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<SMILES>
Cc1c(N)cccc1C(=O)Nc1ccn[nH]1
<RANDOM_SMILES>
c1n[nH]c(NC(c2c(c(N)ccc2)C)=O)c1 Nc1c(C)c(ccc1)C(=O)Nc1ccn[nH]1 c1(N)c(C)c(C(=O)Nc2[nH]ncc2)ccc1
<SELFIES>
[C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][NH1][Ring1][Branch1]
<BRICS>
[14*]c1ccn[nH]1 [5*]N[5*] [1*]C(... |
<SMILES>
Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)NCCCn1ccnc1
<BRICS>
[MASK]
<ANSWER>
[9*]n1ccnc1 [14*]c1nc(C)c([14*])s1 [4*]CCC[8*] [16*]c1ccc([16*])cc1 [5*]N[5*] [3*]OC(F)(F)F [1*]C([6*])=O
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<SMILES>
Nc1nc(CC(=O)NC2C(=O)N3C(C(=O)[O-])=C(C=CSc4cccc[n+]4[O-])CSC23)cs1
<RANDOM_SMILES>
C12SCC(C=CSc3[n+]([O-])cccc3)=C(C(=O)[O-])N2C(=O)C1NC(Cc1nc(sc1)N)=O c1ccc[n+](c1SC=CC1CSC2N(C(C2NC(=O)Cc2csc(n2)N)=O)C=1C([O-])=O)[O-] C(=CSc1[n+]([O-])cccc1)C1=C(C(=O)[O-])N2C(C(NC(Cc3nc(sc3)N)=O)C2SC1)=O
<SELFIES>
[N][C][=... |
<SMILES>
O=c1[nH]c(CCl)c(C(F)(F)F)cc1C(F)F
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1cccc[nH]1
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<SMILES>
Cc1cc(C)n(-c2cccc(NC(=O)CN(C)c3ccccc3)c2)n1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc([16*])c1 [9*]n1nc(C)cc1C [5*]N[5*] [16*]c1ccccc1 [5*]N([5*])C [1*]C(=O)C[4*]
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<SMILES>
CCC(C)NC(=O)CCNc1ccc(Cl)cc1[N+](=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
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<SMILES>
Cc1ccc(F)cc1CC(O)c1cccs1
<RANDOM_SMILES>
Fc1ccc(C)c(CC(c2cccs2)O)c1 c1csc(c1)C(O)Cc1c(C)ccc(F)c1 c1c(c(CC(c2sccc2)O)cc(F)c1)C
<SELFIES>
[C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1]
<BRICS>
[16*]c1cc(F)ccc1C [8*]CC([8*])O [14*]c1cccs1
<SCAFF... |
<CANONICAL>
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)COc2cc(C)ccc2C)c1
<RANDOMIZED>
C(C)N(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(COc2cc(C)ccc2C)=O)c1
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<SMILES>
CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cn1nnc(-c2ccccc2)n1)Nc1ccccc1
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<SMILES>
Cc1nc(NCCc2ccccc2)cc(Nc2ccc(F)c(F)c2F)n1
<RANDOM_SMILES>
c1(F)c(F)ccc(c1F)Nc1cc(NCCc2ccccc2)nc(n1)C C(Nc1nc(nc(c1)Nc1ccc(c(F)c1F)F)C)Cc1ccccc1 n1c(C)nc(Nc2c(c(F)c(F)cc2)F)cc1NCCc1ccccc1
<SELFIES>
[C][C][=N][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][P][N][C][=C][C][=C][Bra... |
<SMILES>
CC(NS(=O)(=O)c1sccc1Br)c1ccc(Br)cc1
<RANDOM_SMILES>
Brc1ccsc1S(NC(c1ccc(cc1)Br)C)(=O)=O Brc1c(S(NC(C)c2ccc(cc2)Br)(=O)=O)scc1 N(C(C)c1ccc(cc1)Br)S(c1sccc1Br)(=O)=O
