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<SMILES>
CS(=O)(=O)c1c(-c2ccccc2)ccc(N2Cc3ccccc3C([NH3+])C2=O)c1F
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1Cc2ccccc2CN1c1ccc(-c2ccccc2)cc1
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<SMILES>
CCC(CCBr)CNC(=O)c1cc(F)c(F)c(F)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc(F)c(F)c(F)c1 [5*]N[5*] [1*]C([6*])=O [4*]CC(CC)CCBr
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<SMILES>
COCC1CCC[NH+](Cc2ccc(C[NH3+])cc2Br)C1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C[NH+]2CCCCC2)cc1
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<SMILES>
CC(NS(=O)(=O)CCC=CCc1cc(O)c2c(c1)COC(=O)N2)c1cccc(OCC2CC2)c1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [7*]CC[8*] [7*]CCCS([12*])(=O)=O [3*]O[3*] [16*]c1cccc([16*])c1 [5*]N[5*] [4*]C[8*] [4*]C([8*])C [16*]c1cc(O)c2c(c1)COC(=O)N2
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<SMILES>
COC(=O)C(C)=CC[NH2+]CC1CC1(C)C
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1(C)C [1*]C(=O)C([7*])C [4*]C[8*] [5*][NH2+][5*] [4*]CC[7*] [3*]OC
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<SMILES>
CCC([NH2+]C)C(C)c1nc(-c2ccc[nH]2)no1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccc[nH]1 [4*]C(CC)C([8*])C [14*]c1noc([14*])n1 [5*][NH2+]C
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<CANONICAL>
CCOC(=O)C1(CCC(=O)c2ccccc2)CCCC1=O
<RANDOMIZED>
C1CCC(C1=O)(C(=O)OCC)CCC(c1ccccc1)=O
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<SMILES>
Cc1cccc(CC(CNC(=O)Cc2c[nH]c3cccc(C)c23)C(=O)[O-])c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cc1c[nH]c2ccccc12)NCCCc1ccccc1
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<CANONICAL>
CCC[NH2+]Cc1sc(N(C)C(C)CCC)nc1CC
<RANDOMIZED>
CC(CCC)N(C)c1nc(c(s1)C[NH2+]CCC)CC
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<SMILES>
C=C(C)c1cccc(C(C)(C)NC(=O)N2CC=C(c3c[nH]c4cccnc34)CC2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ccccc1)N1CC=C(c2c[nH]c3cccnc23)CC1
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<SMILES>
O=C(Nc1ncc(Cc2ccc(F)cc2)s1)c1coc2cccc(Cl)c12
<RANDOM_SMILES>
c1(F)ccc(Cc2sc(NC(=O)c3c4c(cccc4Cl)oc3)nc2)cc1 c1nc(sc1Cc1ccc(cc1)F)NC(=O)c1coc2c1c(ccc2)Cl O=C(Nc1ncc(s1)Cc1ccc(cc1)F)c1c2c(oc1)cccc2Cl
<SELFIES>
[O][=C][Branch2][Ring1][#Branch1][N][C][=N][C][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=... |
