text stringlengths 37 3.91k |
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<SMILES>
COC(=O)c1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)ccc1Cl
<BRICS>
[MASK]
<ANSWER>
[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1 [4*]C[8*] [16*]c1ccccc1 [5*]N([5*])[5*] [1*]C([6*])=O [3*]OC
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<CANONICAL>
C=CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NC(C)(C)C)c1cccc(C)c1C
<RANDOMIZED>
CC(C)C(C(=O)N(CC=C)C(C(NC(C)(C)C)=O)c1cccc(c1C)C)NC(=O)OC(C)(C)C
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<SMILES>
Cc1cccc(C2C(=C([O-])c3ccc4c(c3)CCCC4)C(=O)C(=O)N2c2nc3c(F)cc(F)cc3s2)c1
<RANDOM_SMILES>
C1CCc2cc(C([O-])=C3C(N(C(=O)C3=O)c3sc4c(n3)c(F)cc(c4)F)c3cc(ccc3)C)ccc2C1 Cc1cc(ccc1)C1C(=C([O-])c2cc3CCCCc3cc2)C(=O)C(=O)N1c1nc2c(cc(cc2s1)F)F c1(N2C(C(C(=O)C2=O)=C([O-])c2cc3CCCCc3cc2)c2cc(ccc2)C)nc2c(F)cc(F)cc2s1
<SEL... |
<SMILES>
COc1ccccc1NC(=O)COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [16*]c1ccc([16*])c([16*])c1 [3*]O[3*] [5*]N[5*] [15*]C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 [3*]OC [1*]C(=O)C[4*]
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<SMILES>
Cc1csc(C(O)c2cncc3ccccc23)c1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
c1csc(Cc2cncc3ccccc23)c1
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<SMILES>
CCc1cccc2c(CC[NH+]=C(N)N(C)C3CC3)c[nH]c12
<SCAFFOLD>
[MASK]
<ANSWER>
C(NC1CC1)=[NH+]CCc1c[nH]c2ccccc12
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<CANONICAL>
CCCCC(=O)CC1c2cc(OC)ccc2CCN1c1ccccc1
<RANDOMIZED>
C(=O)(CC1N(c2ccccc2)CCc2c1cc(cc2)OC)CCCC
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<CANONICAL>
O=C(c1nc(Cl)ccc1Cl)N1CCCSCC1
<RANDOMIZED>
C1SCCN(CC1)C(c1nc(Cl)ccc1Cl)=O
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<SMILES>
O=C(Cc1ccccc1Cl)NCC(c1ccccc1)[NH+]1CCOCC1
<RANDOM_SMILES>
c1c(Cl)c(CC(=O)NCC(c2ccccc2)[NH+]2CCOCC2)ccc1 c1cccc(c1)C(CNC(=O)Cc1c(cccc1)Cl)[NH+]1CCOCC1 c1(ccccc1)C([NH+]1CCOCC1)CNC(Cc1ccccc1Cl)=O
<SELFIES>
[O][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][Branch1][=Branch2][C][=C][C][=... |
<SMILES>
O=C1OCC(c2ccccc2)N1CCCBr
<RANDOM_SMILES>
N1(CCCBr)C(c2ccccc2)COC1=O C(CBr)CN1C(OCC1c1ccccc1)=O c1c(cccc1)C1N(C(OC1)=O)CCCBr
<SELFIES>
[O][=C][O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][C][Br]
<BRICS>
[10*]N1C(=O)OCC1[13*] [16*]c1ccccc1 [8*]CCCBr
<SCAFFOLD>
O=C1NC(... |
<SMILES>
CCC(=O)CCCCCCC[NH+](CCCCCCCC(=O)OC)Cc1ccccc1
