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<CANONICAL>
COC(=O)c1cc(NC(=O)C[NH+](C)Cc2c(C)noc2C)cc(C(=O)OC)c1
<RANDOMIZED>
c1(noc(c1C[NH+](CC(Nc1cc(C(=O)OC)cc(C(OC)=O)c1)=O)C)C)C
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<CANONICAL>
CN(C)C(=S)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1
<RANDOMIZED>
CN(C(=S)Oc1c(C(Nc2ccc(cc2)Cl)=O)cc(cc1)Cl)C
|
<SMILES>
O=C(c1cc2ccccc2s1)N1CC(O)C([NH+]2CCOCC2)C1
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [5*]N1CC([15*])C(O)C1 [14*]c1cc2ccccc2s1 [5*][NH+]1CCOCC1
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<SMILES>
CCC1(C)C([NH2+]C)CC1Oc1cc(Br)ccc1Cl
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc(Br)ccc1Cl [5*][NH2+]C [3*]O[3*] [8*]CC [15*]C1CC([15*])C1([15*])C
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<SMILES>
CC[NH2+]C(c1cc(Cl)ccc1I)c1nccnc1OC
<RANDOM_SMILES>
c1c(c(C([NH2+]CC)c2nccnc2OC)cc(Cl)c1)I n1ccnc(c1OC)C([NH2+]CC)c1c(I)ccc(c1)Cl n1c(c(C([NH2+]CC)c2c(I)ccc(Cl)c2)ncc1)OC
<SELFIES>
[C][C][NH2+1][C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][I][C][=N][C][=C][N][=C][Ring1][=Branch1][O][... |
<SMILES>
Cc1c(C=CC(=O)[O-])cccc1C(=O)N(C)CCO
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
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<SMILES>
COc1ccc(NC(=S)N=Nc2c(O)n(Cc3cc(C)ccc3C)c3ccc(Br)cc23)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc(C)ccc1C [16*]c1ccc([16*])cc1 [5*]NC(=S)N=Nc1c(O)n([9*])c2ccc(Br)cc12 [8*]C[8*] [3*]OC
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<SMILES>
C[NH+]1CCC(OC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1
<RANDOM_SMILES>
C1(OC(NCCc2ccc(cc2)S(N)(=O)=O)=O)CC[NH+](C)CC1 c1c(ccc(S(N)(=O)=O)c1)CCNC(OC1CC[NH+](C)CC1)=O N(CCc1ccc(S(N)(=O)=O)cc1)C(=O)OC1CC[NH+](CC1)C
<SELFIES>
[C][NH1+1][C][C][C][Branch2][Ring1][O][O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=B... |
<SMILES>
O=C([O-])Cc1nc(-c2ccccc2)nc2c1CCCC2
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2ncc3c(n2)CCCC3)cc1
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<SMILES>
O=C(Cn1cnc(-c2ccco2)cc1=O)Nc1cc(Cl)cc(Cl)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cn1cnc(-c2ccco2)cc1=O)Nc1ccccc1
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<SMILES>
COc1ccc(CC(NC(=O)c2ccc(C#N)cc2)C(N)=O)cc1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCCc1ccccc1)c1ccccc1
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<SMILES>
Cc1cccc(CSCC([NH3+])CCO)c1
<BRICS>
[MASK]
<ANSWER>
[4*]CC([NH3+])CCO [11*]S[11*] [4*]C[8*] [16*]c1cccc(C)c1