<SMILES>
COC(=O)c1ccc(N(C)CC2(O)C[NH2+]C2)cc1
<RANDOM_SMILES>
[NH2+]1CC(O)(CN(c2ccc(C(OC)=O)cc2)C)C1 c1cc(ccc1C(OC)=O)N(CC1(C[NH2+]C1)O)C c1(N(C)CC2(O)C[NH2+]C2)ccc(C(OC)=O)cc1
<SELFIES>
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][Branch1][C][C][C][C][Branch1][C][O][C][NH2+1][C][Ring1][Branch1][C][=C][R... |
<SMILES>
Cn1ncc(NCC2(c3cccc(Cl)c3)CCOCC2)c(Br)c1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1cc(NCC2(c3ccccc3)CCOCC2)cn[nH]1
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<SMILES>
N#Cc1cccc(CC(=Cc2ccccc2)N2CCCC2=O)c1
<RANDOM_SMILES>
c1c(cccc1)C=C(Cc1cc(C#N)ccc1)N1C(=O)CCC1 C(c1cc(ccc1)C#N)C(N1C(=O)CCC1)=Cc1ccccc1 c1cc(ccc1)C=C(Cc1cccc(c1)C#N)N1CCCC1=O
<SELFIES>
[N][#C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][C][=Branch1][#Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C]... |
<SMILES>
CCOc1ccccc1C(=O)N1CC(S(=O)(=O)CC)C1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1ccccc1)N1CCC1
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<SMILES>
O=C(Nc1cnc2c(c1)N(S(=O)(=O)c1cccc(Cl)c1)CC(CCN1CCCC1=O)O2)c1c(Cl)cccc1Cl
<RANDOM_SMILES>
c12ncc(NC(c3c(Cl)cccc3Cl)=O)cc2N(S(=O)(=O)c2cccc(c2)Cl)CC(O1)CCN1C(=O)CCC1 c1ccc(c(c1Cl)C(=O)Nc1cc2N(S(=O)(=O)c3cc(ccc3)Cl)CC(CCN3C(CCC3)=O)Oc2nc1)Cl c1c(cccc1Cl)S(=O)(N1c2cc(NC(c3c(cccc3Cl)Cl)=O)cnc2OC(CCN2CCCC2=O)C1)=O... |
<SMILES>
CCCCCCCCCCc1ccccc1C(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [6*]C(=O)[O-] [8*]CCCCCCCCCC
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<SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCOc1cccc(OCCCCCCCCCCCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCCCCCCCCCCCC
<BRICS>
[MASK]
<ANSWER>
[4*]CCCCCCCCCCCCCCCCCCCCCCCCCCCC [16*]c1cccc([16*])c1[16*] [3*]O[3*]
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<CANONICAL>
C=C1CCCCCC1Cc1ccccc1Br
<RANDOMIZED>
C1CCCCC(Cc2ccccc2Br)C1=C
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<SMILES>
CCN1C(=O)C(C)(CC)[NH2+]C1c1ccc(F)c(F)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1C[NH2+]C(c2ccccc2)N1
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<SMILES>
Nc1ncnc2c1ncn2CCCOC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
<RANDOM_SMILES>
O=S(c1cc(C(OCCCn2cnc3c2ncnc3N)=O)c(cc1)Cl)(N1CCOCC1)=O C1COCCN1S(=O)(c1cc(C(OCCCn2cnc3c2ncnc3N)=O)c(Cl)cc1)=O n1(c2c(c(N)ncn2)nc1)CCCOC(=O)c1c(ccc(S(N2CCOCC2)(=O)=O)c1)Cl