<BRICS>
[MASK]
<ANSWER>
[4*]CCCCCCCC(=O)CC [1*]C(=O)CCCCCCC[4*] [5*][NH+]([5*])[5*] [4*]C[8*] [16*]c1ccccc1 [3*]OC
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<SMILES>
Cc1ccc(Cl)c(C(N)=[NH+]O)n1
<BRICS>
[MASK]
<ANSWER>
Cc1ccc(Cl)c(C(N)=[NH+]O)n1
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<SMILES>
C[Si](C)(C)CCOCn1cc(C#Cc2cccc(Br)c2)cn1
<RANDOM_SMILES>
C(OCC[Si](C)(C)C)n1ncc(c1)C#Cc1cccc(Br)c1 C[Si](CCOCn1ncc(c1)C#Cc1cccc(c1)Br)(C)C n1(cc(cn1)C#Cc1cccc(Br)c1)COCC[Si](C)(C)C
<SELFIES>
[C][Si][Branch1][C][C][Branch1][C][C][C][C][O][C][N][C][=C][Branch1][=C][C][#C][C][=C][C][=C][C][Branch1][C][Br][=C][R... |
<SMILES>
Cc1ccccc1NC(=O)c1cnc(-c2cccs2)nc1N
<RANDOM_SMILES>
O=C(c1cnc(-c2sccc2)nc1N)Nc1ccccc1C N(c1c(C)cccc1)C(=O)c1c(nc(nc1)-c1sccc1)N s1cccc1-c1ncc(C(Nc2c(C)cccc2)=O)c(n1)N
<SELFIES>
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N]... |
<SMILES>
CC(C)C(OC(=O)n1c2ccccc2c2ccccc21)C(=O)NC(CC(=O)N1CC[NH+](C)CC1)C(=O)CF
<RANDOM_SMILES>
O=C(NC(C(=O)CF)CC(=O)N1CC[NH+](CC1)C)C(C(C)C)OC(n1c2c(cccc2)c2c1cccc2)=O c1c2c(ccc1)n(C(OC(C(=O)NC(C(CF)=O)CC(N1CC[NH+](CC1)C)=O)C(C)C)=O)c1ccccc12 c1cc2c(cc1)c1c(n2C(=O)OC(C(NC(CC(N2CC[NH+](C)CC2)=O)C(CF)=O)=O)C(C)C)cccc1... |
<SMILES>
COc1ccc(N(CC(=O)Nc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1OC
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])c([16*])c1 [5*]N[5*] [16*]c1c(Cl)cccc1Cl [5*]N([5*])[5*] [3*]OC [1*]C(=O)C[4*] [12*]S(C)(=O)=O
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<SMILES>
O=C(CCc1ccccc1)NC(CCc1ccccc1)C(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[4*]C(CC[8*])C(=O)[O-] [5*]N[5*] [1*]C(=O)CC[8*] [16*]c1ccccc1
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<SMILES>
Cc1ccc(C)c(-c2cccc(CC(C)C(=O)[O-])c2)c1
<BRICS>
[MASK]
<ANSWER>
[8*]CC(C)C(=O)[O-] [16*]c1cccc([16*])c1 [16*]c1cc(C)ccc1C
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<SMILES>
OC(c1cc2cccc(F)c2o1)c1ncc(Cl)cc1Cl
<BRICS>
[MASK]
<ANSWER>
[8*]C([8*])O [14*]c1ncc(Cl)cc1Cl [14*]c1cc2cccc(F)c2o1
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<SMILES>
[NH3+]CC(F)(c1cccc(C2CCC2)c1)C1CC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc(CC2CC2)cc(C2CCC2)c1
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<SMILES>
COc1ccccc1NC(=O)COC(=O)c1ccc2ncoc2c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [3*]O[3*] [5*]N[5*] [16*]c1ccc2ncoc2c1 [1*]C([6*])=O [3*]OC [1*]C(=O)C[4*]
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<SMILES>