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<SMILES>
N#Cc1ccccc1OCC(=O)OCC(=O)N(Cc1ccccc1)Cc1ccccc1
<RANDOM_SMILES>
c1ccc(cc1)CN(Cc1ccccc1)C(=O)COC(=O)COc1c(cccc1)C#N O=C(N(Cc1ccccc1)Cc1ccccc1)COC(=O)COc1c(cccc1)C#N C(N(C(COC(=O)COc1c(cccc1)C#N)=O)Cc1ccccc1)c1ccccc1
<SELFIES>
[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][C][=Br... |
<SMILES>
CC1(CO)C(O)C2=C(C1O)C(C)(O)C1(CC1)C(C)(O)C2=O
<RANDOM_SMILES>
C1(O)C2=C(C(=O)C(C3(CC3)C2(O)C)(O)C)C(C1(CO)C)O C12C(C(CO)(C(O)C=2C(O)(C2(C(O)(C1=O)C)CC2)C)C)O C1(=O)C(C)(O)C2(C(O)(C)C3=C1C(O)C(C3O)(CO)C)CC2
<SELFIES>
[C][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][=C][Branch1][Branch1][C][Ring1][Branch2][O... |
<SMILES>
CCN(Cc1ccc2c(c1)OCO2)C(=O)c1sc(-c2ccc(F)cc2)nc1C
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc2c(c1)OCO2 [14*]c1nc(C)c([14*])s1 [4*]CC [16*]c1ccc(F)cc1 [4*]C[8*] [5*]N([5*])[5*] [1*]C([6*])=O
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<SMILES>
CCCn1c(=O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c([O-])c2ccccc21
<BRICS>
[MASK]
<ANSWER>
[14*]c1nc2ccc(C)cc2s1 [16*]c1ccc([16*])cc1 [5*]N[5*] [8*]CCC [1*]C([6*])=O [9*]n1c(=O)c([16*])c([O-])c2ccccc21
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<SMILES>
CC(Nc1ccc(Br)cc1)c1cnn(C)c1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [4*]C([8*])C [16*]c1cnn(C)c1 [16*]c1ccc(Br)cc1
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<SMILES>
COc1cc(NC(=O)C2CC[NH+](CC(=O)Nc3ccc(C(=O)NCC(C)C)cc3C)CC2)ccc1NC(=O)c1cccc(C)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C[NH+]1CCC(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)CC1)Nc1ccccc1
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<CANONICAL>
Cc1cc(=O)nc(-c2cccc(C[NH+]3CCC(c4ccccc4Cl)C3)c2)[nH]1
<RANDOMIZED>
C1C(c2ccccc2Cl)CC[NH+]1Cc1cc(-c2nc(cc(C)[nH]2)=O)ccc1
|
<SMILES>
CC(NC(=O)c1cccc2c1CCC2)C(=O)NCC[NH+]1CCCCC1
<RANDOM_SMILES>
O=C(NC(C(NCC[NH+]1CCCCC1)=O)C)c1cccc2c1CCC2 C1CCCC[NH+]1CCNC(C(C)NC(=O)c1c2CCCc2ccc1)=O C1[NH+](CCCC1)CCNC(=O)C(NC(c1c2c(ccc1)CCC2)=O)C
<SELFIES>
[C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ri... |
<CANONICAL>
COC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
<RANDOMIZED>
O=S(=O)(c1ccc(C(OCC(Nc2ccccc2C(=O)OC)=O)=O)cc1)N1CCOCC1
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<SMILES>
CC1CCc2sc(C(=O)OC(C)C(=O)NCc3ccc4c(c3)OCO4)cc2C1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COC(=O)c1cc2c(s1)CCCC2)NCc1ccc2c(c1)OCO2
|
<SMILES>
CCCCOc1c2n(cc(Br)c1=O)C1(CCN(C(=O)OC(C)(C)C)C1)CNC2=O