<SELFIES>
[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1]... |
<SMILES>
CCCCCCCC(=O)NN=Cc1csc2ccccc12
<BRICS>
[MASK]
<ANSWER>
CCCCCCCC(=O)NN=Cc1csc2ccccc12
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<CANONICAL>
CCCc1c(OCCCOc2ccc3c(c2CCC)OC(C(=O)CCC(=O)OCC)(C(=O)OC)CC3)ccc(C(C)=O)c1O
<RANDOMIZED>
O(CCCOc1ccc(C(C)=O)c(c1CCC)O)c1ccc2c(c1CCC)OC(C(=O)OC)(C(=O)CCC(OCC)=O)CC2
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<CANONICAL>
CCc1ccc(CC[NH+](C)CC(C)CC(=O)[O-])cc1
<RANDOMIZED>
C(c1ccc(cc1)CC)C[NH+](C)CC(CC(=O)[O-])C
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<CANONICAL>
COc1ccc(N)cc1N(CCO)CCO
<RANDOMIZED>
c1cc(OC)c(N(CCO)CCO)cc1N
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<CANONICAL>
C#CCC1(CCc2ccccc2)OC(C)(OC)OC1=CC(=O)OC
<RANDOMIZED>
O(C1(C)OC(=CC(=O)OC)C(CC#C)(O1)CCc1ccccc1)C
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<SMILES>
CC(C)c1nc2scc(-c3ccc(C(C)(C)C)cc3)n2c1N
<BRICS>
[MASK]
<ANSWER>
[14*]c1nc2scc([14*])n2c1N [8*]C(C)(C)C [8*]C(C)C [16*]c1ccc([16*])cc1
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<SMILES>
C=CCc1cc(C=C(C#N)C(=O)Nc2ccccc2)cc(OCC)c1OCc1ccccc1Cl
<RANDOM_SMILES>
C(C(C#N)=Cc1cc(CC=C)c(c(c1)OCC)OCc1c(Cl)cccc1)(Nc1ccccc1)=O C(C=C)c1c(c(cc(c1)C=C(C(Nc1ccccc1)=O)C#N)OCC)OCc1ccccc1Cl O(c1c(OCC)cc(cc1CC=C)C=C(C#N)C(Nc1ccccc1)=O)Cc1ccccc1Cl
<SELFIES>
[C][=C][C][C][=C][C][Branch2][Ring1][Ring2][C][=C][Bra... |
<SMILES>
O=C(NCc1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(F)cc1 [5*]N[5*] [4*]C[8*] [16*]c1ccc(Cl)c(Cl)c1 [1*]C([1*])=O
|
<CANONICAL>
C=CCNc1[nH+]c(C)cn1-c1ccc(N(C)C)cc1
<RANDOMIZED>
c1([nH+]c(NCC=C)n(-c2ccc(cc2)N(C)C)c1)C
|
<CANONICAL>
CCC[NH+](CCC)CC(P(=O)([O-])[O-])P(=O)([O-])[O-]
<RANDOMIZED>
[O-]P([O-])(=O)C(P(=O)([O-])[O-])C[NH+](CCC)CCC
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<SMILES>
[N-]=[N+]=NS(=O)(=O)c1ccco1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccoc1
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<SMILES>
C[NH2+]CCCN1c2ccccc2C(c2ccccc2)Nc2cccnc21
<RANDOM_SMILES>
N1c2c(N(c3c(cccc3)C1c1ccccc1)CCC[NH2+]C)nccc2 N1C(c2ccccc2)c2c(N(c3c1cccn3)CCC[NH2+]C)cccc2 C(CC[NH2+]C)N1c2c(NC(c3ccccc3)c3c1cccc3)cccn2
<SELFIES>
[C][NH2+1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C... |
<CANONICAL>