<SELFIES>
[C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Br][C][=C][C][=C][Branch1][C][Br][C][=C][R... |
<SMILES>
COc1ccc(-n2cnc3ccc(N=O)cc32)cn1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cncc(-n2cnc3ccccc32)c1
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<SMILES>
COc1ccc(NC(=O)C2CC[NH+](CC(=O)Nc3cc(C(=O)NC4CCCCC4)ccc3Cl)CC2)cc1NC(=O)c1ccc(C)cc1
<RANDOM_SMILES>
[NH+]1(CCC(CC1)C(=O)Nc1cc(c(cc1)OC)NC(=O)c1ccc(cc1)C)CC(Nc1c(ccc(c1)C(NC1CCCCC1)=O)Cl)=O C1(NC(=O)c2cc(NC(C[NH+]3CCC(CC3)C(=O)Nc3cc(NC(c4ccc(C)cc4)=O)c(OC)cc3)=O)c(Cl)cc2)CCCCC1 C1CCCC(NC(=O)c2ccc(Cl)c(NC(=O)C[... |
<SMILES>
CCCCOc1ccc(NC(=O)C(Sc2ccc(NC(=O)C(=Cc3ccc(-c4ccc(Br)cc4)o3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccc(SC(C(=O)Nc2ccccc2)c2ccccc2)cc1)C(=Cc1ccc(-c2ccccc2)o1)NC(=O)c1ccccc1
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<SMILES>
[NH3+]CC#Cc1ccsc1CNC(=O)c1cc(Br)sc1Br
<RANDOM_SMILES>
c1cc(c(CNC(c2cc(sc2Br)Br)=O)s1)C#CC[NH3+] c1(C(NCc2c(ccs2)C#CC[NH3+])=O)c(sc(Br)c1)Br C(c1ccsc1CNC(=O)c1c(sc(Br)c1)Br)#CC[NH3+]
<SELFIES>
[NH3+1][C][C][#C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][Br][S][C][=Ring1]... |
<SMILES>
O=C(c1ccc([N-]S(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccccc2F)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1ccc([N-]S(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(c2ccccc2)CC1
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<CANONICAL>
CC(C)C[NH+]1CCC(OCCCO)(C(=O)[O-])CC1
<RANDOMIZED>
C(C)(C)C[NH+]1CCC(OCCCO)(CC1)C([O-])=O
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<SMILES>
CB(O)N1CCCC(=Cc2ccc3c(c2F)NC(=O)CO3)C1
<RANDOM_SMILES>
O1c2c(NC(C1)=O)c(c(C=C1CCCN(B(C)O)C1)cc2)F c1cc(C=C2CN(CCC2)B(C)O)c(c2c1OCC(=O)N2)F C1(=Cc2c(c3c(cc2)OCC(N3)=O)F)CCCN(B(O)C)C1
<SELFIES>
[C][B][Branch1][C][O][N][C][C][C][C][=Branch2][Ring1][=Branch1][=C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=... |
<SMILES>
CCNS(=O)(=O)c1ccc(C(=O)NCc2ccc(C(=O)OC)cc2)cc1
<RANDOM_SMILES>
c1(ccc(cc1)S(=O)(NCC)=O)C(=O)NCc1ccc(cc1)C(=O)OC c1cc(ccc1C(OC)=O)CNC(=O)c1ccc(S(=O)(=O)NCC)cc1 c1cc(S(=O)(=O)NCC)ccc1C(=O)NCc1ccc(C(=O)OC)cc1
<SELFIES>
[C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=B... |
<SMILES>
Cc1cccc(C=NNC(=O)CNC(=O)c2cccc(F)c2)c1O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CNC(=O)c1ccccc1)NN=Cc1ccccc1
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<CANONICAL>
Cc1cc(NC(=O)C2(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)no1
<RANDOMIZED>
C1CC1(C(Nc1cc(on1)C)=O)C(=O)Nc1ccc(Oc2ccccc2)cc1
