text stringlengths 37 3.91k |
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<SMILES>
O=C(Nc1nc2ccc(F)cc2s1)c1ccc(OC(F)F)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1nc2ccccc2s1)c1ccccc1
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<SMILES>
Cc1ccc(S(=O)(=O)N2N=CCC2C)cc1
<RANDOM_SMILES>
c1c(S(=O)(=O)N2N=CCC2C)ccc(C)c1 c1c(ccc(S(=O)(N2N=CCC2C)=O)c1)C O=S(N1N=CCC1C)(=O)c1ccc(cc1)C
<SELFIES>
[C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][N][=C][C][C][Ring1][Branch1][C][C][=C][Ring1][#C]
<BRICS>
Cc1ccc(S(=O)(=O)N2N=CCC2C)cc1... |
<SMILES>
O=C([O-])c1ccccc1Cn1ccnc1-c1cccc(Cl)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Cn2ccnc2-c2ccccc2)cc1
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<SMILES>
C[NH+]=C(NC1C2CCOC2C1(C)C)N1CCC(COCc2ccccc2)C1
<RANDOM_SMILES>
c1ccc(cc1)COCC1CN(CC1)C(NC1C2C(C1(C)C)OCC2)=[NH+]C CC1(C)C(NC(=[NH+]C)N2CCC(C2)COCc2ccccc2)C2C1OCC2 C1COC2C(C(NC(N3CCC(C3)COCc3ccccc3)=[NH+]C)C21)(C)C
<SELFIES>
[C][NH1+1][=C][Branch1][P][N][C][C][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch1][... |
<SMILES>
CN(C(=O)CC[NH2+]C1CC1)C1CC[NH+](C)CC1
<RANDOM_SMILES>
C(CC(N(C)C1CC[NH+](C)CC1)=O)[NH2+]C1CC1 C1(N(C(=O)CC[NH2+]C2CC2)C)CC[NH+](CC1)C O=C(CC[NH2+]C1CC1)N(C1CC[NH+](CC1)C)C
<SELFIES>
[C][N][Branch1][=N][C][=Branch1][C][=O][C][C][NH2+1][C][C][C][Ring1][Ring1][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branc... |
<SMILES>
Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(OCC(N)=O)cc4C)[nH]c3c2)cc1C
<RANDOM_SMILES>
O(c1cc(C)c(c(c1)C)-c1nc2ccc(cc2[nH]1)C(=O)Nc1cc(c(cc1)C)C)CC(=O)N c1(C)c(ccc(NC(=O)c2cc3[nH]c(-c4c(cc(OCC(=O)N)cc4C)C)nc3cc2)c1)C c1c(cc(C)c(c1)C)NC(=O)c1cc2c(nc([nH]2)-c2c(cc(OCC(=O)N)cc2C)C)cc1
<SELFIES>
[C][C][=C][C][=C][Branch2]... |
<SMILES>
CCN1CCCN(C(=O)C2CSCN2C(=O)c2ccc(Cl)cc2)CC1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CN(C(=O)C2CSCN2C(=O)c2ccccc2)CCCN1
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<SMILES>
N#COC(=O)OCc1ccccc1
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [4*]C[8*] [16*]c1ccccc1 [1*]C([1*])=O [3*]OC#N
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<SMILES>
c1csc(C[NH+]2CCC3(CC2)C[NH+](Cc2nccs2)CCO3)n1
<RANDOM_SMILES>
C1COC2(C[NH+]1Cc1nccs1)CC[NH+](CC2)Cc1sccn1 n1c(scc1)C[NH+]1CCC2(CC1)OCC[NH+](C2)Cc1sccn1 c1nc(sc1)C[NH+]1CC2(OCC1)CC[NH+](CC2)Cc1sccn1
<SELFIES>
[C][=C][S][C][Branch2][Ring1][=N][C][NH1+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][NH1... |
<SMILES>
N#CCC1=CS(=O)(=O)c2c(Br)cccc21
<RANDOM_SMILES>
c1ccc2C(=CS(=O)(=O)c2c1Br)CC#N N#CCC1c2c(c(Br)ccc2)S(=O)(=O)C=1 C(C1c2c(S(C=1)(=O)=O)c(ccc2)Br)C#N
<SELFIES>
[N][#C][C][C][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][Ring1][N]
<BRICS>
N#CCC1=CS(=O)(=O)c2c(Br)... |