Cc1nn(COc2ccc(F)cc2F)c(C)c1NC(=O)c1ccccc1Br
<RANDOMIZED>
c1(NC(=O)c2c(Br)cccc2)c(n(COc2c(F)cc(F)cc2)nc1C)C
|
<CANONICAL>
CC(C)C([NH2+]Cc1ccco1)c1cccs1
<RANDOMIZED>
s1cccc1C(C(C)C)[NH2+]Cc1occc1
|
<SMILES>
CC(CNc1ccc(Br)cc1C(N)=O)C(=O)[O-]
<RANDOM_SMILES>
c1c(ccc(c1C(N)=O)NCC(C)C(=O)[O-])Br Brc1cc(C(N)=O)c(NCC(C([O-])=O)C)cc1 [O-]C(C(C)CNc1c(C(=O)N)cc(cc1)Br)=O
<SELFIES>
[C][C][Branch2][Ring1][Ring1][C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1]
<B... |
<CANONICAL>
O=C(Nc1ccccc1)NC1C2CC(C2)C1I
<RANDOMIZED>
c1(NC(NC2C3CC(C2I)C3)=O)ccccc1
|
<CANONICAL>
CC1(O)CCN(C(=O)c2ccc(I)cc2)C1
<RANDOMIZED>
c1cc(C(=O)N2CCC(O)(C2)C)ccc1I
|
<SMILES>
Cc1cc(C(=O)N2CCS(=O)(=O)C3COCCC32)cc(C)c1F
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCS(=O)(=O)C2COCCC21 [1*]C([6*])=O [16*]c1cc(C)c(F)c(C)c1
|
<SMILES>
Cc1nnc(NCc2nc(C(=O)[O-])cs2)c2ccccc12
<BRICS>
[MASK]
<ANSWER>
[14*]c1csc([14*])n1 [5*]N[5*] [4*]C[8*] [14*]c1nnc(C)c2ccccc12 [6*]C(=O)[O-]
|
<CANONICAL>
CCc1nnc(N2CCC(Oc3ccc([N+](=O)[O-])cc3)CC2)nc1CC
<RANDOMIZED>
CCc1nnc(nc1CC)N1CCC(Oc2ccc(cc2)[N+](=O)[O-])CC1
|
<CANONICAL>
C=Cc1ccc(COCCCCCCO)cc1
<RANDOMIZED>
C(=C)c1ccc(COCCCCCCO)cc1
|
<CANONICAL>
O=C(NC1CCN(c2ccc(F)cc2)C1=O)c1ccc(Cl)cc1
<RANDOMIZED>
C1(N(CCC1NC(=O)c1ccc(cc1)Cl)c1ccc(cc1)F)=O
|
<CANONICAL>
CC(C)C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
<RANDOMIZED>
C1CCCN(S(=O)(=O)c2ccc(NC(=S)NC(C(C)C)=O)cc2)CC1
|
<SMILES>
CCCCCC1CCC(c2ccc(C3(C4CCC(=COC)CC4)CCCCC3)c(F)c2)CC1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])c(F)c1 [15*]C1CCC([15*])CC1 [8*]CCCCC [15*]C1(C2CCC(=COC)CC2)CCCCC1
|
<SMILES>
COc1ccc(CC(=O)c2cccc(F)c2)c(NC(=O)OC(C)(C)C)c1
<RANDOM_SMILES>
O(C(C)(C)C)C(=O)Nc1cc(ccc1CC(=O)c1cccc(F)c1)OC Fc1cc(C(=O)Cc2ccc(cc2NC(=O)OC(C)(C)C)OC)ccc1 c1cc(F)cc(c1)C(Cc1c(cc(OC)cc1)NC(OC(C)(C)C)=O)=O
<SELFIES>
[C][O][C][=C][C][=C][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ri... |
<CANONICAL>
CCCC(NC(=O)c1cnn(-c2ccc(F)cc2)c1C(C)C)C(=O)[O-]
<RANDOMIZED>
C(CC)C(C([O-])=O)NC(c1c(C(C)C)n(-c2ccc(F)cc2)nc1)=O
|
<SMILES>
CC(C)C1(C)CC1C(=O)N1CCC2(CCC(O)CC2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C1CC1)N1CCC2(CCCCC2)CC1
|
<SMILES>
CCOCC(O)C[NH+](C)Cc1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1[nH]cnc2sc3c(c12)CCCC3
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<SMILES>
