<CANONICAL>
CC[NH+](CC)CCCC[NH2+]Cc1ccccc1F
<RANDOMIZED>
c1cccc(C[NH2+]CCCC[NH+](CC)CC)c1F
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<SMILES>
O=C(CC1(O)CCC1)NCc1cccc(CN2CCCC2=O)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CC1CCC1)NCc1cccc(CN2CCCC2=O)c1
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<SMILES>
C=CCn1c(SCC(=O)NN2C(=O)NC(C)(CC)C2=O)nc2ccccc21
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CSc1nc2ccccc2[nH]1)NN1C(=O)CNC1=O
|
<SMILES>
Nc1c(Oc2ccc(Br)cc2F)ccc2ncccc12
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [16*]c1ccc2ncccc2c1N [16*]c1ccc(Br)cc1F
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<SMILES>
CCC1CC[NH+](Cc2ccno2)C1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc(C[NH+]2CCCC2)on1
|
<CANONICAL>
CCNc1cncc(C(=O)NC2Cc3ccccc3C2)n1
<RANDOMIZED>
c12ccccc1CC(C2)NC(=O)c1cncc(NCC)n1
|
<SMILES>
N#Cc1cccc(C(=O)Nc2c(-c3ccccc3)nc3ccccn23)c1
<BRICS>
[MASK]
<ANSWER>
[14*]c1nc2ccccn2c1[14*] [16*]c1cccc(C#N)c1 [5*]N[5*] [16*]c1ccccc1 [1*]C([6*])=O
|
<SMILES>
O=C(NOCc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)C(=O)NC2=O
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [8*]C(F)(F)F [4*]C[8*] [3*]ONC([6*])=O [16*]c1ccc2c(c1)C(=O)NC2=O
|
<SMILES>
CC(=O)c1c(-c2nc3ccc(I)cc3c(=O)n2-c2ccc(Cl)cc2)[nH][nH]c1=O
<RANDOM_SMILES>
c12cc(ccc2nc(n(-c2ccc(cc2)Cl)c1=O)-c1c(c([nH][nH]1)=O)C(=O)C)I c1(Cl)ccc(-n2c(-c3[nH][nH]c(c3C(C)=O)=O)nc3ccc(cc3c2=O)I)cc1 c1c(cc2c(=O)n(c(nc2c1)-c1[nH][nH]c(c1C(=O)C)=O)-c1ccc(Cl)cc1)I
<SELFIES>
[C][C][=Branch1][C][=O][C][=C][Branc... |
<CANONICAL>
Cc1cc(C)cc(CCC(=O)NC2(C(=O)[O-])CCCC2)c1
<RANDOMIZED>
N(C(=O)CCc1cc(cc(C)c1)C)C1(C([O-])=O)CCCC1
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<CANONICAL>
COc1cccc(COC(C)C(=O)N2CCCCC2C2OCCO2)c1
<RANDOMIZED>
C1N(C(C2OCCO2)CCC1)C(=O)C(OCc1cccc(c1)OC)C
|
<CANONICAL>
O=C1C[NH+](CC(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)CCN1
<RANDOMIZED>
C1(COc2ccccc2O1)C(N1CCN(C(C[NH+]2CC(NCC2)=O)=O)CC1)=O
|
<SMILES>
CC(C)(CO)NS(=O)(=O)c1c(F)cc(N)cc1F
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [4*]C(C)(C)CO [12*]S(=O)(=O)c1c(F)cc(N)cc1F
|
<SMILES>
CCC=C(C)C(=O)NCC(O)c1ccccc1
<RANDOM_SMILES>
O=C(NCC(c1ccccc1)O)C(C)=CCC c1c(cccc1)C(O)CNC(=O)C(C)=CCC C(=O)(NCC(c1ccccc1)O)C(=CCC)C
<SELFIES>
[C][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