<SMILES>
CCNC(=NCC(c1cccs1)[NH+]1CCC(C)CC1)NCCNS(C)(=O)=O
<RANDOM_SMILES>
S(=O)(NCCNC(NCC)=NCC([NH+]1CCC(CC1)C)c1sccc1)(C)=O C(NCCNS(C)(=O)=O)(=NCC(c1cccs1)[NH+]1CCC(C)CC1)NCC C1(C)CC[NH+](CC1)C(CN=C(NCCNS(C)(=O)=O)NCC)c1cccs1
<SELFIES>
[C][C][N][C][=Branch2][Ring1][Branch2][=N][C][C][Branch1][Branch2][C][=C][C][=C]... |
<SMILES>
Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)[nH+]c1C1CCN(c2ncnc3[nH]cc(C#CC(C)(C)O)c23)CC1
<RANDOM_SMILES>
C1(CCN(CC1)c1ncnc2[nH]cc(c12)C#CC(O)(C)C)c1n(C)cc(-c2ccc(F)c(c2)C(F)(F)F)[nH+]1 FC(c1cc(-c2cn(C)c([nH+]2)C2CCN(CC2)c2ncnc3c2c(C#CC(C)(C)O)c[nH]3)ccc1F)(F)F c1(F)c(cc(cc1)-c1cn(c([nH+]1)C1CCN(c2c3c(c[nH]c3ncn2)C#CC(C)(... |
<SMILES>
O=C(NNCc1c(F)cccc1F)C1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)OC1c1ccccc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1c(F)cccc1F [3*]O[3*] [8*]C[8*] [6*]C(=O)NNC[8*] [13*]C1OC(c2ccc([16*])cc2)=NC1([13*])[13*] [16*]c1ccccc1 [4*]CCCO
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<SMILES>
CCN(CC(C)=O)c1ccccc1C
<RANDOM_SMILES>
c1cc(c(cc1)N(CC(C)=O)CC)C c1cccc(N(CC(=O)C)CC)c1C C(CN(c1ccccc1C)CC)(=O)C
<SELFIES>
[C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C]
<BRICS>
[4*]CC [16*]c1ccccc1C [4*]CC(C)=O [5*]N([5*])[5*]
<SCAFFOLD>
c1ccccc1
<TAGS>
aro... |
<SMILES>
C=CCN(CC=C)C(=S)N1CCN(C(=O)OCC)CC1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCN(C(=S)N([5*])[5*])CC1 [4*]CC [3*]O[3*] [4*]CC=C [1*]C([1*])=O
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<SMILES>
C[NH+]=C(NCCc1nc(-c2ccco2)n[nH]1)NCc1ccc(COCC(F)(F)F)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
[NH+]=C(NCCc1nc(-c2ccco2)n[nH]1)NCc1ccccc1
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<SMILES>
CCc1cccc(CC)c1N(OC)C(=O)CO
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
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<CANONICAL>
CCc1nn(CC)c(COc2c(C)ccc(N)c2C)c1Cl
<RANDOMIZED>
c1(c(OCc2n(nc(c2Cl)CC)CC)c(ccc1N)C)C
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<SMILES>
NC(=O)C1(C(N)=O)CCCCCCCCNNNNC1(C(N)=O)C(N)=O
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCCCCNNNNCCCC1
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<SMILES>
CCn1cc(CNc2cc(S(N)(=O)=O)ccc2Cl)cn1
<BRICS>
[MASK]
<ANSWER>
[9*]n1cc([16*])cn1 [5*]N[5*] [16*]c1cc(S(N)(=O)=O)ccc1Cl [4*]C[8*] [8*]CC
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<CANONICAL>
O=C(Nc1ccc(F)c(F)c1)C1CC2CCCC(C1)C2=O
<RANDOMIZED>
C1C2C(=O)C(CC1C(=O)Nc1ccc(c(c1)F)F)CCC2
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<SMILES>
CC(NC(=O)CS(C)(=O)=O)C1C(=O)N2C(C(=O)[O-])=C(SC3C[NH2+]C(C(=O)N(C)C)C3)C(C)C12
<BRICS>
[MASK]
<ANSWER>
[11*]SC1=C(C(=O)[O-])N2C(=O)C([15*])C2C1C [13*]C1CC([15*])C[NH2+]1 [1*]C(=O)CS(C)(=O)=O [5*]N[5*] [4*]C([8*])C [1*]C([6*])=O [5*]N(C)C