<RANDOM_SMILES>
C(N1CCC2(n3cc(Br)c(c(OCCCC)c3C(=O)NC2)=O)C1)(OC(C)(C)C)=O C(Oc1c2C(=O)NCC3(n2cc(c1=O)Br)CN(C(=O)OC(C)(C)C)CC3)CCC CC(C)(OC(N1CC2(CNC(=O)c3n2cc(c(c3OCCCC)=O)Br)CC1)=O)C
<SELFIES>
[C][C][C][C][O][C][=C][N][Branch1][#Branch2][C][=C][Branch1]... |
<SMILES>
CC1(CNc2ccc(C=O)cc2[N+](=O)[O-])CCC1
<RANDOM_SMILES>
c1c(ccc(c1[N+]([O-])=O)NCC1(CCC1)C)C=O [O-][N+](c1cc(ccc1NCC1(CCC1)C)C=O)=O c1(ccc(c([N+]([O-])=O)c1)NCC1(C)CCC1)C=O
<SELFIES>
[C][C][Branch2][Ring1][Ring2][C][N][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1][C][C]... |
<SMILES>
O=C1CC(c2ccc(F)cc2)CC2=C1C(c1ccco1)n1c(nc3ccccc31)N2
<RANDOM_SMILES>
c1cc(C2CC3Nc4n(C(c5ccco5)C=3C(C2)=O)c2ccccc2n4)ccc1F O=C1CC(c2ccc(cc2)F)CC2=C1C(n1c3c(cccc3)nc1N2)c1ccco1 c1c(ccc(c1)F)C1CC2Nc3n(C(C=2C(=O)C1)c1ccco1)c1c(n3)cccc1
<SELFIES>
[O][=C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring... |
<SMILES>
CC(C)c1ccc(COC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)cc1
<RANDOM_SMILES>
CC(C)c1ccc(COC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)cc1 C(NCC(OCc1ccc(C(C)C)cc1)=O)(=O)c1ccc(-c2ccccc2)cc1 c1ccccc1-c1ccc(cc1)C(=O)NCC(OCc1ccc(cc1)C(C)C)=O
<SELFIES>
[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#C][C][O][C][=Branch1][C][=O][C]... |
<SMILES>
CSc1nnc(NC(=O)C=Cc2ccc(C(C)(C)C)cc2)s1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C=Cc1ccccc1)Nc1nncs1
|
<SMILES>
O=C(C1CCN(c2ccc(-c3ccc(Cl)cc3)nn2)CC1)N1CCN(c2ccccc2F)CC1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCN([5*])CC1 [14*]c1ccc([14*])nn1 [5*]N1CCC([15*])CC1 [1*]C([6*])=O [16*]c1ccc(Cl)cc1 [16*]c1ccccc1F
|
<SMILES>
O=C(C(c1ccc(OCCc2ccccc2)cc1)C1(O)CCCCC1)N1CCC([NH+]2CCCCC2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C(c1ccc(OCCc2ccccc2)cc1)C1CCCCC1)N1CCC([NH+]2CCCCC2)CC1
|
<SMILES>
CCC(C)(CCC(C(=O)NNC(=O)C(C)(C)F)C(C)C)c1nnc(-c2ccccc2C(F)(F)F)n1C
<RANDOM_SMILES>
C(CC(C(NNC(=O)C(C)(F)C)=O)C(C)C)C(c1n(C)c(nn1)-c1c(C(F)(F)F)cccc1)(C)CC CCC(c1n(C)c(nn1)-c1c(C(F)(F)F)cccc1)(C)CCC(C(C)C)C(NNC(C(F)(C)C)=O)=O CC(C(C(=O)NNC(=O)C(C)(F)C)CCC(c1n(c(nn1)-c1ccccc1C(F)(F)F)C)(C)CC)C
<SELFIES>
[C][C]... |
<SMILES>
C#CCOc1ccc(CC(NC(=O)OC2(C)CC2)C(N)=O)cc1
<RANDOM_SMILES>
C1CC1(OC(NC(C(=O)N)Cc1ccc(cc1)OCC#C)=O)C C1CC1(C)OC(=O)NC(C(=O)N)Cc1ccc(OCC#C)cc1 C1(C)(OC(=O)NC(Cc2ccc(OCC#C)cc2)C(N)=O)CC1
<SELFIES>
[C][#C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][... |
<SMILES>
CCn1cnc(C#CC(C)[NH3+])c1
<BRICS>
[MASK]
<ANSWER>
[8*]CC [9*]n1cnc(C#CC(C)[NH3+])c1
|
<CANONICAL>
CNc1nc2cc(-c3cccc(CC(C)=O)c3)sc2n2c(C)c[nH+]c12