<BRICS>
[1*]C(=O)C([7*])C [4*]CC([8*])O [7*]CCC [5*]N[... |
<CANONICAL>
COC(=O)C1=C(C23CC(C(=O)N(C)OC)(C2)C3)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
<RANDOMIZED>
C1(C23CC(C2)(C(=O)N(OC)C)C3)NC(c2nccs2)=NC(c2ccc(cc2Cl)F)C=1C(=O)OC
|
<SMILES>
CCN(C)c1n[nH]c(=S)n1C(C)C
<BRICS>
[MASK]
<ANSWER>
[4*]CC [8*]C(C)C [9*]n1c([14*])n[nH]c1=S [5*]N([5*])C
|
<SMILES>
CNC(=O)C1CCC[NH+](C(C)CC(=O)OC)C1
<BRICS>
[MASK]
<ANSWER>
[5*]NC [1*]C(=O)CC([4*])C [5*][NH+]1CCCC([15*])C1 [1*]C([6*])=O [3*]OC
|
<SMILES>
CCC(C)C(CC(=O)C([NH2+]CC(C(C)C)N(C)C)C(C)C)C(CC(O)[NH+]1CCCC(C(OC)C(C)C(O)[NH2+]C(CC2C=CC=CCC2)C(=O)NC(CCC(C)C(=O)[O-])C(=O)[O-])C1)OC
<SCAFFOLD>
[MASK]
<ANSWER>
C1=CCCC(CC[NH2+]CCCC2CCC[NH2+]C2)C=C1
|
<SMILES>
COc1ccc2c(c1)C=CC1C3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)C3C(C(C)=O)N21
<RANDOM_SMILES>
c1c(cc2C=CC3N(c2c1)C(C(C)=O)C1C(=O)N(c2c(ccc([N+]([O-])=O)c2)OC)C(=O)C13)OC C12C3C=Cc4cc(OC)ccc4N3C(C(=O)C)C1C(N(C2=O)c1c(OC)ccc([N+](=O)[O-])c1)=O c12C=CC3N(C(C4C3C(N(c3cc(ccc3OC)[N+](=O)[O-])C4=O)=O)C(=O)C)c1ccc(c2)OC
... |
<CANONICAL>
CCCCCC(C)OP(=O)(OC)OC(C)CCCCC
<RANDOMIZED>
C(C(OP(OC)(OC(C)CCCCC)=O)C)CCCC
|
<SMILES>
CCOc1cc(C(=O)N2CCN(c3cc(C)c4cccc(C)c4n3)CC2)cc(OCC)c1OCC
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1ccccc1)N1CCN(c2ccc3ccccc3n2)CC1
|
<SMILES>
CCN(C)c1nc(C(C)C)no1
<BRICS>
[MASK]
<ANSWER>
[4*]CC [8*]C(C)C [14*]c1noc([14*])n1 [5*]N([5*])C
|
<SMILES>
Cc1ccc(-c2ccc(C=NNC(N)=S)o2)cc1C
<RANDOM_SMILES>
Cc1cc(ccc1C)-c1ccc(o1)C=NNC(=S)N S=C(N)NN=Cc1ccc(o1)-c1ccc(C)c(c1)C c1(-c2ccc(C=NNC(N)=S)o2)cc(c(cc1)C)C
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][=Branch2][C][=N][N][C][Branch1][C][N][=S][O][Ring1][O][C][=C][Ring1][P][C]
<BRICS>
... |
<SMILES>
N#CC1(NC(=O)COC(=O)C=Cc2c(Cl)cccc2Cl)CCCC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COC(=O)C=Cc1ccccc1)NC1CCCC1
|
<SMILES>
N#Cc1cccc(NC(=O)c2ccnc(Nc3ccc(F)c(Cl)c3)c2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)c1ccnc(Nc2ccccc2)c1
|
<CANONICAL>
C[NH+]1CCSCC1c1noc(-c2cc(F)ccc2O)n1
<RANDOMIZED>
c1c(c(ccc1F)O)-c1nc(no1)C1CSCC[NH+]1C
|
<SMILES>
C[NH2+]C(Br)c1cc(Br)ccc1OC
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(Br)cc1[16*] [5*][NH2+]C [3*]OC [4*]C([8*])Br
|
<SMILES>
CC(=O)N1C2CCC1C[NH+](CCOc1ccc(NC(=O)c3cccc(F)c3)cc1-c1ccnn1C)C2