CCCCCCCCC1CCC(C2CC=C(CCc3ccc(F)c(F)c3)CC2)CC1
<RANDOM_SMILES>
c1cc(F)c(cc1CCC1=CCC(CC1)C1CCC(CCCCCCCC)CC1)F C(CC)CCCCCC1CCC(CC1)C1CC=C(CC1)CCc1cc(F)c(cc1)F c1c(F)c(F)cc(CCC2=CCC(C3CCC(CCCCCCCC)CC3)CC2)c1
<SELFIES>
[C][C][C][C][C][C][C][C][C][C][C][C][Branch2][Ring1][O][C][C][C][=C][Branch1][P][C][C][C][=C][... |
<SMILES>
O=C(NC1CCCc2sc(Cl)cc21)c1coc2c1C(=O)CCC2
<RANDOM_SMILES>
c1(C(NC2CCCc3sc(Cl)cc23)=O)coc2CCCC(=O)c21 c12c(CCCC2=O)occ1C(=O)NC1c2c(sc(Cl)c2)CCC1 O=C1c2c(coc2CCC1)C(NC1CCCc2sc(Cl)cc12)=O
<SELFIES>
[O][=C][Branch2][Ring1][C][N][C][C][C][C][C][S][C][Branch1][C][Cl][=C][C][=Ring1][=Branch1][Ring1][#Branch2][C][=C... |
<SMILES>
CCCNc1ncc([N+](=O)[O-])cc1C(=O)NCCCOC
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccncc1
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<SMILES>
Cc1cc(-c2cccnc2)nc2c(C(=O)[O-])ccn12
<RANDOM_SMILES>
c1(n2c(nc(c1)-c1cnccc1)c(cc2)C([O-])=O)C n1cccc(c1)-c1nc2c(ccn2c(c1)C)C([O-])=O c1(C)cc(nc2n1ccc2C(=O)[O-])-c1cnccc1
<SELFIES>
[C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C]... |
<CANONICAL>
CC(NC(=O)C[NH+]1CCOCC1C(N)=O)c1cccs1
<RANDOMIZED>
C(C1COCC[NH+]1CC(NC(c1cccs1)C)=O)(=O)N
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<SMILES>
CN(CCC[NH3+])S(=O)(=O)NC1(C)CC1
<RANDOM_SMILES>
O=S(NC1(C)CC1)(=O)N(C)CCC[NH3+] CC1(NS(=O)(=O)N(CCC[NH3+])C)CC1 C(CC[NH3+])N(C)S(NC1(C)CC1)(=O)=O
<SELFIES>
[C][N][Branch1][Branch1][C][C][C][NH3+1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Ring1][Ring2]
<BRICS>
[4*]C1(C)CC1 [4*]CCC[NH3... |
<SMILES>
O=C(Nc1ccc(-c2ccn[nH]2)cc1)N1CCCCC1c1cn[nH]c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccc(-c2ccn[nH]2)cc1)N1CCCCC1c1cn[nH]c1
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<CANONICAL>
CCCN(CC(=O)OCC)C(=O)c1ccc(CO)cc1
<RANDOMIZED>
O=C(CN(CCC)C(c1ccc(CO)cc1)=O)OCC
|
<SMILES>
CCc1cc(=O)oc2cc(OCC(=O)c3ccc(Cl)c(Cl)c3)c(Cl)cc12
<BRICS>
[MASK]
<ANSWER>
[4*]CC([6*])=O [3*]O[3*] [16*]c1ccc(Cl)c(Cl)c1 [8*]CC [16*]c1cc2oc(=O)cc([16*])c2cc1Cl
|
<CANONICAL>
CCOc1ccccc1NC(=O)C(C#N)=Cc1ccc(O)cc1
<RANDOMIZED>
C(C(=O)Nc1c(cccc1)OCC)(C#N)=Cc1ccc(O)cc1
|
<SMILES>
CC(C)Cc1nnc(NC(=O)Cc2cc3c(cc2Br)OCCO3)s1
<RANDOM_SMILES>
C(c1nnc(NC(=O)Cc2cc3OCCOc3cc2Br)s1)C(C)C s1c(CC(C)C)nnc1NC(=O)Cc1cc2c(OCCO2)cc1Br O1c2c(cc(c(Br)c2)CC(=O)Nc2nnc(CC(C)C)s2)OCC1
<SELFIES>
[C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=... |
<SMILES>
COC1(C)CCC[NH+](C2CCCC(=O)C2)C1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CCCC([NH+]2CCCCC2)C1