<RANDOMIZED>
N(C)c1c2[nH+]cc(C)n2c2c(cc(s2)-c2cccc(c2)CC(=O)C)n1
|
<SMILES>
COCc1nnc2sc(COc3ccc(Cl)cc3)nn12
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(OCc2nn3cnnc3s2)cc1
|
<SMILES>
CSCCCC[NH+]=C1NC(C)CC(C)S1
<RANDOM_SMILES>
CC1SC(NC(C1)C)=[NH+]CCCCSC C(SC)CCC[NH+]=C1NC(C)CC(S1)C C1(=[NH+]CCCCSC)NC(C)CC(S1)C
<SELFIES>
[C][S][C][C][C][C][NH1+1][=C][N][C][Branch1][C][C][C][C][Branch1][C][C][S][Ring1][Branch2]
<BRICS>
[11*]SC [4*]CCCC[NH+]=C1NC(C)CC(C)S1
<SCAFFOLD>
[NH+]=C1NCCCS1
<TAGS... |
<SMILES>
Cc1ccc(C=CS(=O)(=O)N2CC[NH+](Cc3ccsc3)CC2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(C=Cc1ccccc1)N1CC[NH+](Cc2ccsc2)CC1
|
<CANONICAL>
C#Cc1cc(Nc2nccc(Oc3ccc(C)c4ccccc34)n2)cc(C(=O)[O-])c1
<RANDOMIZED>
c1(cc(C([O-])=O)cc(Nc2nc(ccn2)Oc2ccc(C)c3c2cccc3)c1)C#C
|
<SMILES>
CCOc1ccc([N+](=O)[O-])c(NCCCCBr)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<CANONICAL>
CN1CC[NH2+]C(C(=O)NCCC2CCOCC2)C1
<RANDOMIZED>
C1[NH2+]C(CN(C1)C)C(=O)NCCC1CCOCC1
|
<SMILES>
CCC[NH2+]C1CCN(C(=O)N(C)CC)CC1C
<RANDOM_SMILES>
[NH2+](C1CCN(C(N(C)CC)=O)CC1C)CCC C(C[NH2+]C1C(CN(C(=O)N(C)CC)CC1)C)C CC1CN(CCC1[NH2+]CCC)C(N(C)CC)=O
<SELFIES>
[C][C][C][NH2+1][C][C][C][N][Branch1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Ring1][N][C]
<BRICS>
[4*]CC [4*]CCC [5*]N1CCC([15*])C(C)... |
<CANONICAL>
CS(=O)(=O)OCCOc1ccc2cc(-c3ccccc3-c3ccccc3-c3ccc4cc(OCCOS(C)(=O)=O)ccc4c3)ccc2c1
<RANDOMIZED>
c1ccc(c(c1)-c1ccc2cc(ccc2c1)OCCOS(C)(=O)=O)-c1c(-c2cc3c(cc2)cc(OCCOS(=O)(=O)C)cc3)cccc1
|
<SMILES>
CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1I
<BRICS>
[MASK]
<ANSWER>
[6*]C(=O)NN(C([6*])=O)C(C)(C)C [16*]c1ccccc1 [16*]c1ccccc1I
|
<SMILES>
CCOC(=O)COc1cccc(C(Cc2ccc(Cl)cc2)C(C)=O)c1
<RANDOM_SMILES>
c1cc(ccc1Cl)CC(C(=O)C)c1cccc(OCC(=O)OCC)c1 c1(CC(C(=O)C)c2cc(ccc2)OCC(OCC)=O)ccc(cc1)Cl O(C(=O)COc1cc(C(Cc2ccc(Cl)cc2)C(C)=O)ccc1)CC
<SELFIES>
[C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][Branch1][=N][C][C][=C][C]... |
<SMILES>
Clc1ccc(CSCCc2ccccn2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CSCCc2ccccn2)cc1
|
<SMILES>
CN(Cc1ccc(Cl)cc1)C(=O)NCC1CCCO1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ccccc1)NCC1CCCO1
|
<SMILES>
CCc1cc(O)cc(C)c1OCCCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(NCCCCOc1ccccc1)c1ccccc1
|
<CANONICAL>
CC(NC(=O)Nc1nc2c(s1)CCCCCC2)C(=O)N1CCOCC1
<RANDOMIZED>
C1CCc2sc(NC(NC(C)C(N3CCOCC3)=O)=O)nc2CCC1
|
<SMILES>
CCc1ccc(S(=O)(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
<BRICS>
[MASK]
<ANSWER>
[8*]CC [9*]n1c(=O)[nH]c2ccccc21 [5*]N1CCC([15*])CC1 [12*]S(=O)(=O)c1ccc([16*])cc1