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccnn1C [16*]c1ccc([16*])c([16*])c1 [1*]C(C)=O [3*]O[3*] [16*]c1cccc(F)c1 [5*]N[5*] [5*]N1C2CCC1C[NH+]([5*])C2 [4*]CC[4*] [1*]C([6*])=O
|
<CANONICAL>
O=C(NC1CCc2ccccc21)C1CNNC1c1ccccc1
<RANDOMIZED>
N(C(C1C(NNC1)c1ccccc1)=O)C1CCc2ccccc21
|
<SMILES>
Cc1cc2c(cc1C)C(=CC(=O)N1CC[NH+](C)CC1)N(c1ccc(F)cc1)C2=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C=C1c2ccccc2C(=O)N1c1ccccc1)N1CC[NH2+]CC1
|
<SMILES>
CC(C)(C)C1CCN(C(=O)NC2CC[NH+](C3CCCC3O)CC2)C1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCC([15*])C1 [5*][NH+]1CCC([15*])CC1 [8*]C(C)(C)C [15*]C1CCCC1O [5*]N[5*] [1*]C([1*])=O
|
<SMILES>
C[NH2+]C1C(O)C(OC2C(NC(=O)C(O)CC[NH2+]NCN)CC([NH3+])C(OC3OC(C[NH3+])=CCC3[NH2+]CC(O)CC[NH3+])C2O)OCC1(C)O
<RANDOM_SMILES>
OC1C(C(CC(NC(C(O)CC[NH2+]NCN)=O)C1OC1C(C(C(C)(CO1)O)[NH2+]C)O)[NH3+])OC1C([NH2+]CC(CC[NH3+])O)CC=C(C[NH3+])O1 C1(OC(C(CC=1)[NH2+]CC(O)CC[NH3+])OC1C([NH3+])CC(C(OC2C(O)C(C(C)(O)CO2)[NH2+]C... |
<SMILES>
Nc1ccc(Cl)c(C(=O)NCC(O)C(F)(F)F)c1
<RANDOM_SMILES>
c1c(ccc(c1C(NCC(O)C(F)(F)F)=O)Cl)N FC(C(CNC(c1cc(ccc1Cl)N)=O)O)(F)F FC(C(CNC(c1cc(ccc1Cl)N)=O)O)(F)F
<SELFIES>
[N][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ri... |
<SMILES>
O=C1CCC2CCCCC2CC1=O
<RANDOM_SMILES>
C1CC2CCCCC2CC(C1=O)=O C1CC2C(CC(=O)C(=O)CC2)CC1 O=C1CCC2C(CC1=O)CCCC2
<SELFIES>
[O][=C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][O][=O]
<BRICS>
O=C1CCC2CCCCC2CC1=O
<SCAFFOLD>
O=C1CCC2CCCCC2CC1=O
<TAGS>
ring
|
<SMILES>
Brc1cccc(-c2nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s2)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc(Br)c1 [15*]C12CC3CC(CC(C3)C1)C2 [14*]c1nn2c([14*])nnc2s1
|
<SMILES>
Cn1ccc(C(=O)N2CC3CCC4(NC(=O)c5ccccc5N4)C3C2)n1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1NC2(CCC3CN(C(=O)c4cc[nH]n4)CC32)Nc2ccccc21
|
<SMILES>
COc1ccccc1C(=O)N1CCCN(C(=O)Cc2ccccc2C)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cc1ccccc1)N1CCCN(C(=O)c2ccccc2)CC1
|
<SMILES>
COc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C=O)n2Cc1ccc(Cl)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Cn2ccc3ccccc32)cc1
|
<CANONICAL>
CCC(O)(c1cc(C)cc(C)c1)C1CC1
<RANDOMIZED>
c1c(C)cc(cc1C)C(CC)(O)C1CC1
|
<SMILES>
Cc1cc(C(C[NH3+])N2CCSCC2)ccc1Br
<RANDOM_SMILES>
C([NH3+])C(c1ccc(c(c1)C)Br)N1CCSCC1 [NH3+]CC(c1ccc(Br)c(c1)C)N1CCSCC1 c1c(C)c(ccc1C(C[NH3+])N1CCSCC1)Br