|
<CANONICAL>
COc1cc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc(I)c1OCc1ccc(I)cc1
<RANDOMIZED>
c1c(ccc(c1)I)COc1c(cc(cc1OC)C=C1C(=O)N(C(=O)S1)CC(=O)N1CCCCCC1)I
|
<SMILES>
CCOc1ccc(C(=O)N2CC(N3C(=O)CNC3=O)C2)cc1
<RANDOM_SMILES>
N1C(=O)N(C(=O)C1)C1CN(C1)C(c1ccc(OCC)cc1)=O O=C(N1CC(N2C(=O)CNC2=O)C1)c1ccc(OCC)cc1 c1c(ccc(c1)C(N1CC(N2C(=O)CNC2=O)C1)=O)OCC
<SELFIES>
[C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][N][N][C][=Branch1][C][=O][C][... |
<SMILES>
O=C([O-])C1CCN(c2ccccn2)C(c2cccc(F)c2F)C1
<RANDOM_SMILES>
c1cc(c(F)c(C2CC(CCN2c2ccccn2)C([O-])=O)c1)F c1cc(F)c(c(c1)C1CC(CCN1c1ccccn1)C(=O)[O-])F C1(C(=O)[O-])CCN(C(C1)c1cccc(c1F)F)c1ccccn1
<SELFIES>
[O][=C][Branch1][C][O-1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][=N... |
<SMILES>
COc1ccc(-n2c(C)ccc2C=C2SC(Nc3cccc(Cl)c3C)=[NH+]C2=O)cc1
<RANDOM_SMILES>
c1(c(C)c(ccc1)Cl)NC1=[NH+]C(=O)C(S1)=Cc1ccc(n1-c1ccc(OC)cc1)C C(=C1C([NH+]=C(Nc2cccc(Cl)c2C)S1)=O)c1n(-c2ccc(OC)cc2)c(cc1)C c1cc(C)n(-c2ccc(cc2)OC)c1C=C1SC(Nc2c(C)c(Cl)ccc2)=[NH+]C1=O
<SELFIES>
[C][O][C][=C][C][=C][Branch2][Ring2][Ring1... |
<CANONICAL>
CCC(C)[NH+](C)CCn1cncc1C=O
<RANDOMIZED>
n1cn(c(C=O)c1)CC[NH+](C)C(C)CC
|
<SMILES>
CCNC(NCCCCC[NH+]1CCCCC1)=[NH+]CC(C)(C)SC
<BRICS>
[MASK]
<ANSWER>
[11*]SC [4*]CC [4*]C(C)(C)C[NH+]=C(N[5*])N[5*] [5*][NH+]1CCCCC1 [4*]CCCCC[4*]
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<SMILES>
COc1ccc(NC(=O)CCc2nc3ccccc3n2-c2ccccc2)cc1N1CCCC1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCc1nc2ccccc2n1-c1ccccc1)Nc1cccc(N2CCCC2=O)c1
|
<SMILES>
CCOC(=O)N1CCCC12CC=C(OS(=O)(=O)C(F)(F)F)CC2
<RANDOM_SMILES>
C1(OS(=O)(C(F)(F)F)=O)CCC2(N(C(=O)OCC)CCC2)CC=1 C(=O)(OCC)N1CCCC21CC=C(CC2)OS(C(F)(F)F)(=O)=O CCOC(=O)N1CCCC12CCC(OS(=O)(C(F)(F)F)=O)=CC2
<SELFIES>
[C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][=C][Branch1][P][O][S][=Branch1][C... |
<SMILES>
Nc1c(F)cccc1NCC1CCCC1CO
<RANDOM_SMILES>
Fc1c(N)c(NCC2CCCC2CO)ccc1 C1(CCCC1CNc1c(c(F)ccc1)N)CO C(O)C1CCCC1CNc1cccc(F)c1N
<SELFIES>
[N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][C][C][C][C][C][Ring1][Branch1][C][O]
<BRICS>
[8*]CO [15*]C1CCCC1[15*] [5*]N[5*] [16*]c1cccc(F)c1N [4*]C[8*]
<SCAF... |
<SMILES>
CC(=O)c1cccc(S(=O)(=O)N2CCc3c([nH]c(=O)c4ccccc34)C2)c1
<RANDOM_SMILES>
c1(cccc(S(N2CCc3c4ccccc4c([nH]c3C2)=O)(=O)=O)c1)C(C)=O N1(Cc2[nH]c(=O)c3c(c2CC1)cccc3)S(=O)(c1cccc(C(=O)C)c1)=O C1N(Cc2c(C1)c1ccccc1c([nH]2)=O)S(=O)(=O)c1cccc(c1)C(=O)C