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<SMILES>
O=C(CCCCCNc1nc(Cl)nc(NCCCCCC(=O)ON2C(=O)CCC2=O)n1)ON1C(=O)CCC1=O
<RANDOM_SMILES>
C(CCCCC(=O)ON1C(=O)CCC1=O)Nc1nc(nc(n1)NCCCCCC(=O)ON1C(=O)CCC1=O)Cl n1c(Cl)nc(nc1NCCCCCC(ON1C(=O)CCC1=O)=O)NCCCCCC(=O)ON1C(=O)CCC1=O C1C(=O)N(C(=O)C1)OC(=O)CCCCCNc1nc(Cl)nc(n1)NCCCCCC(ON1C(CCC1=O)=O)=O
<SELFIES>
[O][=C][Branch2]... |
<CANONICAL>
CCCn1nc(-c2ccc(O)cc2)c2cccc(C(F)(F)F)c21
<RANDOMIZED>
c1(ccc(O)cc1)-c1c2cccc(C(F)(F)F)c2n(CCC)n1
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<SMILES>
CC1CCCC(NC(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)C1C
<RANDOM_SMILES>
O=C(NC1C(C(CCC1)C)C)CN1C(=O)C2(N(C)C1=O)CCCCC2 C(CN1C(N(C2(C1=O)CCCCC2)C)=O)(NC1C(C)C(CCC1)C)=O N1(C2(C(=O)N(C1=O)CC(=O)NC1CCCC(C)C1C)CCCCC2)C
<SELFIES>
[C][C][C][C][C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Bra... |
<CANONICAL>
Cc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1
<RANDOMIZED>
c1(S(=O)(=O)N(c2ccc(cc2)C)CC(=O)NCc2ccccc2)ccc(cc1)F
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<SMILES>
CC(C)OCCN1C(=O)C(=O)C(=C([O-])c2ccc3c(c2)CCO3)C1c1cccs1
<BRICS>
[MASK]
<ANSWER>
[4*]CC[8*] [16*]c1ccc2c(c1)CCO2 [3*]O[3*] [7*]C([8*])[O-] [4*]C(C)C [14*]c1cccs1 [7*]C1C(=O)C(=O)N([10*])C1[13*]
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<SMILES>
CCc1ccc(S(=O)(=O)NCc2ccnn2C)cc1CO
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccnn1C [8*]CO [5*]N[5*] [4*]C[8*] [12*]S(=O)(=O)c1ccc([16*])c([16*])c1 [8*]CC
|
<SMILES>
O=C([O-])c1ccc(OCC[NH+]2CCOCC23CCOC3)c(Cl)c1
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [16*]c1ccc([16*])c(Cl)c1 [4*]CC[4*] [5*][NH+]1CCOCC12CCOC2 [6*]C(=O)[O-]
|
<CANONICAL>
CC(=O)SC1C(C)C(=O)N1C(O)C(=O)OCc1ccc([N+](=O)[O-])cc1
<RANDOMIZED>
O(C(C(N1C(=O)C(C1SC(=O)C)C)O)=O)Cc1ccc([N+]([O-])=O)cc1
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<CANONICAL>
COc1ccc2ncc(F)c(CCCC3CC[NH+](CC#Cc4cc(F)cc(F)c4)CC3C(=O)[O-])c2c1
<RANDOMIZED>
C(Cc1c2cc(ccc2ncc1F)OC)CC1C(C(=O)[O-])C[NH+](CC#Cc2cc(F)cc(c2)F)CC1
|
<SMILES>
COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCCOc2ccccc2)ccc1Cl
<RANDOM_SMILES>
N(CCCOc1ccccc1)C(=O)c1ccc(c(S(=O)(=O)Nc2c(cccc2)OC)c1)Cl C(CNC(=O)c1ccc(c(S(=O)(Nc2ccccc2OC)=O)c1)Cl)COc1ccccc1 C(NC(c1cc(c(Cl)cc1)S(=O)(Nc1ccccc1OC)=O)=O)CCOc1ccccc1
<SELFIES>
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][... |
<SMILES>
COC(=O)C1=C(C)N=c2sc(=Cc3cc(I)c(OCc4ccc(Cl)cc4Cl)c(OC)c3)c(=O)n2C1c1cc(Cl)ccc1OC
<RANDOM_SMILES>
c1(ccc(Cl)cc1C1C(C(OC)=O)=C(C)N=c2n1c(c(=Cc1cc(I)c(c(c1)OC)OCc1ccc(Cl)cc1Cl)s2)=O)OC O(C)c1c(OCc2c(Cl)cc(Cl)cc2)c(I)cc(C=c2c(n3c(s2)=NC(=C(C3c2c(ccc(c2)Cl)OC)C(OC)=O)C)=O)c1 c1(Cl)cc(c(cc1)COc1c(cc(C=c2sc3=NC(=C(... |