CC1CC(=O)C(C(=O)c2ccc(S(C)(=O)=O)cc2Cl)=C(SC#N)C1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(S(C)(=O)=O)cc1Cl [6*]C(=O)C1=C(SC#N)CC(C)CC1=O
|
<CANONICAL>
O=C([O-])c1c(F)ccc(S(=O)(=O)C2CCCOC2)c1F
<RANDOMIZED>
O=S(=O)(C1CCCOC1)c1c(c(c(F)cc1)C([O-])=O)F
|
<SMILES>
Cc1cc(C)c(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(c4ccc(C(=O)OC(C)C)cc4)C3=O)cc2)c(C)c1
<RANDOM_SMILES>
c1(C)c(c(C)cc(c1)C)NC(=O)c1ccc(NC2=C(C(=O)N(C2=O)c2ccc(C(=O)OC(C)C)cc2)Cl)cc1 c1(c(cc(C)cc1C)C)NC(c1ccc(cc1)NC1C(N(c2ccc(C(=O)OC(C)C)cc2)C(C=1Cl)=O)=O)=O C1(=C(C(=O)N(c2ccc(cc2)C(OC(C)C)=O)C1=O)Nc1ccc(C(Nc2c(C)cc(cc2C... |
<CANONICAL>
O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)C(Cc1cnc[nH]1)CCO2
<RANDOMIZED>
C1CC(Cc2cnc[nH]2)c2c(ccc(c2)NC(NCc2ccc(F)cc2)=O)O1
|
<SMILES>
CCOC1(c2noc(C([NH3+])(CC)CC)n2)CCCC1
<RANDOM_SMILES>
CCC([NH3+])(c1nc(C2(OCC)CCCC2)no1)CC C1CCCC1(c1nc(on1)C(CC)([NH3+])CC)OCC C1CC(OCC)(CC1)c1nc(C(CC)(CC)[NH3+])on1
<SELFIES>
[C][C][O][C][Branch2][Ring1][Ring2][C][=N][O][C][Branch1][O][C][Branch1][C][NH3+1][Branch1][Ring1][C][C][C][C][=N][Ring1][O][C][C][C... |
<SMILES>
CCC(C)C([NH3+])C(=O)NCc1ccc(C)cc1O
<RANDOM_SMILES>
C(CC)(C(C(=O)NCc1c(O)cc(C)cc1)[NH3+])C CC(CC)C(C(NCc1ccc(cc1O)C)=O)[NH3+] C(c1c(cc(C)cc1)O)NC(=O)C([NH3+])C(CC)C
<SELFIES>
[C][C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O]
<BRI... |
<SMILES>
COc1ccccc1CCNC(=O)CCC1NC(=O)c2ccccc2NC1=O
<RANDOM_SMILES>
c1c2c(ccc1)NC(C(CCC(NCCc1c(OC)cccc1)=O)NC2=O)=O C(C(NCCc1c(OC)cccc1)=O)CC1C(=O)Nc2ccccc2C(=O)N1 O=C(NCCc1ccccc1OC)CCC1C(=O)Nc2ccccc2C(N1)=O
<SELFIES>
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C... |
<SMILES>
O=C(Oc1c(Cl)cc(Cl)c(Cl)c1Cl)C(F)(F)C(F)(F)C(F)(F)F
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
[NH3+]CCCc1cn(CC(=O)N2CCc3sccc3C2)nn1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C[8*] [8*]CCC[NH3+] [5*]N1CCc2sccc2C1 [9*]n1cc([14*])nn1
|
<CANONICAL>
CC(C(=O)NC1CCCN(S(C)(=O)=O)C1)n1cncn1
<RANDOMIZED>
C1(CCCN(S(=O)(=O)C)C1)NC(C(n1ncnc1)C)=O
|
<CANONICAL>
COCCOCC[N+]12CCC(CC1)C(OC(=O)C1(O)c3ccccc3-c3ccccc31)C2
<RANDOMIZED>
[N+]12(CC(C(CC2)CC1)OC(=O)C1(O)c2c(-c3ccccc31)cccc2)CCOCCOC
|
<CANONICAL>
CCC(C)=CC(=O)NCCN1C(=O)CSC1=O
<RANDOMIZED>
C(CN1C(=O)CSC1=O)NC(=O)C=C(C)CC
|
<SMILES>
COc1ccc(N2CC(C3NSC(=O)N3)C(=O)N(Cc3cccc(C(F)(F)F)c3C)C2=O)cc1OC
<RANDOM_SMILES>