<SELFIES>
[C][C][=C][C][Branch1][=C][C][Branch1][Ring1][C][NH3+1][N][C][C][S][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Br]
<BRICS>
[16*]c1ccc(Br)c(C)c1... |
<SMILES>
O=C(CSC1=[NH+]CCN1)c1cc2ccccc2o1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CSC1=[NH+]CCN1)c1cc2ccccc2o1
|
<SMILES>
COc1cc(N)ccc1COc1ccc(C(C)(C)C)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(COc2ccccc2)cc1
|
<SMILES>
C=CC(=O)N(Br)c1ccccc1
<BRICS>
[MASK]
<ANSWER>
C=CC(=O)N(Br)c1ccccc1
|
<SMILES>
COc1ccc(OC)c2c1cc(C(=O)NCC(=O)Nc1nc3ccccc3[nH]1)n2C
<RANDOM_SMILES>
N(CC(Nc1nc2ccccc2[nH]1)=O)C(=O)c1cc2c(ccc(c2n1C)OC)OC c1(n(C)c2c(c(OC)ccc2OC)c1)C(=O)NCC(=O)Nc1nc2c(cccc2)[nH]1 c12n(c(C(NCC(=O)Nc3nc4c(cccc4)[nH]3)=O)cc1c(ccc2OC)OC)C
<SELFIES>
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branc... |
<SMILES>
COCCN1c2c(cc3c(c2C)CC[NH2+]CC3)OCC1C
<BRICS>
[MASK]
<ANSWER>
[5*]N1c2c(cc3c(c2C)CC[NH2+]CC3)OCC1C [4*]CC[4*] [3*]OC
|
<CANONICAL>
CCC(C)(OC(C)C(=O)NCC[NH3+])C(C)=O
<RANDOMIZED>
O(C(C(NCC[NH3+])=O)C)C(C)(CC)C(=O)C
|
<SMILES>
CCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)COc3ccccc3)c2)sc2c1CCC(C)C2
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COc1ccccc1)Nc1cccc(SCC(=O)Nc2cc3c(s2)CCCC3)c1
|
<SMILES>
c1ccc(-c2c3ccccc3c(-c3ccc4cc(-c5ccccc5)c5ccccc5c4c3)c3ccccc23)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2c3ccccc3c(-c3ccc4cc(-c5ccccc5)c5ccccc5c4c3)c3ccccc23)cc1
|
<CANONICAL>
CCCCOC(=O)c1ccc(NC2=C(Sc3ccc(Cl)cc3)C(=O)N(c3ccc(C(C)=O)cc3)C2=O)cc1
<RANDOMIZED>
C1(C(Sc2ccc(cc2)Cl)=C(C(=O)N1c1ccc(cc1)C(=O)C)Nc1ccc(cc1)C(=O)OCCCC)=O
|
<SMILES>
COc1cc2c(Nc3ccc4[nH]ccc4c3)ccnc2cc1OCc1ccccc1
<RANDOM_SMILES>
c1cnc2cc(OCc3ccccc3)c(OC)cc2c1Nc1ccc2c(cc[nH]2)c1 c1(cc2nccc(Nc3ccc4c(cc[nH]4)c3)c2cc1OC)OCc1ccccc1 c1(OCc2ccccc2)c(cc2c(c1)nccc2Nc1cc2c([nH]cc2)cc1)OC
<SELFIES>
[C][O][C][=C][C][=C][Branch1][#C][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C... |
<SMILES>
CCCCCCCCCCNC(=O)Cc1noc2ccc(C)cc12
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2oncc2c1
|
<SMILES>
COc1c(C)ccc2c1C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CC[NH+]1C
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1OC(C2[NH2+]CCc3cc4c(cc32)OCO4)c2ccccc21
|
<CANONICAL>
CC(OC(=O)C(C)Oc1ccccc1)C(=O)Nc1ccccc1
<RANDOMIZED>