<CANONICAL>
COc1ccc(-n2nc(C(=O)N3CCOCC3)c(=O)n(Cc3ccc(C)cc3)c2=O)cc1
<RANDOMIZED>
O(c1ccc(-n2nc(C(N3CCOCC3)=O)c(n(Cc3ccc(C)cc3)c2=O)=O)cc1)C
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<SMILES>
CC1CCC(CNC(=O)NCC(C)(C)C(=O)[O-])CC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCCCC1
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<SMILES>
O=C(NCc1cccc(CN2CCCC2=O)c1)Nc1ccc(OC2CCCC2)cc1
<RANDOM_SMILES>
C1(CCCC1)Oc1ccc(cc1)NC(NCc1cc(ccc1)CN1C(=O)CCC1)=O c1(OC2CCCC2)ccc(NC(NCc2cccc(CN3C(CCC3)=O)c2)=O)cc1 C1C(Oc2ccc(cc2)NC(=O)NCc2cc(ccc2)CN2C(=O)CCC2)CCC1
<SELFIES>
[O][=C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][N][... |
<SMILES>
O=c1cc(C2CCCC2)[nH]c(CC2CCC[NH2+]2)n1
<RANDOM_SMILES>
C1CC(c2[nH]c(nc(c2)=O)CC2[NH2+]CCC2)CC1 [nH]1c(CC2CCC[NH2+]2)nc(cc1C1CCCC1)=O C1CCCC1c1cc(=O)nc([nH]1)CC1CCC[NH2+]1
<SELFIES>
[O][=C][C][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][NH1][C][Branch1][=Branch2][C][C][C][C][C][NH2+1][Ring1][Branch1]... |
<SMILES>
CCOC(=O)C(C[NH3+])(Cc1csc(C)n1)CC(C)C
<BRICS>
[MASK]
<ANSWER>
[14*]c1csc(C)n1 [4*]CC [3*]O[3*] [1*]C(=O)C(C[8*])(C[NH3+])CC(C)C
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<SMILES>
CC(=O)NCC1CCCN(c2ccc(-c3nc(C)no3)cn2)C1
<RANDOM_SMILES>
o1c(-c2ccc(nc2)N2CC(CCC2)CNC(=O)C)nc(n1)C N1(c2ncc(-c3nc(no3)C)cc2)CCCC(C1)CNC(C)=O C1N(CCCC1CNC(C)=O)c1ncc(-c2nc(C)no2)cc1
<SELFIES>
[C][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][C][=N][C][Branch1][C][... |
<CANONICAL>
Nc1ccc(S(=O)(=O)NCc2cscn2)c(Br)c1
<RANDOMIZED>
c1(Br)cc(N)ccc1S(NCc1cscn1)(=O)=O
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<SMILES>
CC(C)NCC(C)S(=O)(=O)Nc1ccc(Cl)cc1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
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<SMILES>
N#CC(=Cc1ccccc1C(=O)[O-])S(=O)(=O)c1ccc(F)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(C=Cc1ccccc1)c1ccccc1
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<SMILES>
C=CCn1c(SCC2CCCO2)nc2sc(-c3ccccc3)cc2c1=O
<BRICS>
[MASK]
<ANSWER>
[13*]C1CCCO1 [11*]S[11*] [9*]n1c([14*])nc2sc([14*])cc2c1=O [16*]c1ccccc1 [4*]C[8*] [8*]CC=C
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<SMILES>
CC(C)c1nc(-c2ccccc2Cc2ccccc2)cc(-c2ccc(F)cc2)c1C=CP([O-])(O)=CC(=O)CC(=O)[O-]
<RANDOM_SMILES>
c1(nc(C(C)C)c(c(c1)-c1ccc(F)cc1)C=CP(=CC(=O)CC(=O)[O-])(O)[O-])-c1ccccc1Cc1ccccc1 c1cc(Cc2ccccc2)c(cc1)-c1nc(c(C=CP(=CC(CC([O-])=O)=O)([O-])O)c(-c2ccc(F)cc2)c1)C(C)C n1c(C(C)C)c(c(cc1-c1c(cccc1)Cc1ccccc1)-c1ccc(cc1)... |
<SMILES>
CC(C)(C)OCC([NH3+])c1cnccc1C(F)(F)F
<RANDOM_SMILES>
C(c1cnccc1C(F)(F)F)([NH3+])COC(C)(C)C c1nccc(c1C([NH3+])COC(C)(C)C)C(F)(F)F CC(OCC(c1c(ccnc1)C(F)(F)F)[NH3+])(C)C
<SELFIES>