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<CANONICAL>
CC[NH2+]C(Cc1ccccc1)c1cn(C)nc1CC
<RANDOMIZED>
c1n(C)nc(c1C(Cc1ccccc1)[NH2+]CC)CC
|
<CANONICAL>
CC1CCCC([NH2+]C2CCNC2)CC1
<RANDOMIZED>
C1NCCC1[NH2+]C1CCCC(C)CC1
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<SMILES>
CCCC([NH2+]CCS(=O)(=O)C(C)(C)C)C(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
|
<CANONICAL>
Cn1cc(C2C(c3ccc(Cl)c(Cl)c3)=C(O)C(=O)N2c2ccc(Cl)c(Cl)c2)c2ccccc21
<RANDOMIZED>
c1c(c(cc(N2C(C(=C(C2c2cn(C)c3c2cccc3)c2cc(c(cc2)Cl)Cl)O)=O)c1)Cl)Cl
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<SMILES>
CCCCP(=O)(OCCC)c1cccc(C)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
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<CANONICAL>
CC1CN2CCCC2C[NH+]1CC1(C[NH2+]C2CC2)CCCC1
<RANDOMIZED>
C([NH2+]C1CC1)C1(CCCC1)C[NH+]1C(CN2C(CCC2)C1)C
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<SMILES>
COc1ccc(CC(NC(=O)C(C)NC(=O)c2cnccn2)C(=O)[O-])cc1
<RANDOM_SMILES>
n1cc(C(=O)NC(C)C(NC(C([O-])=O)Cc2ccc(cc2)OC)=O)ncc1 c1(OC)ccc(CC(C(=O)[O-])NC(C(NC(c2nccnc2)=O)C)=O)cc1 C(=O)([O-])C(NC(=O)C(NC(=O)c1nccnc1)C)Cc1ccc(OC)cc1
<SELFIES>
[C][O][C][=C][C][=C][Branch2][Ring1][P][C][C][Branch2][Ring1][#Branch1][N][C... |
<CANONICAL>
COC(=O)N1CC2(CC2C(=O)[O-])C1
<RANDOMIZED>
C1N(CC21CC2C([O-])=O)C(=O)OC
|
<SMILES>
Brc1cnc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C(c2ccccc2)(c2ccccc2)n2cnc3ncccc32)cc1
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<SMILES>
NC(=S)CCn1cc(-c2ccccc2)cn1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1 [8*]CCC(N)=S [9*]n1cc([16*])cn1
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<SMILES>
Cc1cc(CN2CCC[NH2+]CC2)cc(C)c1F
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CN2CCC[NH2+]CC2)cc1
|
<SMILES>
CN(C)c1ncccc1NCC[NH2+]C(C)(C)C
<RANDOM_SMILES>
c1cnc(c(c1)NCC[NH2+]C(C)(C)C)N(C)C [NH2+](CCNc1c(nccc1)N(C)C)C(C)(C)C c1ccc(c(N(C)C)n1)NCC[NH2+]C(C)(C)C
<SELFIES>
[C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C]
<BRICS>
[5*]N[5*] [4*]CC[4*] [14*... |
<SMILES>
COc1cc(C(=O)NC(=Cc2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)N2CCCCC2)cc(OC)c1OC
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NC(=Cc1c[nH]c2ccccc12)C(=O)N1CCCCC1)c1ccccc1
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<SMILES>
CCCn1cc(NC(=O)CSC(C)(C)C)cn1
<BRICS>
[MASK]
<ANSWER>
[9*]n1cc([16*])cn1 [11*]S[11*] [5*]N[5*] [8*]CCC [4*]C(C)(C)C [1*]C(=O)C[4*]
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<SMILES>
O=Cc1ccc(C(F)F)c2sc(Cl)cc12
<BRICS>
[MASK]