c1ccc(cc1)NC(C(OC(=O)C(Oc1ccccc1)C)C)=O
|
<CANONICAL>
COc1oc(C2CC(=CC(C)=Cc3ccc(C)c(C)c3)CO2)c(C)c(=O)c1C
<RANDOMIZED>
CC(=Cc1ccc(c(C)c1)C)C=C1COC(C1)c1c(C)c(c(C)c(OC)o1)=O
|
<SMILES>
CCNC(=O)C[NH+](CCOC)CC(=O)N(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
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<SMILES>
CCCCc1ccc(N=NC(c2ccccc2)c2csc(-c3ccccc3)n2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(N=NC(c2ccccc2)c2csc(-c3ccccc3)n2)cc1
|
<SMILES>
CC(C)c1noc(C[NH+]2CCCC2Cn2nc3c(cc2=O)CCCC3)n1
<RANDOM_SMILES>
CC(C)c1nc(on1)C[NH+]1CCCC1Cn1c(=O)cc2CCCCc2n1 n1(CC2[NH+](Cc3nc(no3)C(C)C)CCC2)c(=O)cc2c(CCCC2)n1 C1CCc2c(C1)nn(CC1[NH+](CCC1)Cc1nc(no1)C(C)C)c(=O)c2
<SELFIES>
[C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][O][C][NH1+1][C][C][C][C][Ring1][Bra... |
<SMILES>
Nc1c(F)c(S(=O)(=O)Nc2ccnc(Cl)n2)cc(Cl)c1Br
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(Nc1ccncn1)c1ccccc1
|
<SMILES>
N#CCCSc1ccccc1NC(=O)CCOc1ccccc1-c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCOc1ccccc1-c1ccccc1)Nc1ccccc1
|
<SMILES>
CC1(C)c2ccccc2N(c2ccccc2-c2ccc3oc4ccc(-c5ccccc5N5c6ccccc6C(C)(C)c6ccccc65)cc4c3c2)c2ccccc21
<RANDOM_SMILES>
c1cc(N2c3ccccc3C(C)(c3ccccc32)C)c(cc1)-c1cc2c3cc(-c4c(N5c6ccccc6C(c6c5cccc6)(C)C)cccc4)ccc3oc2cc1 c1cc(N2c3ccccc3C(C)(C)c3c2cccc3)c(-c2ccc3oc4c(c3c2)cc(-c2ccccc2N2c3c(C(C)(c5ccccc52)C)cccc3)cc4)cc1 c1c... |
<CANONICAL>
Cc1ccc(S(=O)(=O)NN=C2CCC3C(CNC(=O)[O-])C(C4(C)CCC(O[Si](C)(C)C(C)(C)C)CC4CO[Si](C)(C)C(C)(C)C)CCC23C)cc1
<RANDOMIZED>
C1(O[Si](C)(C(C)(C)C)C)CCC(C)(C2CCC3(C)C(=NNS(=O)(c4ccc(cc4)C)=O)CCC3C2CNC([O-])=O)C(C1)CO[Si](C(C)(C)C)(C)C
|
<CANONICAL>
O=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1ccc(NC(=S)NC2CCCCC2)cc1
<RANDOMIZED>
N(C12CC3CC(C1)CC(C3)C2)S(c1ccc(cc1)NC(=S)NC1CCCCC1)(=O)=O
|
<SMILES>
Cc1ccc2c3ccc(C)cc3n(-c3cc(-c4nc(C)nc(C)n4)c(-n4c5cc(C)ccc5c5ccc(C)cc54)cc3C#N)c2c1
<BRICS>
[MASK]
<ANSWER>
[14*]c1nc(C)nc(C)n1 [16*]c1cc([16*])c(C#N)cc1[16*] [9*]n1c2cc(C)ccc2c2ccc(C)cc21
|
<SMILES>
O=C(OCc1ccccn1)c1cccn1Cc1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(OCc1ccccn1)c1cccn1Cc1ccccc1
|
<SMILES>
CC(C)C[NH2+]CC1CCC(C[NH+](C)Cc2ccoc2)O1
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]([5*])C [16*]c1ccoc1 [4*]C[8*] [13*]C1CCC([13*])O1 [5*][NH2+][5*] [4*]CC(C)C
|
<SMILES>