|
<CANONICAL>
Cc1cc(C(=O)NCC2[NH2+]CCCC2(C)C)ccc1Br
<RANDOMIZED>
[NH2+]1C(C(C)(CCC1)C)CNC(c1cc(C)c(Br)cc1)=O
|
<SMILES>
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nc2sc(C)c(C)c2c1=O
<RANDOM_SMILES>
c12c(C)c(sc2nc(n(CC=C)c1=O)SCC(=O)Nc1c(C#N)c2c(CCCCC2)s1)C Cc1sc2c(c1C)c(n(c(SCC(Nc1sc3CCCCCc3c1C#N)=O)n2)CC=C)=O c1(SCC(=O)Nc2sc3CCCCCc3c2C#N)nc2c(c(n1CC=C)=O)c(C)c(C)s2
<SELFIES>
[C][=C][C][N][C][Branch2][Ring1][#Branch2][S][C][C][=Bra... |
<SMILES>
CC(C(=O)OC(C)(C)C)S(=O)(=O)CC(=O)OC(C)(C)C
<RANDOM_SMILES>
O=C(C(C)S(=O)(CC(OC(C)(C)C)=O)=O)OC(C)(C)C C(C)(C)(OC(C(C)S(=O)(CC(OC(C)(C)C)=O)=O)=O)C CC(OC(=O)C(S(=O)(=O)CC(=O)OC(C)(C)C)C)(C)C
<SELFIES>
[C][C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1]... |
<SMILES>
O=C(Nc1ccc2ncccc2c1)c1cccc(Br)c1F
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccc2ncccc2c1)c1ccccc1
|
<SMILES>
CC(=O)c1cccc(NC(=O)CCC(=O)N2CCC([NH3+])CC2)c1
<BRICS>
[MASK]
<ANSWER>
[6*]C(C)=O [16*]c1cccc([16*])c1 [5*]N1CCC([NH3+])CC1 [5*]N[5*] [1*]C(=O)CCC([1*])=O
|
<CANONICAL>
O=C([S-])SC(SCSC(SCS)SCSC(SC(=O)[S-])SC(=O)[S-])SC(=O)[S-]
<RANDOMIZED>
C(SC(SC(=O)[S-])SC(=O)[S-])SC(SCS)SCSC(SC(=O)[S-])SC([S-])=O
|
<SMILES>
O=C(NN=Cc1ccc(O)c(Br)c1)c1ccc(-n2c(-c3ccccc3)ccc2-c2ccccc2)cc1
<BRICS>
[MASK]
<ANSWER>
[9*]n1c([14*])ccc1[14*] [16*]c1ccc([16*])cc1 [6*]C(=O)NN=Cc1ccc(O)c(Br)c1 [16*]c1ccccc1
|
<SMILES>
COc1ccc(CCNS(=O)(=O)c2nnc(N)s2)cc1
<RANDOM_SMILES>
n1c(sc(S(NCCc2ccc(OC)cc2)(=O)=O)n1)N O=S(NCCc1ccc(OC)cc1)(c1nnc(s1)N)=O O=S(=O)(c1nnc(N)s1)NCCc1ccc(OC)cc1
<SELFIES>
[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][Branch1][C][N][S][Ring1][=Branch1]... |
<SMILES>
C=CCc1cc(OC)c(O)c(C(O)C(=O)[O-])c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<CANONICAL>
Cc1cc(C)n(CCCNC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)n1
<RANDOMIZED>
O=C(NCCCn1nc(cc1C)C)CCNS(c1ccc(c(c1)C)C)(=O)=O
|
<SMILES>
CC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc(-c2ccc(-c3ccc(NC(=O)C4CCCN4C(=O)OC(C)(C)C)cc3)n2-c2ccc(C(C)(C)C)cc2)cc1
<BRICS>
[MASK]
<ANSWER>
[9*]n1c([14*])ccc1[14*] [8*]C(C)(C)C [3*]O[3*] [16*]c1ccc([16*])cc1 [5*]N1CCCC1[13*] [5*]N[5*] [1*]C([1*])=O [1*]C([6*])=O [4*]C(C)(C)C
|
<SMILES>
Cc1cccc(N2CC[NH+](C3=C(Sc4nc(C)cc(C)c4C#N)C(=O)N(c4ccccc4C#N)C3=O)CC2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1C(Sc2ccccn2)=C([NH+]2CCN(c3ccccc3)CC2)C(=O)N1c1ccccc1
|
<SMILES>
Cc1ccc(Cc2nsc(N(CCC(=O)N3CC(C)OC(C)C3)Cc3ccco3)n2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCN(Cc1ccco1)c1nc(Cc2ccccc2)ns1)N1CCOCC1