<ANSWER>
[8*]C(F)F [16*]c1ccc(C=O)c2cc(Cl)sc12
|
<CANONICAL>
CC(C)(C)OC(=O)N1CCC(C2([NH3+])CCCCC2)CC1
<RANDOMIZED>
C1CC(C2([NH3+])CCCCC2)CCN1C(=O)OC(C)(C)C
|
<SMILES>
OB(O)c1cccc2c[nH]cc12
<RANDOM_SMILES>
c12c[nH]cc2cccc1B(O)O c1c2c(c(B(O)O)cc1)c[nH]c2 c1(c2c(c[nH]c2)ccc1)B(O)O
<SELFIES>
[O][B][Branch1][C][O][C][=C][C][=C][C][=C][NH1][C][=C][Ring1][=Branch2][Ring1][Branch1]
<BRICS>
OB(O)c1cccc2c[nH]cc12
<SCAFFOLD>
c1ccc2c[nH]cc2c1
<TAGS>
aromatic ring
|
<SMILES>
O=c1c2cc3c(cc2c2sc4cc5ccccc5cc4c12)c(=O)c1c2cc4ccccc4cc2sc31
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1c2cc3c(cc2c2sc4cc5ccccc5cc4c12)c(=O)c1c2cc4ccccc4cc2sc31
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<SMILES>
CN(C)CC[NH2+]CCN(C)C1CCOC1
<BRICS>
[MASK]
<ANSWER>
[4*]CC[4*] [5*]N([5*])C [5*][NH2+][5*] [5*]N(C)C [15*]C1CCOC1
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<SMILES>
CC(Cl)C(=O)c1ccc(O)cc1CCl
<RANDOM_SMILES>
c1c(c(CCl)cc(c1)O)C(=O)C(C)Cl c1(CCl)c(C(C(Cl)C)=O)ccc(O)c1 O=C(C(C)Cl)c1c(cc(O)cc1)CCl
<SELFIES>
[C][C][Branch1][C][Cl][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Cl]
<BRICS>
[8*]CCl [16*]c1ccc(O)cc1[16*] [6*]C(=O)C(C)Cl
<SCAFFOLD... |
<SMILES>
O=C(Nc1ccc2n[nH]nc2c1)c1csc(N2CCN(C(=O)OCc3ccc(OC(F)(F)F)cc3)CC2)n1
<BRICS>
[MASK]
<ANSWER>
[14*]c1csc([14*])n1 [1*]C([6*])=O [16*]c1ccc([16*])cc1 [3*]O[3*] [5*]N1CCN([5*])CC1 [5*]N[5*] [4*]C[8*] [1*]C([1*])=O [16*]c1ccc2n[nH]nc2c1 [3*]OC(F)(F)F
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<SMILES>
CC(C)CN(C(=O)c1ccc2cc(C(=O)NOC(=O)CC(C)(C)C)nc(CC3CCCC3)c2c1)C1CCCCC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NC1CCCCC1)c1ccc2ccnc(CC3CCCC3)c2c1
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<SMILES>
CCOc1cc2c(cc1OC)CC[NH2+]C2c1ccc(SC)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C2[NH2+]CCc3ccccc32)cc1
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<SMILES>
C[NH+]1CCC(NS(=O)(=O)c2cccc3nsnc23)CC1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [15*]C1CC[NH+](C)CC1 [12*]S(=O)(=O)c1cccc2nsnc12
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<CANONICAL>
C=CCN(CCOC)c1cc(C[NH2+]C(C)(C)C)ccn1
<RANDOMIZED>
CC(C)(C)[NH2+]Cc1ccnc(c1)N(CC=C)CCOC
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<SMILES>
CCCC(C[NH3+])C(=O)N(C)Cc1ccc(OC(F)F)cc1
<RANDOM_SMILES>
C(CC(C(N(Cc1ccc(OC(F)F)cc1)C)=O)C[NH3+])C FC(F)Oc1ccc(CN(C)C(=O)C(C[NH3+])CCC)cc1 FC(Oc1ccc(cc1)CN(C)C(=O)C(C[NH3+])CCC)F
<SELFIES>
[C][C][C][C][Branch1][Ring1][C][NH3+1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][B... |
<CANONICAL>