C1(NC(NS1)C1C(N(Cc2c(C)c(C(F)(F)F)ccc2)C(N(C1)c1ccc(c(c1)OC)OC)=O)=O)=O FC(F)(F)c1cccc(CN2C(C(C3NSC(N3)=O)CN(c3cc(c(cc3)OC)OC)C2=O)=O)c1C c1c(CN2C(=O)N(CC(C3NSC(N3)=O)C2=O)c2cc(OC)c(cc2)OC)c(c(C(F)(F)F)cc1)C
<SELFIES>
[C][O][C][... |
<SMILES>
COc1ccc2c(c1)OCC(CNC(=O)CCC1=NNC(=O)CC1)C2
<BRICS>
[MASK]
<ANSWER>
[15*]C1COc2cc([16*])ccc2C1 [5*]N[5*] [4*]C[8*] [1*]C(=O)CCC1=NNC(=O)CC1 [3*]OC
|
<CANONICAL>
Cc1ccc2c(Br)cc(C)c(C)c2c1C
<RANDOMIZED>
Cc1c(c2c(C)c(C)cc(Br)c2cc1)C
|
<SMILES>
O=C(NCCn1ccc(-c2ccccn2)n1)c1cnc2ccccc2n1
<BRICS>
[MASK]
<ANSWER>
[4*]CC[8*] [14*]c1cnc2ccccc2n1 [14*]c1ccccn1 [5*]N[5*] [9*]n1ccc([14*])n1 [1*]C([6*])=O
|
<SMILES>
CCC[NH2+]C1CCCCCC1Sc1ccccn1
<BRICS>
[MASK]
<ANSWER>
[11*]S[11*] [14*]c1ccccn1 [4*]CCC [5*][NH2+][5*] [15*]C1CCCCCC1[15*]
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<SMILES>
[NH3+]CC(CC1CCCCC1)N1CCC2CCCCC21
<RANDOM_SMILES>
C1CC2C(N1C(C[NH3+])CC1CCCCC1)CCCC2 C12CCCCC2N(C(C[NH3+])CC2CCCCC2)CC1 C1C2C(N(C(C[NH3+])CC3CCCCC3)C1)CCCC2
<SELFIES>
[NH3+1][C][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][C][C][C][C][Ring1][=Branch1][Ring1][=Branch2]
<BRICS>
[... |
<SMILES>
CC(C)(C)c1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cn3)ccnc2[nH]1
<BRICS>
[MASK]
<ANSWER>
[8*]C(C)(C)C [14*]c1cc2c([16*])ccnc2[nH]1 [5*]N[5*] [15*]C1CCS(=O)(=O)CC1 [12*]S(=O)(=O)c1ccc([14*])nc1
|
<SMILES>
COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1
<RANDOM_SMILES>
Clc1cc(NC(=O)COc2c(cc(C=C3C(NC(N(c4cc(C)c(C)cc4)C3=O)=O)=O)cc2I)OC)ccc1C c1(C)c(C)ccc(c1)N1C(C(C(=O)NC1=O)=Cc1cc(I)c(OCC(Nc2ccc(c(c2)Cl)C)=O)c(OC)c1)=O N1C(=O)C(C(N(c2cc(c(cc2)C)C)C1=O)=O)=Cc1cc(c(c(OC)c1)OCC(Nc1cc(c(c... |
<SMILES>
N#Cc1cccc(OCC(=O)NCCc2ccccc2F)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COc1ccccc1)NCCc1ccccc1
|
<SMILES>
[NH3+]C(c1ccc(Br)cc1)C1CCCc2ccccc21
<BRICS>
[MASK]
<ANSWER>
[8*]C([NH3+])C1CCCc2ccccc21 [16*]c1ccc(Br)cc1
|
<SMILES>
CNc1ncc(S(=O)(=O)N2CCC([NH+]3CCCC3)C2)cn1
<BRICS>
[MASK]
<ANSWER>
[5*]NC [5*][NH+]1CCCC1 [5*]N1CCC([15*])C1 [12*]S(=O)(=O)c1cnc([14*])nc1
|
<SMILES>
C=C(C)C(=O)CC1CCC([NH3+])C1
<RANDOM_SMILES>
[NH3+]C1CC(CC(=O)C(C)=C)CC1 C1C(CCC1[NH3+])CC(C(=C)C)=O C1C(CC(C(=C)C)=O)CCC1[NH3+]
<SELFIES>
[C][=C][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][C][Branch1][C][NH3+1][C][Ring1][=Branch1]
<BRICS>
[8*]CC(=O)C(=C)C [15*]C1CCC([NH3+])C1
<SCAFFOLD>
C1CCCC1
<TAGS... |
<SMILES>