<SELFIES>
[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][P... |
<SMILES>
N#Cc1ccc(N2CCCC3(CCOCC3)C2)c(F)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(C#N)cc1F [5*]N1CCCC2(CCOCC2)C1
|
<SMILES>
O=C(CBr)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
<RANDOM_SMILES>
[N+](=O)([O-])c1cc(C(CBr)=O)cc([N+](=O)[O-])c1 c1(cc(cc(c1)[N+]([O-])=O)C(CBr)=O)[N+](=O)[O-] O=[N+]([O-])c1cc([N+]([O-])=O)cc(c1)C(CBr)=O
<SELFIES>
[O][=C][Branch1][Ring1][C][Br][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Bran... |
<SMILES>
CCCCCCCC[NH+](CCCCCCCC)CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3cccc(CNC(=O)C(Cl)(Cl)Cl)c3)cc2)O1
<RANDOM_SMILES>
C1C(C[NH+](CCCCCCCC)CCCCCCCC)OC(c2ccc(-c3cc(ccc3)CNC(=O)C(Cl)(Cl)Cl)cc2)OC1c1ccc(CO)cc1 C(CCCCCCC)[NH+](CC1OC(OC(C1)c1ccc(cc1)CO)c1ccc(cc1)-c1cccc(CNC(C(Cl)(Cl)Cl)=O)c1)CCCCCCCC CCCCCCCC[NH+](CC1OC(OC(c2cc... |
<SMILES>
N#Cc1ccc(F)cc1C1CC1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [16*]c1cc(F)ccc1C#N
|
<CANONICAL>
CC1=NC(=Cc2[nH]c(C)cc2C)C(C)=C1CC1=C(C)C(=Cc2[nH]c(C)cc2C)N=C1C
<RANDOMIZED>
Cc1[nH]c(C=C2N=C(C(=C2C)CC2C(=NC(=Cc3c(C)cc([nH]3)C)C=2C)C)C)c(c1)C
|
<SMILES>
CCSC1=C2C=CC=CC2C(CC2CO2)C2=CC(=O)C=CC2=C1
<RANDOM_SMILES>
C12=C(C=C3C=CC(=O)C=C3C(C1C=CC=C2)CC1OC1)SCC C1=CC2=C(SCC)C=C3C=CC(=O)C=C3C(CC3CO3)C2C=C1 O1CC1CC1C2C(=CC(=C3C=CC=CC31)SCC)C=CC(=O)C=2
<SELFIES>
[C][C][S][C][=C][C][=C][C][=C][C][Ring1][=Branch1][C][Branch1][#Branch1][C][C][C][O][Ring1][Ring1][C][=C... |
<SMILES>
CCC1CCCN(c2cc(C)c(F)cc2C(C)[NH3+])C1
<RANDOM_SMILES>
C([NH3+])(c1cc(F)c(C)cc1N1CCCC(C1)CC)C C1C(CCCN1c1c(C([NH3+])C)cc(F)c(C)c1)CC C(C)C1CN(c2cc(c(cc2C([NH3+])C)F)C)CCC1
<SELFIES>
[C][C][C][C][C][C][N][Branch2][Ring1][Ring2][C][=C][C][Branch1][C][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][C][Branch1][C][C... |
<SMILES>
NNC(=O)c1ccc(C[NH+]2CCn3ccnc3C2)o1
<SCAFFOLD>
[MASK]
<ANSWER>
c1coc(C[NH+]2CCn3ccnc3C2)c1
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<CANONICAL>
CN(CC[NH+]1CCOCC1)C(=O)CS(=O)(=O)C1CCCC1
<RANDOMIZED>
C1CC(S(CC(=O)N(C)CC[NH+]2CCOCC2)(=O)=O)CC1
|
<CANONICAL>
Cc1ccc(C(C)Nc2cc(OC(C)C)ncn2)cc1F
<RANDOMIZED>
c1(NC(c2ccc(c(c2)F)C)C)ncnc(OC(C)C)c1
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<SMILES>
C[NH2+]CC(CCOC)Cc1ccccc1OC
<BRICS>
[MASK]
<ANSWER>
[4*]CCC(C[4*])C[8*] [5*][NH2+]C [3*]OC [16*]c1ccccc1[16*]
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<SMILES>