O=[N+]([O-])c1ccc(SCCCO)c2ccncc12
<RANDOMIZED>
O=[N+](c1c2cnccc2c(SCCCO)cc1)[O-]
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<SMILES>
COCC[NH+](CCOC)CC(=O)Nc1ccc(Br)cc1C
<RANDOM_SMILES>
C([NH+](CCOC)CCOC)C(=O)Nc1ccc(Br)cc1C c1(Br)cc(C)c(NC(C[NH+](CCOC)CCOC)=O)cc1 c1c(c(ccc1Br)NC(C[NH+](CCOC)CCOC)=O)C
<SELFIES>
[C][O][C][C][NH1+1][Branch1][Branch1][C][C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][... |
<SMILES>
CCCC(NC(=O)C1Cc2ccccc2CC1C(=O)C(NC(=O)C(NC(=O)c1ccccc1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CNC(=O)c1ccccc1)NCC(=O)C1Cc2ccccc2CC1C(=O)NCC(=O)C(=O)NC1CC1
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<SMILES>
[NH3+]CC(NC(=O)N1CCOC(c2ccsc2)C1)C1CCCCC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCC1CCCCC1)N1CCOC(c2ccsc2)C1
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<SMILES>
CCn1c(SCC(=O)N2CCCC2c2nc3ccccc3n2C(C)C)nc2ccccc21
<BRICS>
[MASK]
<ANSWER>
[11*]S[11*] [5*]N1CCCC1[13*] [8*]C(C)C [8*]CC [9*]n1c([14*])nc2ccccc21 [1*]C(=O)C[4*]
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<SMILES>
COc1ccc(CN(C(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)C(C)C(=O)NC2CCCC2)cc1
<RANDOM_SMILES>
c1cc(N(S(c2ccccc2)(=O)=O)CC(N(C(C(=O)NC2CCCC2)C)Cc2ccc(OC)cc2)=O)cc(c1C)Cl c1c(C)c(Cl)cc(c1)N(S(=O)(=O)c1ccccc1)CC(=O)N(C(C(NC1CCCC1)=O)C)Cc1ccc(OC)cc1 c1(S(=O)(=O)N(c2cc(c(cc2)C)Cl)CC(=O)N(Cc2ccc(cc2)OC)C(C)C(=O)NC2CC... |
<SMILES>
FC(F)C(F)(F)OC1(Br)C=CC=CC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1=CCCC=C1
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<SMILES>
CC1=C(C)CC(C(=O)Nc2cccc(C(F)(F)F)c2)CC1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc([16*])c1 [5*]N[5*] [8*]C(F)(F)F [1*]C([6*])=O [15*]C1CCC(C)=C(C)C1
|
<CANONICAL>
Cc1cc(Br)ccc1S(=O)(=O)N1CC2COCC(C1)O2
<RANDOMIZED>
c1(ccc(S(N2CC3OC(COC3)C2)(=O)=O)c(C)c1)Br
|
<SMILES>
CCCCCCCC[N+](C)(OCC)C(=O)CC(=O)N(C)OCC
<RANDOM_SMILES>
CCCCCCCC[N+](OCC)(C)C(=O)CC(=O)N(OCC)C C(ON(C)C(=O)CC([N+](OCC)(C)CCCCCCCC)=O)C O(N(C)C(=O)CC([N+](OCC)(CCCCCCCC)C)=O)CC
<SELFIES>
[C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][Ring2][O][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch... |
<SMILES>
Cc1ccccc1NC(=S)N1CCC2(CC1)CN(Cc1ccccc1)C(=O)O2
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1OC2(CCN(C(=S)Nc3ccccc3)CC2)CN1Cc1ccccc1
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<CANONICAL>
CCC[NH2+]C(C)CCCc1ccc(CC)s1
<RANDOMIZED>
C(c1ccc(CCCC(C)[NH2+]CCC)s1)C
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<SMILES>
Cc1ccc(NC(=O)NNc2nc(-c3ccccc3)nc(=S)n2-c2ccc(Br)cc2)cc1