|
<SMILES>
CCC1=CCC(Cc2ccc(CC3CCC(Cc4ccc(CC)cc4)CC3)cc2)C=C1
<BRICS>
[MASK]
<ANSWER>
[15*]C1C=CC(CC)=CC1 [16*]c1ccc([16*])cc1 [8*]C[8*] [15*]C1CCC([15*])CC1 [8*]CC
|
<CANONICAL>
O=C([O-])CN1CCN(Cc2cc(C#Cc3ccc(NC(=O)c4ccncc4)cc3)ccn2)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1
<RANDOMIZED>
C(C(=O)[O-])[NH+]1CCN(CCN(Cc2nccc(C#Cc3ccc(NC(c4ccncc4)=O)cc3)c2)CCN(CC([O-])=O)CC1)CC([O-])=O
|
<SMILES>
CCn1c2ccccc2c2cc(NC(=O)C=C(C)NNC(=O)c3ccccc3OC)ccc21
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [1*]C(=O)C[7*] [6*]C(=O)NNC([7*])C [5*]N[5*] [9*]n1c2ccccc2c2cc([16*])ccc21 [8*]CC [3*]OC
|
<CANONICAL>
COc1ccccc1CCNC(=O)c1cc2scc(Br)c2n1Cc1ccc(C(F)(F)F)cc1
<RANDOMIZED>
n1(Cc2ccc(cc2)C(F)(F)F)c2c(csc2cc1C(=O)NCCc1c(OC)cccc1)Br
|
<SMILES>
CC(=O)C1C(=O)OC(C)C1CC(=O)c1ccccc1
<RANDOM_SMILES>
O1C(=O)C(C(=O)C)C(C1C)CC(=O)c1ccccc1 O1C(C(C(CC(=O)c2ccccc2)C1C)C(C)=O)=O C(C1C(C(=O)C)C(=O)OC1C)C(=O)c1ccccc1
<SELFIES>
[C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][Ring1][#Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring... |
<CANONICAL>
CCCC1CCN(S(=O)(=O)c2c(C[NH3+])n[nH]c2C)C1
<RANDOMIZED>
c1(c([nH]nc1C[NH3+])C)S(=O)(N1CC(CC1)CCC)=O
|
<SMILES>
CC[NH2+]CC1CCN(c2ccc(C)cc2C)C1
<RANDOM_SMILES>
c1c(C)cc(c(N2CC(CC2)C[NH2+]CC)c1)C C1C(CN(c2c(C)cc(cc2)C)C1)C[NH2+]CC N1(CCC(C[NH2+]CC)C1)c1ccc(C)cc1C
<SELFIES>
[C][C][NH2+1][C][C][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][=N]
<BRICS>
[5*]N1CCC([15*])C1 [4*]CC [... |
<SMILES>
O=C(c1ccco1)C(F)(F)c1cccc(Cl)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc(Cl)c1 [14*]c1ccco1 [6*]C(=O)C([8*])(F)F
|
<SMILES>
Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cn1cccn1)Nc1cnn(Cc2ccccc2)c1
|
<SMILES>
Cc1ccc2nc(C(C#N)=Cc3cc(C)n(-c4ccc(Cl)cc4Cl)c3C)[nH]c2c1
<RANDOM_SMILES>
n1c(C(C#N)=Cc2c(C)n(-c3ccc(cc3Cl)Cl)c(C)c2)[nH]c2cc(ccc21)C c1c(C=C(c2[nH]c3c(ccc(c3)C)n2)C#N)c(n(-c2ccc(cc2Cl)Cl)c1C)C C(#N)C(=Cc1cc(n(c1C)-c1c(Cl)cc(cc1)Cl)C)c1nc2ccc(C)cc2[nH]1
<SELFIES>
[C][C][=C][C][=C][N][=C][Branch2][Ring1][S][C]... |
<SMILES>
CCOCCN(C)C(=O)c1ccc2c(c1)NCCN2
<RANDOM_SMILES>
c1(cc2NCCNc2cc1)C(N(C)CCOCC)=O N(C)(C(=O)c1ccc2NCCNc2c1)CCOCC N(C)(C(=O)c1ccc2NCCNc2c1)CCOCC
<SELFIES>
[C][C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][N][Ring1][#Branch1]
<BRICS>
[16*]c1ccc2... |
<SMILES>
CCc1cnc(CNC(NCC(C)(C)SC)=[NH+]C)s1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cscn1
|
<SMILES>
CCCCCN(Cc1cccn1Cc1cccc(OC)c1)C(=O)c1ccc(C)cc1
<RANDOM_SMILES>