CC(=O)N(CCNC(=O)Cc1ccccc1C)Cc1cccnc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cc1ccccc1)NCCNCc1cccnc1
|
<SMILES>
CCC(C)(C)c1ccc(OCCCC(=O)Nc2cccc(C(=O)C(OCC(=O)Nc3ccccc3)OC(C)=O)c2)c(C(C)(C)CC)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCCOc1ccccc1)Nc1cccc(C(=O)COCC(=O)Nc2ccccc2)c1
|
<CANONICAL>
Cc1ccc(N2CCCC2)c(C(=O)N2CC(C[NH3+])C(c3ccccc3)C2)c1
<RANDOMIZED>
C1(c2ccccc2)CN(C(=O)c2c(ccc(c2)C)N2CCCC2)CC1C[NH3+]
|
<SMILES>
CC(CNCc1cnc(C2CC2)s1)S(C)=O
<SCAFFOLD>
[MASK]
<ANSWER>
c1csc(C2CC2)n1
|
<SMILES>
COc1ccc(-c2nc(C#N)c(N)nc2-c2ccccc2)cn1
<RANDOM_SMILES>
c1(OC)ccc(cn1)-c1c(nc(c(C#N)n1)N)-c1ccccc1 c1ccc(-c2c(-c3cnc(OC)cc3)nc(C#N)c(N)n2)cc1 c1ccccc1-c1c(nc(C#N)c(n1)N)-c1ccc(OC)nc1
<SELFIES>
[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][N][=C][Ring1][=Bra... |
<SMILES>
CC(N)(C#N)CCCSc1ccccc1F
<RANDOM_SMILES>
C(CCSc1c(cccc1)F)C(C#N)(N)C Fc1c(cccc1)SCCCC(C#N)(C)N C(CCC(C)(C#N)N)Sc1c(cccc1)F
<SELFIES>
[C][C][Branch1][C][N][Branch1][Ring1][C][#N][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][F]
<BRICS>
[11*]S[11*] [16*]c1ccccc1F [4*]CCCC(C)(N)C#N
<SCAFFOLD>
c1ccccc1
<T... |
<SMILES>
COc1cnc(-c2cccc(C(F)(F)F)c2Cl)[nH]c1=O
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc([16*])c1Cl [8*]C(F)(F)F [14*]c1ncc([16*])c(=O)[nH]1 [3*]OC
|
<CANONICAL>
COc1cc(CNC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc(OC)c1OC
<RANDOMIZED>
N(Cc1cc(c(c(OC)c1)OC)OC)C(=O)CCNC(C12CC3CC(CC(C1)C3)C2)=O
|
<SMILES>
Cc1cc(C=CC(=O)OCC(=O)NCCN2C(=O)CSC2=S)c(C)n1C1CC1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [4*]CC[8*] [1*]C(=O)C[7*] [3*]O[3*] [9*]n1c(C)cc([16*])c1C [5*]N[5*] [10*]N1C(=O)CSC1=S [7*]C[8*] [1*]C(=O)C[4*]
|
<SMILES>
COC1OC(CO)C(OP(=O)(O)O)C(O)C1O[P+](O)(O)O
<BRICS>
[MASK]
<ANSWER>
[8*]CO [3*]O[P+](O)(O)O [13*]C1OC([13*])C([15*])C(O)C1[15*] [3*]OP(=O)(O)O [3*]OC
|
<CANONICAL>
CCC1CCC(NS(=O)(=O)c2ccc(Br)s2)C1C
<RANDOMIZED>
O=S(c1ccc(s1)Br)(=O)NC1C(C)C(CC1)CC
|
<CANONICAL>
O=c1scc2ccccc2c1[N+](=O)[O-]
<RANDOMIZED>
O=[N+]([O-])c1c2ccccc2csc1=O
|
<SMILES>
CC(C)(O)C(C)(C)OP(O)O
<RANDOM_SMILES>
P(O)(OC(C(C)(O)C)(C)C)O C(O)(C)(C)C(C)(C)OP(O)O CC(C)(OP(O)O)C(C)(O)C
<SELFIES>
[C][C][Branch1][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O][P][Branch1][C][O][O]
<BRICS>
[3*]OP(O)O [4*]C(C)(C)C(C)(C)O
<SCAFFOLD>
<TAGS>
|
<CANONICAL>
CC(NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CS)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)[O-]