CC(C)CC(CC(=O)NC(CC(=O)NCC(C)C(=O)NC(CC(=O)OCc1ccccc1)CC(C)C)C(C)C)NC(=O)C(C)CNC(=O)CC(NC(=O)OC(C)(C)C)C(C)C
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [5*]N[5*] [1*]C(=O)C(C)C[4*] [4*]C[8*] [16*]c1ccccc1 [1*]C(=O)CC([4*])C(C)C [1*]C([1*])=O [4*]C(C)(C)C [1*]C(=O)CC([4*])CC(C)C
|
<SMILES>
CC([NH2+]CCC(=O)OC(C)(C)C)C(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [4*]C(C)C(=O)[O-] [1*]C(=O)CC[4*] [5*][NH2+][5*] [4*]C(C)(C)C
|
<CANONICAL>
COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)[O-])c(F)c4)n2)S(=O)(=O)CCC3)cc1
<RANDOMIZED>
Fc1cc(ccc1CC([O-])=O)Nc1nc(nc2c1S(=O)(=O)CCC2)-c1ccc(cc1)OC
|
<CANONICAL>
CCCCc1ccn(C2CCC(C)(CO)O2)c(=O)n1
<RANDOMIZED>
C(C1(C)OC(CC1)n1c(nc(CCCC)cc1)=O)O
|
<CANONICAL>
COc1cc(C(C)Nc2ncnc3scc(-c4ccccc4)c23)ccc1OCCO
<RANDOMIZED>
c1cc(c(cc1C(Nc1ncnc2scc(c21)-c1ccccc1)C)OC)OCCO
|
<SMILES>
C[NH2+]CCCC(CCC(F)(F)C(F)(F)F)SC(CCC[NH2+]C)CCC(F)(F)C(F)(F)F
<BRICS>
[MASK]
<ANSWER>
[11*]S[11*] [5*][NH2+]C [4*]CCCC([4*])CCC(F)(F)C(F)(F)F
|
<CANONICAL>
CCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccc(OC)cc3)c3ccc(OC)cc32)S1
<RANDOMIZED>
C1(=S)C(C)(N(c2ccc(OC)cc2C1=C1SC(C(OCC)=O)=C(S1)C(OCC)=O)C(=O)c1ccc(cc1)OC)C
|
<SMILES>
Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2ccccc2C(=O)[O-])cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [12*]S(=O)(=O)c1ccc(C)cc1 [5*]N[5*] [4*]C[8*] [6*]C(=O)[O-]
|
<SMILES>
CCSc1nc(NCC(C)C)c2cnn(CCNC(=O)Cc3cccs3)c2n1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cc1cccs1)NCCn1ncc2cncnc21
|
<CANONICAL>
O=C(NCCC1=CCCCC1)C(=Cc1ccc(C(=O)NO)cc1)COc1cccc2ccccc12
<RANDOMIZED>
c1ccc(OCC(=Cc2ccc(C(NO)=O)cc2)C(=O)NCCC2=CCCCC2)c2c1cccc2
|
<SMILES>
CCCC[Si](C)(C)O[Si](C)(C)CCCc1ccccc1OC(C)=O
<BRICS>
[MASK]
<ANSWER>
[8*]CCC[Si](C)(C)O[Si](C)(C)CCCC [1*]C(C)=O [3*]O[3*] [16*]c1ccccc1[16*]
|
<SMILES>
CC1c2ccccc2S(=O)C(c2ccccc2OCCOCCBr)(C(C)C)N1[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
O=S1c2ccccc2CNC1c1ccccc1
|
<SMILES>
COCCCNC(=O)CN(C)S(=O)(=O)c1ccccc1Br
<RANDOM_SMILES>
CN(S(=O)(=O)c1c(Br)cccc1)CC(NCCCOC)=O c1(S(N(C)CC(NCCCOC)=O)(=O)=O)c(cccc1)Br C(CN(S(=O)(=O)c1ccccc1Br)C)(NCCCOC)=O
<SELFIES>
[C][O][C][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Bran... |
<SMILES>
O=C1C=C([NH+]2CCN(Cc3ccccc3)CC2)C(=O)c2cc3ccccc3cc21
<RANDOM_SMILES>
C1C[NH+](CCN1Cc1ccccc1)C1C(=O)c2c(C(C=1)=O)cc1c(cccc1)c2 c1cccc(c1)CN1CC[NH+](CC1)C1C(c2c(cc3ccccc3c2)C(C=1)=O)=O C1CN(CC[NH+]1C1C(c2cc3c(cc2C(=O)C=1)cccc3)=O)Cc1ccccc1
<SELFIES>
[O][=C][C][=C][Branch2][Ring1][Ring2][NH1+1][C][C][N][Branch... |