[C][C][Branch1][C][C][Branch1][C][C][O][C][C][Branch1][C][NH3+1][C][=C][N][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C]... |
<SMILES>
CC1OC(OP(=O)([O-])OP(=O)([O-])OCC2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)C(O)C(OCc2ccccc2)C1OCc1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1ccn(C2CCC(CO[PH](=O)O[PH](=O)OC3CC(OCc4ccccc4)C(OCc4ccccc4)CO3)O2)c(=O)[nH]1
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<SMILES>
O=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl
<RANDOM_SMILES>
c1(c(cccc1F)Cl)CC(=O)N(Cc1ccc(Cl)cc1)C(Cc1ccccc1)C(NC1CCCCC1)=O c1c(CC(N(Cc2ccc(Cl)cc2)C(=O)Cc2c(cccc2Cl)F)C(=O)NC2CCCCC2)cccc1 O=C(N(Cc1ccc(cc1)Cl)C(C(NC1CCCCC1)=O)Cc1ccccc1)Cc1c(cccc1Cl)F
<SELFIES>
[O][=C][Branch1][#Branch2][N][... |
<CANONICAL>
Cc1c([N+](=O)[O-])cnc(NCCc2[nH]cc[nH+]2)c1Br
<RANDOMIZED>
[O-][N+](c1cnc(NCCc2[nH+]cc[nH]2)c(c1C)Br)=O
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<SMILES>
Fc1cccc(-c2cncc(-c3ccc(C(F)(F)F)c(F)c3)c2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2cncc(-c3ccccc3)c2)cc1
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<SMILES>
COc1ccc(CN(Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ccc2c(c1)OCO2)N(Cc1ccccc1)Cc1ccccc1
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<SMILES>
CC1(C)OB(CC=C2CCC(c3ccccc3)CC2)OC1(C)C
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1 [7*]CCB1OC(C)(C)C(C)(C)O1 [7*]C1CCC([15*])CC1
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<CANONICAL>
CC(CN=C=O)Oc1ccccc1F
<RANDOMIZED>
c1c(OC(CN=C=O)C)c(ccc1)F
|
<SMILES>
COC1CC([NH2+]CCC([NH3+])C(C)C)C1(C)C
<RANDOM_SMILES>
CC1(C)C([NH2+]CCC([NH3+])C(C)C)CC1OC C(CC([NH3+])C(C)C)[NH2+]C1C(C)(C(OC)C1)C C1(C(C)(C)C(C1)[NH2+]CCC(C(C)C)[NH3+])OC
<SELFIES>
[C][O][C][C][C][Branch1][=N][NH2+1][C][C][C][Branch1][C][NH3+1][C][Branch1][C][C][C][C][Ring1][N][Branch1][C][C][C]
<BRICS>
[... |
<SMILES>
CC1(C(=O)C(CC2CCCC2)NC(=O)C(Cc2ccc(C(N)=O)cc2)NC(=O)CNC(=O)C[NH+]2CCOCC2)CO1
<RANDOM_SMILES>
N(CC(=O)NC(Cc1ccc(cc1)C(N)=O)C(=O)NC(CC1CCCC1)C(C1(OC1)C)=O)C(=O)C[NH+]1CCOCC1 C1(C)(CO1)C(C(NC(=O)C(NC(CNC(=O)C[NH+]1CCOCC1)=O)Cc1ccc(cc1)C(=O)N)CC1CCCC1)=O C1[NH+](CC(NCC(=O)NC(Cc2ccc(C(=O)N)cc2)C(NC(CC2CCCC2)C(=O)... |
<SMILES>
CCOc1ccc(S(=O)(=O)N2CCCC(NC(=O)c3ccc(Br)o3)C2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NC1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccco1
|
<CANONICAL>
CC(NC(=O)c1ccoc1)C(=O)NCC1CCC[NH2+]1
<RANDOMIZED>
C(=O)(c1cocc1)NC(C(NCC1[NH2+]CCC1)=O)C
|
<SMILES>
CCCOc1ccc2c(c1)C(c1ccccc1)=NC(O)C2
<RANDOM_SMILES>
c1cc(OCCC)cc2C(c3ccccc3)=NC(Cc12)O c1(OCCC)cc2c(CC(O)N=C2c2ccccc2)cc1 c1cc(OCCC)cc2C(c3ccccc3)=NC(O)Cc21
<SELFIES>
[C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1... |
<SMILES>
CCC(C)(C(=O)Oc1ccc(C)cc1)C(C)C
<RANDOM_SMILES>