NS(=O)(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1
<BRICS>
[MASK]
<ANSWER>
[5*]NS(N)(=O)=O [4*]C[8*] [9*]n1cc([16*])c([14*])n1 [16*]c1ccccc1
|
<SMILES>
C=C(C)COCCNc1cc(C#N)c2ccccc2n1
<RANDOM_SMILES>
N(CCOCC(=C)C)c1nc2ccccc2c(c1)C#N N#Cc1cc(NCCOCC(C)=C)nc2c1cccc2 c12ccccc1c(cc(n2)NCCOCC(=C)C)C#N
<SELFIES>
[C][=C][Branch1][C][C][C][O][C][C][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][N]
<BRICS>
[3*]O[3*] [4*]CC(=C)C ... |
<SMILES>
CC1OC(F)(COP(=O)([O-])OP(=O)([O-])[O-])C(O)C1(C)O
<BRICS>
[MASK]
<ANSWER>
[3*]OP(=O)([O-])OP(=O)([O-])[O-] [4*]C[8*] [13*]C1(F)OC(C)C(C)(O)C1O
|
<SMILES>
CC(C[NH3+])Cc1ccc2c(c1)C(C)(C)C(=O)N2C
<BRICS>
[MASK]
<ANSWER>
[8*]CC(C)C[NH3+] [16*]c1ccc2c(c1)C(C)(C)C(=O)N2C
|
<SMILES>
C[NH2+]C(C)c1ccc(NC(=O)Nc2cn(C)nc2C)cc1
<RANDOM_SMILES>
N(c1c(nn(c1)C)C)C(=O)Nc1ccc(C([NH2+]C)C)cc1 c1cc(ccc1NC(Nc1cn(C)nc1C)=O)C(C)[NH2+]C c1(c(cn(C)n1)NC(Nc1ccc(cc1)C([NH2+]C)C)=O)C
<SELFIES>
[C][NH2+1][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][N][Branch1][C][C][N... |
<SMILES>
Cc1ccc(C(=O)Nc2cccc(C)c2C)cc1NS(=O)(=O)c1ccc(Cl)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(C)c([16*])c1 [16*]c1cccc(C)c1C [12*]S(=O)(=O)c1ccc(Cl)cc1 [5*]N[5*] [1*]C([6*])=O
|
<SMILES>
Cc1ccc(NS(=O)(=O)c2cc(C#N)ccc2C)cc1F
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [16*]c1ccc(C)c(F)c1 [12*]S(=O)(=O)c1cc(C#N)ccc1C
|
<CANONICAL>
O=C(Cn1c(=O)c(CCC(=O)NC2CCCCC2)nc2ccccc21)NCc1ccccc1Cl
<RANDOMIZED>
C(C(NC1CCCCC1)=O)Cc1nc2ccccc2n(CC(=O)NCc2ccccc2Cl)c1=O
|
<SMILES>
O=C(COc1ccc(Cl)cc1Cl)OCc1nc(-c2cccs2)no1
<RANDOM_SMILES>
o1c(COC(COc2ccc(Cl)cc2Cl)=O)nc(n1)-c1sccc1 c1cc(Cl)cc(Cl)c1OCC(OCc1nc(-c2cccs2)no1)=O c1cc(Cl)cc(Cl)c1OCC(OCc1onc(-c2cccs2)n1)=O
<SELFIES>
[O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][C][C][=N][C][Branch1][Br... |
<SMILES>
COc1ccc(COCCCC=CCO)cc1
<BRICS>
[MASK]
<ANSWER>
[4*]CCCC[7*] [16*]c1ccc([16*])cc1 [3*]O[3*] [7*]CCO [4*]C[8*] [3*]OC
|
<SMILES>
CCc1cc(Cn2cc(C(=O)C(=O)Nc3cc(C)ns3)c3ccccc32)on1
<BRICS>
[MASK]
<ANSWER>
[14*]c1cc(C)ns1 [1*]C(=O)C([6*])=O [8*]C[8*] [5*]N[5*] [14*]c1cc([14*])on1 [8*]CC [9*]n1cc([16*])c2ccccc21
|
<SMILES>
Cc1ccc(C(=O)C(=O)NCC(C)O)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
CCC[NH2+]Cc1cn[nH]c1S(=O)(=O)N1CC2CCC(C1)O2
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(c1ccn[nH]1)N1CC2CCC(C1)O2
|
<SMILES>