<RANDOM_SMILES>
c1cc(ccc1-n1c(=S)nc(-c2ccccc2)nc1NNC(=O)Nc1ccc(cc1)C)Br c1cc(ccc1Br)-n1c(nc(nc1=S)-c1ccccc1)NNC(=O)Nc1ccc(C)cc1 c1(NC(NNc2n(c(=S)nc(n2)-c2ccccc2)-c2ccc(Br)cc2)=O)ccc(C)cc1
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][=Bran... |
<SMILES>
Cc1cncc(C2CCN(C(=O)CCc3nnc(C(C)C)o3)CC2)n1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCc1nnco1)N1CCC(c2cnccn2)CC1
|
<SMILES>
CCC[NH+](CCO)CCc1ccc2c(c1)CCO2
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2c(c1)CCO2
|
<CANONICAL>
COc1ccc(CCn2cnc3ccncc3c2=O)cc1
<RANDOMIZED>
c1c2c(=O)n(cnc2ccn1)CCc1ccc(cc1)OC
|
<SMILES>
CCC(=O)NNc1nncc(-c2ccc(Cl)cc2)n1
<RANDOM_SMILES>
Clc1ccc(-c2nc(NNC(CC)=O)nnc2)cc1 c1c(ccc(c1)Cl)-c1cnnc(n1)NNC(CC)=O c1c(nc(NNC(CC)=O)nn1)-c1ccc(cc1)Cl
<SELFIES>
[C][C][C][=Branch1][C][=O][N][N][C][=N][N][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][=N]
<BRICS>
[16*]c... |
<SMILES>
O=C(COC(=O)c1cc(Cl)c2c(c1)OCCO2)NCc1ccco1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COC(=O)c1ccc2c(c1)OCCO2)NCc1ccco1
|
<SMILES>
COc1ccc(CCS)c(C)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
COC(=O)c1csc2c(C(F)(F)F)cc(Sc3ccccc3N)nc12
<RANDOM_SMILES>
c1(c(cccc1)Sc1nc2c(csc2c(C(F)(F)F)c1)C(OC)=O)N c1sc2c(C(F)(F)F)cc(Sc3ccccc3N)nc2c1C(=O)OC n1c(Sc2ccccc2N)cc(c2c1c(cs2)C(=O)OC)C(F)(F)F
<SELFIES>
[C][O][C][=Branch1][C][=O][C][=C][S][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C... |
<SMILES>
N#Cc1cc(C(N)=O)c([O-])c(C2CC2)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc(C#N)cc([16*])c1[O-] [15*]C1CC1 [6*]C(N)=O
|
<CANONICAL>
Nc1nc(F)ccc1C(=O)NCc1ccc(Oc2ccccc2)s1
<RANDOMIZED>
n1c(F)ccc(C(NCc2sc(Oc3ccccc3)cc2)=O)c1N
|
<SMILES>
CCNC(NC1CCc2nc(COC)nn2C1)=[NH+]CC1CC[NH+](CC)C1
<SCAFFOLD>
[MASK]
<ANSWER>
C(NC1CCc2ncnn2C1)=[NH+]CC1CC[NH2+]C1
|
<SMILES>
Cc1nnsc1C(=O)NC1CC=C(c2ccc(F)cc2)CC1
<RANDOM_SMILES>
n1nc(C)c(C(=O)NC2CC=C(c3ccc(cc3)F)CC2)s1 C1C(=CCC(NC(c2c(nns2)C)=O)C1)c1ccc(F)cc1 c1cc(C2CCC(NC(=O)c3snnc3C)CC=2)ccc1F
<SELFIES>
[C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1... |
<SMILES>
NC(=O)c1cccc(F)c1-c1cc(C(=O)NCC(F)(F)F)c(C(=O)[O-])c2c1CCCC2
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2cccc3c2CCCC3)cc1
|
<SMILES>
COC(=O)Cc1c(F)c(O)cc2c1OCO2
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2c(c1)OCO2
|
<SMILES>
CC1C[NH2+]C(c2ccc3c(c2)CCCN3C)C1
<RANDOM_SMILES>
c1cc(C2[NH2+]CC(C2)C)cc2c1N(C)CCC2 C1([NH2+]CC(C1)C)c1ccc2c(c1)CCCN2C C1c2cc(C3[NH2+]CC(C)C3)ccc2N(C)CC1
<SELFIES>
[C][C][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][C][Ring1][S]
<BRI... |
<CANONICAL>