<RANDOMIZED>
C(C(C(NC(CS)C(NC(C(=O)NC(C(=O)[O-])C)CCC[NH+]=C(N)N)=O)=O)[NH3+])CC([O-])=O
|
<CANONICAL>
CCn1cc(CC([NH3+])c2ccc(Br)cc2Cl)cn1
<RANDOMIZED>
[NH3+]C(c1ccc(cc1Cl)Br)Cc1cnn(c1)CC
|
<CANONICAL>
CSCCNc1cc(N2CCCCC2)ncn1
<RANDOMIZED>
c1(NCCSC)cc(ncn1)N1CCCCC1
|
<SMILES>
CC(C)=C1CC2CC1CC2C1C=CC(C)C1
<BRICS>
[MASK]
<ANSWER>
[7*]C1CC2CC1CC2C1C=CC(C)C1 [7*]C(C)C
|
<SMILES>
CC(C)c1cccc(-n2nccn2)n1
<BRICS>
[MASK]
<ANSWER>
[8*]C(C)C [9*]n1nccn1 [14*]c1cccc([14*])n1
|
<SMILES>
N#CCCc1ccc([S-])cc1C=CC(=O)[O-]
<RANDOM_SMILES>
c1c(c(C=CC(=O)[O-])cc([S-])c1)CCC#N c1(CCC#N)ccc([S-])cc1C=CC([O-])=O C(c1c(cc([S-])cc1)C=CC(=O)[O-])CC#N
<SELFIES>
[N][#C][C][C][C][=C][C][=C][Branch1][C][S-1][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][C][=O][O-1]
<BRICS>
[7*]CC(=O)[O-] [8*]CCC#N [7*]C[8*]... |
<CANONICAL>
CC1([NH+]2CCC3(CC2)OCCO3)CCCCC1
<RANDOMIZED>
C1C2(CC[NH+](C1)C1(C)CCCCC1)OCCO2
|
<CANONICAL>
CCS(=O)(=O)c1ccccc1C(=O)NNC(=O)c1ccc(Cl)cc1
<RANDOMIZED>
O=C(NNC(c1ccc(Cl)cc1)=O)c1ccccc1S(CC)(=O)=O
|
<CANONICAL>
Cc1ccc(CNC(=O)CCc2ccc(N)cc2)s1
<RANDOMIZED>
N(Cc1sc(C)cc1)C(=O)CCc1ccc(cc1)N
|
<CANONICAL>
CC(C)Oc1ccc(-c2nonc2NC(=O)C(C)C)cc1
<RANDOMIZED>
O(c1ccc(cc1)-c1c(non1)NC(=O)C(C)C)C(C)C
|
<SMILES>
CC[NH+](CC(=O)[O-])C1CC(NC(=O)N2CCC(Cc3ccccc3F)CC2)C1
<BRICS>
[MASK]
<ANSWER>
[4*]CC(=O)[O-] [4*]CC [5*][NH+]([5*])[5*] [8*]C[8*] [5*]N[5*] [5*]N1CCC([15*])CC1 [15*]C1CC([15*])C1 [1*]C([1*])=O [16*]c1ccccc1F
|
<SMILES>
CCCCCCCCCP(Cc1cccc(C)c1C)c1ccccc1
<RANDOM_SMILES>
C(CCCCCCCP(Cc1cccc(C)c1C)c1ccccc1)C c1(ccccc1)P(CCCCCCCCC)Cc1c(C)c(C)ccc1 C(CCCP(Cc1cccc(C)c1C)c1ccccc1)CCCCC
<SELFIES>
[C][C][C][C][C][C][C][C][C][P][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch... |
<SMILES>
O=C([O-])Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3ccccc3Oc3ccccc3)cc2[nH]1
<RANDOM_SMILES>
c12c(ccc(C3(c4c(cccc4)C(N3c3ccccc3Oc3ccccc3)=O)O)c1)nc([nH]2)NC(=O)[O-] c1c(c(ccc1)N1C(=O)c2ccccc2C1(c1cc2[nH]c(NC([O-])=O)nc2cc1)O)Oc1ccccc1 c1c(cc2[nH]c(NC(=O)[O-])nc2c1)C1(O)c2ccccc2C(=O)N1c1ccccc1Oc1ccccc1
<SELFIES>
[O][=C... |
<SMILES>
CCCNC(=O)c1ccccc1NC(=O)C[NH+]1CCC(C(=O)NC(C(=O)Nc2c(C)cccc2C(=O)N(CC)CC)C(C)C)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CNC(=O)C1CC[NH+](CC(=O)Nc2ccccc2)CC1)Nc1ccccc1
|
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