CCn1nc(NCc2ccnn2CC)cc1C
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc(CNc2cc[nH]n2)[nH]n1
|
<CANONICAL>
CC(C)C(Cc1ccc(N(C)C)cc1)[NH2+]CCN
<RANDOMIZED>
c1c(ccc(c1)CC([NH2+]CCN)C(C)C)N(C)C
|
<SMILES>
CNC(=O)NCCCNc1nc(-c2ccc(Cl)cc2)nc2[nH]c(C)cc12
<BRICS>
[MASK]
<ANSWER>
[5*]NC [4*]CCC[4*] [5*]N[5*] [14*]c1nc([14*])c2cc(C)[nH]c2n1 [1*]C([1*])=O [16*]c1ccc(Cl)cc1
|
<SMILES>
Cc1nc(-c2cccc(NS(=O)(=O)c3c(C)nn(C)c3C)c2)cs1
<BRICS>
[MASK]
<ANSWER>
[14*]c1csc(C)n1 [5*]N[5*] [12*]S(=O)(=O)c1c(C)nn(C)c1C [16*]c1cccc([16*])c1
|
<SMILES>
Cn1nccc1C(O)Cc1cc(F)ccc1F
<RANDOM_SMILES>
c1(cc(F)ccc1F)CC(O)c1ccnn1C c1(cc(ccc1F)F)CC(c1ccnn1C)O c1cc(F)cc(CC(O)c2n(C)ncc2)c1F
<SELFIES>
[C][N][N][=C][C][=C][Ring1][Branch1][C][Branch1][C][O][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F]
<BRICS>
[14*]c1ccnn1C [8*]CC([8*])O [16*]c1cc(F)ccc1F
... |
<SMILES>
CCCCCCCCCCCCCc1cc(Oc2ccccc2)cc(O)c1S(=O)(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[8*]CCCCCCCCCCCCC [3*]O[3*] [16*]c1ccccc1 [16*]c1cc([16*])c(S(=O)(=O)[O-])c(O)c1
|
<SMILES>
CN1C(=O)C(C)(C)C(=S)N(CCCCc2ccccc2)C1=S
<BRICS>
[MASK]
<ANSWER>
[4*]CCCC[8*] [16*]c1ccccc1 [5*]N1C(=S)N(C)C(=O)C(C)(C)C1=S
|
<SMILES>
Cc1ccc(S(=O)c2cn(Cc3ccccc3)nn2)cc1
<BRICS>
[MASK]
<ANSWER>
[9*]n1cc(S(=O)c2ccc(C)cc2)nn1 [16*]c1ccccc1 [8*]C[8*]
|
<SMILES>
CCC(C[NH3+])Cc1nc(-c2ncc(Br)cc2Br)no1
<RANDOM_SMILES>
c1(Br)cc(Br)cnc1-c1noc(n1)CC(CC)C[NH3+] c1(-c2c(Br)cc(cn2)Br)nc(CC(CC)C[NH3+])on1 o1nc(nc1CC(CC)C[NH3+])-c1c(Br)cc(Br)cn1
<SELFIES>
[C][C][C][Branch1][Ring1][C][NH3+1][C][C][=N][C][Branch1][=N][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Br][=N... |
<CANONICAL>
C=CCCC[SiH]1CCC(c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)CC1
<RANDOMIZED>
C=CCCC[SiH]1CCC(c2ccc(OC(c3ccc(cc3)Cl)=O)cc2)CC1
|
<SMILES>
CCCCCCCCCOc1ccc(C=Nn2c(C)nnc2SC)c(Cl)c1
<SCAFFOLD>
[MASK]
<ANSWER>
C(=Nn1cnnc1)c1ccccc1
|
<SMILES>
Cc1noc(C=Cc2c(C)[nH]c3ccccc23)c1[N+](=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
C(=Cc1c[nH]c2ccccc12)c1ccno1
|
<SMILES>
CC(=O)Nc1ccc2c(n1)-c1ccc(OCC(C)(CC(C)C)N(C(=O)[O-])C(C)(C)C)cc1OC2
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)[O-] [4*]CC([4*])(C)CC(C)C [1*]C(C)=O [3*]O[3*] [14*]c1ccc2c(n1)-c1ccc([16*])cc1OC2 [5*]N[5*] [5*]N([5*])[5*] [4*]C(C)(C)C
|
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