Cc1ccc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)cn1
<RANDOMIZED>
c1c(C[NH2+]Cc2cnc(C)cc2)ccc(c1)C([O-])=O
|
<SMILES>
[NH3+]CC#Cc1ccsc1C(=O)NC1CC[NH+]2CCCCC12
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NC1CC[NH+]2CCCCC12)c1cccs1
|
<SMILES>
NC(=O)CC([NH3+])C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-]
<RANDOM_SMILES>
c1cc2c(CC(C(=O)NCC(NC(C(NC(C([O-])=O)CC([O-])=O)=O)CCC([O-])=O)=O)NC(C(Cc3ccc(O)cc3)NC(=O)C(CO)NC(=O)C(CC(N)=O)[NH3+])=O)c[nH]c2cc1 C(NC(C(Cc1ccc(O)cc1)NC(=O)C(NC(... |
<SMILES>
CCCC1CCc2nc(N)c(C#N)c(-c3ccc(C(C)C)cc3)c2C1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [8*]C(C)C [15*]C1CCc2nc(N)c(C#N)c([16*])c2C1 [8*]CCC
|
<SMILES>
CC(C)(C)Oc1ccc([Si](O[Si](c2ccc(OC(C)(C)C)cc2OC(C)(C)C)c2ccc(OC(C)(C)C)cc2OC(C)(C)C)c2ccc(OC(C)(C)C)cc2OC(C)(C)C)c(OC(C)(C)C)c1
<RANDOM_SMILES>
c1(cc(c([Si](c2ccc(cc2OC(C)(C)C)OC(C)(C)C)O[Si](c2c(OC(C)(C)C)cc(cc2)OC(C)(C)C)c2c(OC(C)(C)C)cc(OC(C)(C)C)cc2)cc1)OC(C)(C)C)OC(C)(C)C C(Oc1cc(OC(C)(C)C)ccc1[Si](O[Si... |
<SMILES>
CCCCC1=Nc2cc(C(=O)C3CCCCC3)ccc2Sc2ccccc21
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCCCC1 [6*]C([6*])=O [16*]c1ccc2c(c1)N=C(CCCC)c1ccccc1S2
|
<SMILES>
Cc1ccc(CN2CCCC2C[NH2+]C(C)(C)C)c(Cl)c1
<RANDOM_SMILES>
C1(CCCN1Cc1ccc(cc1Cl)C)C[NH2+]C(C)(C)C c1cc(CN2CCCC2C[NH2+]C(C)(C)C)c(cc1C)Cl CC([NH2+]CC1N(Cc2c(cc(C)cc2)Cl)CCC1)(C)C
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][C][C][C][Ring1][Branch1][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][C][... |
<SMILES>
CCCNc1ccc(Cl)c(C(=O)N2CCC(C)C2CO)n1
<RANDOM_SMILES>
c1cc(Cl)c(C(N2C(C(CC2)C)CO)=O)nc1NCCC c1(c(C(=O)N2CCC(C2CO)C)nc(cc1)NCCC)Cl C1N(C(=O)c2nc(NCCC)ccc2Cl)C(CO)C(C)C1
<SELFIES>
[C][C][C][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][Ring1][=Branch1][C][O][=... |
<SMILES>
O=C([O-])C1CCCCN1S(=O)(=O)N1CCc2sccc2C1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(N1CCCCC1)N1CCc2sccc2C1
|
<SMILES>
Nc1ccc(-n2ccc(OCc3ccc(F)cc3)cc2=O)cn1
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1cc(OCc2ccccc2)ccn1-c1cccnc1
|
<CANONICAL>
CCCCCCCCCCCCCCCCCCOCC1(O)OCCC1C
<RANDOMIZED>
C(CCCCCCCCCCCCCOCC1(OCCC1C)O)CCCC
|
<SMILES>
S=C(NCC[NH+]1CCOCC1)NN=Cc1cn(-c2ccccc2)nc1-c1ccccc1
<RANDOM_SMILES>
C(CNC(NN=Cc1cn(nc1-c1ccccc1)-c1ccccc1)=S)[NH+]1CCOCC1 C1[NH+](CCNC(=S)NN=Cc2c(nn(c2)-c2ccccc2)-c2ccccc2)CCOC1 c1c(C=NNC(NCC[NH+]2CCOCC2)=S)c(-c2ccccc2)nn1-c1ccccc1
<SELFIES>
[S][=C][Branch1][N][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1... |
<SMILES>
CC[NH2+]C(Cc1ccccc1C)c1cccc(C)n1
<BRICS>
[MASK]
<ANSWER>