c1(C)ccc(cc1)OC(C(C)(C(C)C)CC)=O c1cc(ccc1C)OC(C(C)(C(C)C)CC)=O Cc1ccc(cc1)OC(=O)C(C)(C(C)C)CC
<SELFIES>
[C][C][C][Branch1][C][C][Branch1][P][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][C]
<BRICS>
[16*]c1ccc(C)... |
<SMILES>
CCOc1ccc(C2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2ccccc2O)cc1OCC
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1O [16*]c1ccc([16*])c([16*])c1 [4*]CC [3*]O[3*] [16*]c1ccc([16*])cc1 [7*]C([8*])[O-] [4*]C(C)C [7*]C1C(=O)C(=O)N([10*])C1[13*]
|
<SMILES>
c1ccc(-c2c3ccccc3c(-c3cccc(-c4ccc5c(c4)oc4c5ccc5c6ccccc6oc54)c3)c3ccccc23)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2c3ccccc3c(-c3cccc(-c4ccc5c(c4)oc4c5ccc5c6ccccc6oc54)c3)c3ccccc23)cc1
|
<CANONICAL>
Cn1ccc(CC(=O)c2cc(N)c3ccccc3[nH+]2)n1
<RANDOMIZED>
c1cc2[nH+]c(cc(c2cc1)N)C(=O)Cc1nn(C)cc1
|
<SMILES>
CCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [5*]N1CC[NH+]([5*])CC1 [5*]N[5*] [8*]CC [1*]C([6*])=O [16*]c1cc(Cl)cc(Cl)c1 [1*]C(=O)C[4*]
|
<SMILES>
CCCN1CCN(C(=O)c2ccc(C)nc2)C2CS(=O)(=O)CC21
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [4*]CCC [5*]N1CCN([5*])C2CS(=O)(=O)CC21 [16*]c1ccc(C)nc1
|
<CANONICAL>
CC(C1CC1)N(CC(F)(F)F)C(=O)c1cccc(N)c1Cl
<RANDOMIZED>
C(N(CC(F)(F)F)C(C1CC1)C)(=O)c1cccc(N)c1Cl
|
<SMILES>
COc1cc(C=NN2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COc1ccc(C=NN2C(=O)c3ccccc3C2=O)cc1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
|
<SMILES>
Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(C(=O)[O-])c2)cc1C
<RANDOM_SMILES>
c1c(c(cc(c1)-c1nn(cc1C(Nc1cc(ccc1)C(=O)[O-])=O)-c1ccccc1)C)C N(c1cc(C([O-])=O)ccc1)C(=O)c1c(-c2ccc(C)c(c2)C)nn(c1)-c1ccccc1 c1(-n2cc(C(=O)Nc3cc(C([O-])=O)ccc3)c(n2)-c2ccc(c(c2)C)C)ccccc1
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring2][=Bra... |
<SMILES>
CCCCCC(=O)NC(C)C(=O)Nc1ccccc1
<RANDOM_SMILES>
C(Nc1ccccc1)(=O)C(NC(=O)CCCCC)C c1ccccc1NC(=O)C(NC(=O)CCCCC)C O=C(Nc1ccccc1)C(NC(=O)CCCCC)C
<SELFIES>
[C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
<BRICS>
[5*]N[5*] [1*]C(=O)C([4*])C [16*]... |
<SMILES>
CCCCCCCN1C(=O)CC(C(=O)Nc2ccc(OCCC)cc2)SC1=[NH+]c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CC(C(=O)Nc2ccccc2)SC(=[NH+]c2ccccc2)N1
|
<SMILES>
CC(C)(C)NC(=O)C[NH+]1CCCN(C(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1ccc(NC2CC2)cc1)N1CCC[NH2+]CC1
|
<CANONICAL>
COc1ccc(C)cc1N1CC(C(=O)N2CCC2)CC1=O
<RANDOMIZED>
Cc1cc(c(cc1)OC)N1CC(CC1=O)C(=O)N1CCC1
|
<SMILES>
CC(C)(C)OC(=O)[N-]S(=O)(=O)NCCSc1nsnc1C(NO)=[NH+]c1ccc(F)c(Br)c1
<BRICS>
[MASK]
<ANSWER>
[11*]S[11*] [3*]O[3*] [5*][N-]S(=O)(=O)N[5*] [4*]CC[4*] [1*]C([1*])=O [4*]C(C)(C)C [14*]c1nsnc1C(NO)=[NH+]c1ccc(F)c(Br)c1
|
<SMILES>
CN1CCN(CC([NH3+])c2ccccc2)C1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1NCCN1CCc1ccccc1