C(c1n(ccc1)Cc1cccc(c1)OC)N(CCCCC)C(c1ccc(C)cc1)=O Cc1ccc(cc1)C(=O)N(Cc1cccn1Cc1cccc(c1)OC)CCCCC c1ccn(c1CN(C(c1ccc(C)cc1)=O)CCCCC)Cc1cc(OC)ccc1
<SELFIES>
[C][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][=C][C][=C][N][Ring1][Branch1][C][C][=C][C... |
<SMILES>
CC([NH3+])C(=O)N1CCOc2ccc(F)cc21
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCOc2ccc(F)cc21 [1*]C(=O)C(C)[NH3+]
|
<SMILES>
CC[NH+]1CCN(CCCC(C)([NH3+])C(=O)[O-])CC1C
<RANDOM_SMILES>
C1C(C)[NH+](CC)CCN1CCCC(C)([NH3+])C([O-])=O [O-]C(C(C)(CCCN1CC[NH+](C(C)C1)CC)[NH3+])=O O=C(C(C)([NH3+])CCCN1CC[NH+](CC)C(C)C1)[O-]
<SELFIES>
[C][C][NH1+1][C][C][N][Branch1][S][C][C][C][C][Branch1][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C]... |
<CANONICAL>
CO[Si](O)(O)c1cc(F)c(F)cc1F
<RANDOMIZED>
Fc1c(cc([Si](OC)(O)O)c(c1)F)F
|
<CANONICAL>
COC(C)c1nc(C(F)F)c(C(=O)[O-])o1
<RANDOMIZED>
c1(nc(C(F)F)c(C(=O)[O-])o1)C(C)OC
|
<SMILES>
Cc1cc(OCC(O)CO)nc(C)c1-c1cccc(COC2C=CC(CC3SC(=O)[N-]C3=O)=CC2)c1C
<RANDOM_SMILES>
C(CO)(O)COc1cc(C)c(c(C)n1)-c1cccc(c1C)COC1C=CC(=CC1)CC1SC([N-]C1=O)=O S1C(=O)[N-]C(C1CC1=CCC(C=C1)OCc1cccc(c1C)-c1c(cc(nc1C)OCC(CO)O)C)=O O(c1cc(C)c(c(n1)C)-c1cccc(COC2CC=C(C=C2)CC2SC([N-]C2=O)=O)c1C)CC(O)CO
<SELFIES>
[C][C][=... |
<SMILES>
CC([NH2+]CC(C)N(C)C1CC1)C(=O)N1CCCC1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C [5*]N1CCCC1 [15*]C1CC1 [5*]N([5*])C [5*][NH2+][5*] [4*]CC([4*])C
|
<SMILES>
CC(=O)c1cc(Cl)ccc1OCCCOCC(F)(F)F
<RANDOM_SMILES>
FC(F)(COCCCOc1ccc(Cl)cc1C(C)=O)F c1(c(ccc(Cl)c1)OCCCOCC(F)(F)F)C(C)=O FC(F)(COCCCOc1c(cc(Cl)cc1)C(=O)C)F
<SELFIES>
[C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F]
<BRICS>
[6*... |
<CANONICAL>
CC(Cn1cncn1)NS(=O)(=O)Cc1cc(C(C)(C)C)on1
<RANDOMIZED>
o1c(C(C)(C)C)cc(n1)CS(=O)(=O)NC(C)Cn1ncnc1
|
<SMILES>
CCOC(=O)c1ccc(NC(=O)Nc2ccc(C(=O)Nc3cc(OC)c(OC)cc3C(N)=O)cc2)cc1
<RANDOM_SMILES>
c1c(ccc(NC(=O)Nc2ccc(cc2)C(=O)OCC)c1)C(=O)Nc1cc(OC)c(OC)cc1C(=O)N c1c(C(OCC)=O)ccc(c1)NC(=O)Nc1ccc(cc1)C(Nc1cc(OC)c(cc1C(N)=O)OC)=O N(C(Nc1ccc(cc1)C(Nc1c(C(N)=O)cc(c(c1)OC)OC)=O)=O)c1ccc(C(OCC)=O)cc1
<SELFIES>
[C][C][O][C][=Bran... |
<SMILES>
CCC1Oc2ccc(N)nc2N(C(C)C(=O)Nc2ccc(Cl)cc2)C1=O
<RANDOM_SMILES>
Clc1ccc(NC(=O)C(C)N2c3c(OC(C2=O)CC)ccc(N)n3)cc1 O=C(C(C)N1c2c(ccc(N)n2)OC(CC)C1=O)Nc1ccc(cc1)Cl C(Nc1ccc(cc1)Cl)(C(C)N1C(=O)C(CC)Oc2c1nc(cc2)N)=O
<SELFIES>
[C][C][C][O][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][Branch2][Ring1][Branc... |
<CANONICAL>
CC(C)(C)c1ncccc1OCC(=O)Nc1cccc(C(=O)NC2CC2)c1
<RANDOMIZED>
c1(C(C)(C)C)ncccc1OCC(Nc1cccc(c1)C(NC1CC1)=O)=O
|
<SMILES>