[4*]CC [4*]C([8*])C[8*] [5*][NH2+][5*] [16*]c1ccccc1C [14*]c1cccc(C)n1
|
<CANONICAL>
CCOCCOc1ccccc1C(=O)N1CCN(C)C(=O)C1CC
<RANDOMIZED>
C1N(C(C(N(C1)C(c1ccccc1OCCOCC)=O)CC)=O)C
|
<SMILES>
CCC(C(=O)Nc1cc(Cl)ccc1OC)n1cnc2sc(C(=O)OC(C)C)c(C)c2c1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cn1cnc2sccc2c1=O)Nc1ccccc1
|
<CANONICAL>
COc1ccc(CCNC(=O)CNc2ccc(C)cc2F)cc1
<RANDOMIZED>
C(=O)(NCCc1ccc(cc1)OC)CNc1ccc(cc1F)C
|
<SMILES>
COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl
<RANDOM_SMILES>
c1(cc(Cl)c(Br)cc1Cl)OP(=S)(OC)OC S=P(OC)(Oc1c(cc(Br)c(Cl)c1)Cl)OC O(C)P(OC)(=S)Oc1c(cc(c(c1)Cl)Br)Cl
<SELFIES>
[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Br][C][=C][Ring1][Branch2][Cl]
<BRICS>
[16*]c1cc(Cl)c(B... |
<SMILES>
C[NH+]1CCC(C)(CNC(N)=O)CC1
<RANDOM_SMILES>
C(NCC1(CC[NH+](CC1)C)C)(N)=O N(C(=O)N)CC1(C)CC[NH+](C)CC1 C(=O)(N)NCC1(C)CC[NH+](CC1)C
<SELFIES>
[C][NH1+1][C][C][C][Branch1][C][C][Branch1][Branch2][C][N][C][Branch1][C][N][=O][C][C][Ring1][N]
<BRICS>
[15*]C1(C)CC[NH+](C)CC1 [5*]N[5*] [4*]C[8*] [1*]C(N)=O
<SCAFF... |
<CANONICAL>
CCOc1ccc(NC(=O)N2CCC(O)C23CCCC3)cc1F
<RANDOMIZED>
C1CN(C(Nc2cc(c(OCC)cc2)F)=O)C2(CCCC2)C1O
|
<CANONICAL>
CCN(CC)C(=O)c1cc(NC(=O)C(C)[NH+]2CCC(C(=O)NCC(=O)Nc3ccc(F)c(NC(=O)c4cccc(C)c4)c3)CC2)ccc1Cl
<RANDOMIZED>
O=C(Nc1ccc(c(C(=O)N(CC)CC)c1)Cl)C([NH+]1CCC(CC1)C(=O)NCC(Nc1cc(c(F)cc1)NC(=O)c1cccc(C)c1)=O)C
|
<CANONICAL>
O=C(c1ccccc1)C(O)CC(F)N1CCC(O)(c2ccc(Cl)cc2)CC1
<RANDOMIZED>
c1(Cl)ccc(cc1)C1(CCN(CC1)C(F)CC(O)C(c1ccccc1)=O)O
|
<SMILES>
CC1CN(C(=O)Nc2ccc(-c3nnnn3C(C)C)c(F)c2)C1
<RANDOM_SMILES>
CC1CN(C1)C(Nc1ccc(c(c1)F)-c1nnnn1C(C)C)=O n1(c(-c2ccc(NC(=O)N3CC(C)C3)cc2F)nnn1)C(C)C CC1CN(C1)C(Nc1cc(c(-c2nnnn2C(C)C)cc1)F)=O
<SELFIES>
[C][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=N][N][=N][N][Ring1][Branc... |
<CANONICAL>
CCN1CC(C(=O)Nc2cccc(SC(F)F)c2)CC1=O
<RANDOMIZED>
S(c1cccc(c1)NC(=O)C1CC(=O)N(CC)C1)C(F)F
|
<SMILES>
CNC(=O)CCN(C)C(=O)c1ccc(Cl)c(N)c1
<BRICS>
[MASK]
<ANSWER>
[5*]NC [16*]c1ccc(Cl)c(N)c1 [1*]C(=O)CC[4*] [5*]N([5*])C [1*]C([6*])=O
|
<CANONICAL>
CC1=[NH+]C(C)(C)C(C)(C)N1c1cccc(-c2ccc3c(ccc4c5ccc(-c6cccc(N7C(C)=[NH+]C(C)(C)C7(C)C)n6)cc5n(-c5ccccc5)c34)c2)n1
<RANDOMIZED>
c1cc(nc(-c2cc3n(-c4ccccc4)c4c5c(ccc4c3cc2)cc(cc5)-c2cccc(N3C(C(C)([NH+]=C3C)C)(C)C)n2)c1)N1C(C)(C)C(C)(C)[NH+]=C1C
|
<SMILES>
COc1ccc(N2CCCN(C(=O)c3c(C)nn(Cc4ccccc4Cl)c3C)CC2)cc1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCCN([5*])CC1 [16*]c1ccc([16*])cc1 [8*]C[8*] [16*]c1ccccc1Cl [1*]C([6*])=O [9*]n1nc(C)c([16*])c1C [3*]OC
|
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