|
<SMILES>
O=C(Cc1ccc(Cl)cc1)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CC[NH+](CC1CC1)C2C5
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cc1ccccc1)NC12CCC(=O)C3Oc4cccc5c4C31CC[NH+](CC1CC1)C2C5
|
<SMILES>
N#CCC(=O)C1(Cc2c(CO)ccc3[nH]c(NC(=O)c4ccc(C(F)F)s4)nc23)CCC[NH2+]1
<BRICS>
[MASK]
<ANSWER>
[8*]CO [8*]C[8*] [5*]N[5*] [13*]C1([13*])CCC[NH2+]1 [14*]c1nc2c([16*])c([16*])ccc2[nH]1 [6*]C(=O)CC#N [8*]C(F)F [1*]C([6*])=O [14*]c1ccc([14*])s1
|
<SMILES>
C=CCOc1ccc(C[NH2+]C2(CO)CCOc3ccccc32)cc1Cl
<RANDOM_SMILES>
C1CC([NH2+]Cc2ccc(OCC=C)c(Cl)c2)(CO)c2c(O1)cccc2 C1CC(c2c(cccc2)O1)([NH2+]Cc1ccc(c(c1)Cl)OCC=C)CO c1cccc2OCCC([NH2+]Cc3ccc(c(Cl)c3)OCC=C)(CO)c12
<SELFIES>
[C][=C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][NH2+1][C][Branch1][Ring1][C][O][C][C][... |
<SMILES>
CC1CCC(CNc2cccnc2C(N)=S)C1
<RANDOM_SMILES>
C1C(CC(CNc2cccnc2C(N)=S)C1)C CC1CCC(CNc2cccnc2C(N)=S)C1 C1(CNc2c(C(=S)N)nccc2)CC(CC1)C
<SELFIES>
[C][C][C][C][C][Branch1][S][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][N][=S][C][Ring1][S]
<BRICS>
[5*]N[5*] [4*]C[8*] [15*]C1CCC(C)C1 [16*]c1cccnc1C(N... |
<SMILES>
CCCNC(=O)C(C)Nc1ncc(Br)cc1Cl
<RANDOM_SMILES>
C(C)(C(NCCC)=O)Nc1ncc(Br)cc1Cl C(CNC(=O)C(C)Nc1ncc(Br)cc1Cl)C N(C(=O)C(Nc1c(cc(Br)cn1)Cl)C)CCC
<SELFIES>
[C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl]
<BRICS>
[14*]c1ncc(Br)cc1Cl [5*]N[5*] [4*]CCC... |
<CANONICAL>
CC(C)(C)c1oc(C(N)=O)cc1C[NH+]1CCC(Nc2ncccn2)C(O)C1
<RANDOMIZED>
CC(C)(c1c(cc(o1)C(N)=O)C[NH+]1CCC(C(O)C1)Nc1ncccn1)C
|
<SMILES>
Cc1nn(Cc2cc(Cl)c3c(c2)OCCO3)c(=O)c(C#N)c1C
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc(Cl)c2c(c1)OCCO2 [9*]n1nc(C)c(C)c(C#N)c1=O [8*]C[8*]
|
<CANONICAL>
CC([NH2+]C1c2ccccc2CC1O)c1c[nH]c2cc(F)ccc12
<RANDOMIZED>
[NH2+](C1C(Cc2ccccc12)O)C(c1c[nH]c2cc(ccc21)F)C
|
<CANONICAL>
N#Cc1cc(Cl)ccc1Oc1cc(Cl)cc(Cl)c1
<RANDOMIZED>
c1(cc(Cl)cc(Cl)c1)Oc1c(C#N)cc(cc1)Cl
|
<SMILES>
Cc1cnc(C(=O)[O-])c2sccc12
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc2ccsc2cn1
|
<SMILES>
Cc1cc(C2=NC(C)(CC=C(Cl)Cl)Cc3ccccc32)cnc1C
<BRICS>
[MASK]
<ANSWER>
[8*]CC=C(Cl)Cl [13*]C1(C)Cc2ccccc2C(c2cnc(C)c(C)c2)=N1
|
<SMILES>
Cc1cc(C(=O)Nc2ccc(F)cc2F)ccc1NC(=O)C[NH+]1CCC(C(=O)NCCC(=O)Nc2ccc(C(=O)Nc3ccccc3C)c(Cl)c2)CC1
<RANDOM_SMILES>
c1(NC(=O)C[NH+]2CCC(CC2)C(=O)NCCC(=O)Nc2cc(Cl)c(cc2)C(=O)Nc2ccccc2C)ccc(cc1C)C(=O)Nc1ccc(cc1F)F N(C(=O)c1c(cc(cc1)NC(=O)CCNC(=O)C1CC[NH+](CC(Nc2c(cc(C(=O)Nc3c(cc(F)cc3)F)cc2)C)=O)CC1)Cl)c1ccccc1C C1[... |
<CANONICAL>
O=C([O-])Cc1ccc2scc(Br)c2c1CO
<RANDOMIZED>
s1c2c(c(CO)c(CC([O-])=O)cc2)c(c1)Br
|
<SMILES>
CCCCCCCc1ccc(C2CCC(CCCCC)OC2)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [8*]CCCCC [13*]C1CCC([15*])CO1 [8*]CCCCCCC
|
<SMILES>
C=CCNC(=O)C(C)Nc1ccc(C)cc1C