Cc1oncc1C(=O)N1CCCC(C2=CN(Oc3cccc(F)c3)NO2)C1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1cnoc1)N1CCCC(C2=CN(Oc3ccccc3)NO2)C1
|
<SMILES>
CCN(CC)C(=O)c1ccccc1NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C
<BRICS>
[MASK]
<ANSWER>
[14*]c1noc(C)c1[16*] [16*]c1ccccc1[16*] [4*]CC [5*]N[5*] [16*]c1c(Cl)cccc1Cl [5*]N([5*])[5*] [1*]C([6*])=O
|
<SMILES>
CN(CC(F)(F)F)S(=O)(=O)c1scnc1C(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
c1cscn1
|
<SMILES>
O=C(CSc1ccc(F)c(F)c1)Nc1ccc(C(=O)NC2CC2)cc1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [11*]S[11*] [16*]c1ccc([16*])cc1 [16*]c1ccc(F)c(F)c1 [5*]N[5*] [1*]C([6*])=O [1*]C(=O)C[4*]
|
<SMILES>
Clc1ccc(Cn2nccc2-c2ccncc2)cc1Cl
<RANDOM_SMILES>
n1ccc(cc1)-c1ccnn1Cc1cc(c(Cl)cc1)Cl c1cc(ccn1)-c1ccnn1Cc1ccc(c(c1)Cl)Cl c1cc(c(cc1Cn1c(ccn1)-c1ccncc1)Cl)Cl
<SELFIES>
[Cl][C][=C][C][=C][Branch1][P][C][N][N][=C][C][=C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][Cl]
<BRICS>
... |
<SMILES>
CCCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(Br)c(Cl)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(Br)c(Cl)c1 [9*]n1c(=S)[nH]c2c([14*])nn(C)c21 [8*]CCC
|
<SMILES>
COC(=O)C1=COC(O[Si](C)(C)C(C)(C)C)C2C1CC(O)C2(O)CO[Si](C)(C)C(C)(C)C
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C1=COC([13*])C2C1CC(O)C2([15*])O [4*]C[8*] [3*]OC [3*]O[Si](C)(C)C(C)(C)C
|
<CANONICAL>
COCCOc1ncccc1NC(=O)CSc1nccn1-c1cc(C)ccc1C
<RANDOMIZED>
C(CSc1nccn1-c1c(C)ccc(c1)C)(=O)Nc1c(OCCOC)nccc1
|
<SMILES>
COC(=O)C1CCN(S(=O)(=O)c2cccc(Cl)c2F)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(c1ccccc1)N1CCCCC1
|
<CANONICAL>
COc1cc(Cc2csc(N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)n2)cc(OC)c1
<RANDOMIZED>
c1(csc(n1)N1CCN(CC1)S(=O)(=O)c1c(C#N)cccc1)Cc1cc(cc(OC)c1)OC
|
<CANONICAL>
Cc1ccc(N)cc1SCc1c(C)nn(C)c1Cl
<RANDOMIZED>
c1(n(nc(c1CSc1cc(N)ccc1C)C)C)Cl
|
<SMILES>
COc1cccc(C(C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c1OC
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])[8*] [14*]c1ccco1 [1*]C(=O)C[8*] [9*]n1nnc2ccccc21 [5*]N[5*] [4*]C[8*] [5*]N([5*])[5*] [4*]C(C)(C)C [3*]OC [16*]c1cccc([16*])c1[16*]
|
<SMILES>
CC1CC(CO[Si](C)(C)C(C)(C)C)C(O)O1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC(C)OC1O [4*]C[8*] [3*]O[Si](C)(C)C(C)(C)C
|
<SMILES>
COc1ccc(-c2nnc(SCc3noc(-c4ccccc4Cl)n3)o2)c(OC)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2nc(CSc3nnc(-c4ccccc4)o3)no2)cc1
|
<SMILES>
Cc1ccccc1C(C)(O)c1ccc2[nH]ccc2c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Cc2ccc3[nH]ccc3c2)cc1
|
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