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [16*]c1ccc(C)cc1C [4*]CC=C [1*]C(=O)C([4*])C
|
<SMILES>
CC1C[NH+](C(C)C(=O)NC(C)(C#N)C(C)C)CC(C)(C)O1
<RANDOM_SMILES>
O=C(NC(C)(C#N)C(C)C)C(C)[NH+]1CC(OC(C)(C1)C)C CC1(C)C[NH+](CC(C)O1)C(C)C(=O)NC(C)(C(C)C)C#N O1C(C[NH+](C(C(NC(C(C)C)(C#N)C)=O)C)CC1C)(C)C
<SELFIES>
[C][C][C][NH1+1][Branch2][Ring1][#Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C]... |
<SMILES>
CC(Nc1ccc(C#N)cc1C(F)(F)F)c1cccs1
<RANDOM_SMILES>
FC(c1cc(ccc1NC(c1cccs1)C)C#N)(F)F c1cc(c(cc1C#N)C(F)(F)F)NC(c1cccs1)C c1(ccc(cc1C(F)(F)F)C#N)NC(c1sccc1)C
<SELFIES>
[C][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][... |
<SMILES>
Cc1c(C#N)c(N)n(C2CCC(=O)N(C)C2)c1C
<BRICS>
[MASK]
<ANSWER>
[9*]n1c(C)c(C)c(C#N)c1N [15*]C1CCC(=O)N(C)C1
|
<CANONICAL>
CCCOC(=O)c1ccc(-n2ccc(C(=O)[O-])c2C)cc1
<RANDOMIZED>
C(c1ccc(-n2ccc(C([O-])=O)c2C)cc1)(OCCC)=O
|
<CANONICAL>
CCC(C)C(O)CNC(=O)c1ccccc1-n1cccn1
<RANDOMIZED>
N(C(=O)c1c(-n2cccn2)cccc1)CC(C(CC)C)O
|
<SMILES>
C[NH+](C)CCCNc1cc[nH+]c(C(=O)Nc2cccc(Cl)c2)c1
<BRICS>
[MASK]
<ANSWER>
[14*]c1cc([16*])cc[nH+]1 [5*][NH+](C)C [4*]CCC[4*] [16*]c1cccc(Cl)c1 [5*]N[5*] [1*]C([6*])=O
|
<SMILES>
CNS(=O)(=O)CCNC1COc2cc(O)ccc21
<BRICS>
[MASK]
<ANSWER>
[5*]NC [5*]NC1COc2cc(O)ccc21 [4*]CCS([12*])(=O)=O
|
<SMILES>
CC(CO)CC(C(=O)OC(C)C)C(=O)OC(C)C
<RANDOM_SMILES>
CC(OC(C(C(=O)OC(C)C)CC(C)CO)=O)C OCC(CC(C(OC(C)C)=O)C(=O)OC(C)C)C C(C(CC(C)CO)C(=O)OC(C)C)(OC(C)C)=O
<SELFIES>
[C][C][Branch1][Ring1][C][O][C][C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
<BRICS>
[3*]... |
<SMILES>
Cc1ccc(CCC(=O)NCCc2nn3cnnc3s2)cc1
<RANDOM_SMILES>
C(CNC(=O)CCc1ccc(C)cc1)c1sc2nncn2n1 Cc1ccc(CCC(=O)NCCc2sc3nncn3n2)cc1 c1(ccc(cc1)C)CCC(=O)NCCc1nn2cnnc2s1
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=N][N][C][=N][N][=C][Ring1][Branch1][S][Ring1][Branch2][C][=... |
<SMILES>
COCOc1cc(C2C(=O)OCC3C4NC(Cc5cc(C)c(OC)c(O)c54)C(C#N)N23)c(O)c(O)c1C
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1OCC2C3NC(Cc4ccccc43)CN2C1c1ccccc1
|
<CANONICAL>
CNc1ncnc(NCC(O)CC(C)(C)C)c1OC
<RANDOMIZED>
c1(OC)c(ncnc1NC)NCC(CC(C)(C)C)O
|
<SMILES>
CCCCCCCC1OC(CC)CC(CC2CC(CC(C)O)OC(CCCCCCCCCCOc3ccc(-c4ccc(C(=O)OC5CCCCC5)cc4)cc3)O2)O1
<BRICS>
[MASK]
<ANSWER>
[13*]C1CC([13*])OC([13*])O1 [8*]CC(C)O [8*]CCCCCCC [16*]c1ccc([16*])cc1 [3*]O[3*] [8*]C[8*] [15*]C1CCCCC1 [4*]CCCCCCCCCC[8*] [8*]CC [1*]C([6*])=O
|
<SMILES>
CCOc1ccc(-c2c(C)sc3ncn(CCN4C(=O)c5ccccc5C4=O)c(=O)c23)cc1
<RANDOM_SMILES>
c12c(=O)n(cnc2sc(c1-c1ccc(OCC)cc1)C)CCN1C(=O)c2ccccc2C1=O c1c(OCC)ccc(-c2c3c(n(cnc3sc2C)CCN2C(=O)c3c(C2=O)cccc3)=O)c1 O(c1ccc(-c2c3c(ncn(c3=O)CCN3C(c4ccccc4C3=O)=O)sc2C)cc1)CC
<SELFIES>
[C][C][O][C][=C][C][=C][Branch2][Ring2][N][C][=C... |
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