<SMILES>
Cc1cc(C)c(Nc2nccc(C(=O)Nc3ccccc3OC(C)C)n2)c(C)c1
<RANDOM_SMILES>
c1ccc(c(c1)OC(C)C)NC(c1ccnc(Nc2c(C)cc(cc2C)C)n1)=O O(c1c(NC(c2nc(Nc3c(C)cc(C)cc3C)ncc2)=O)cccc1)C(C)C n1c(nccc1C(=O)Nc1c(cccc1)OC(C)C)Nc1c(cc(cc1C)C)C
<SELFIES>
[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][P][N][C][=N][C][=C][C][Branch2][R... |
<SMILES>
CC(c1ccc(Cl)cc1)N(C)c1cccc(C(=O)[O-])c1N
<RANDOM_SMILES>
Nc1c(N(C(C)c2ccc(Cl)cc2)C)cccc1C(=O)[O-] c1(N)c(C(=O)[O-])cccc1N(C(c1ccc(cc1)Cl)C)C c1cc(N(C(C)c2ccc(Cl)cc2)C)c(c(C(=O)[O-])c1)N
<SELFIES>
[C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=C][C][=C][C][Bran... |
<SMILES>
CCCNC(CC(F)(F)F)c1ccc2c(c1)OCCO2
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [4*]CCC [4*]C([8*])CC(F)(F)F [16*]c1ccc2c(c1)OCCO2
|
<SMILES>
O=C(Cc1csc(-c2ccco2)n1)Nc1nc(-c2cc3ccccc3o2)cs1
<RANDOM_SMILES>
c1cc2c(cc1)cc(-c1csc(NC(Cc3nc(sc3)-c3occc3)=O)n1)o2 C(C(=O)Nc1nc(-c2cc3ccccc3o2)cs1)c1csc(n1)-c1occc1 s1c(-c2occc2)nc(CC(=O)Nc2nc(cs2)-c2cc3c(o2)cccc3)c1
<SELFIES>
[O][=C][Branch2][Ring1][C][C][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][O][Ri... |
<SMILES>
COCCCN1C(=O)C(Nc2ccc(Cl)cc2C)=C(c2ccc([N+](=O)[O-])cc2)C1=O
<BRICS>
[MASK]
<ANSWER>
[4*]CCC[8*] [16*]c1ccc(Cl)cc1C [5*]NC1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N([10*])C1=O [3*]OC
|
<SMILES>
CCOC(=O)COC1CCC(C=C(C)C2OC(=O)C34CCCCN3C(=O)C(=O)C3(O)OC(C(OC)CC(C)CC(C)CC(=CC=N4)C(=O)CC(O)C2C)C(OC)CC3C)CC1
<RANDOM_SMILES>
OC1CC(=O)C2CC(C)CC(CC(OC)C3OC(C(CC3OC)C)(O)C(C(N3CCCCC3(N=CC=2)C(=O)OC(C(=CC2CCC(CC2)OCC(=O)OCC)C)C1C)=O)=O)C C1C=NC23N(CCCC2)C(=O)C(C2(O)C(C)CC(OC)C(O2)C(OC)CC(C)CC(C)CC=1C(=O)CC(O)C... |
<SMILES>
Cn1nc(C(=O)NC(CCO)c2ccccc2)c2c1C(=Cc1cccc(F)c1)CCCC2
<RANDOM_SMILES>
C(CO)C(c1ccccc1)NC(=O)c1nn(C)c2C(=Cc3cc(ccc3)F)CCCCc12 c1c(F)cc(cc1)C=C1CCCCc2c1n(nc2C(NC(CCO)c1ccccc1)=O)C C1CCC(c2n(nc(C(=O)NC(CCO)c3ccccc3)c2C1)C)=Cc1cccc(c1)F
<SELFIES>
[C][N][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Bra... |
<SMILES>
Cc1nn(C)c(CCC(=O)[O-])c1-c1cccs1
<BRICS>
[MASK]
<ANSWER>
[8*]CCC(=O)[O-] [14*]c1cccs1 [14*]c1c([16*])c(C)nn1C
|
<SMILES>
CCC(C[NH3+])C(=O)C1=CCCCCC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1=CCCCCC1
|
<SMILES>
O=c1oc2ccccc2c2c1C(c1ccccc1)C(c1ccc(Cl)cc1)C2
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(Cl)cc1 [15*]C1Cc2c(c(=O)oc3ccccc23)C1c1ccccc1
|
<SMILES>
CC1CCCN(c2cc(C(=O)NCC3COCCO3)ccn2)C1
<RANDOM_SMILES>
O1C(COCC1)CNC(c1cc(N2CC(C)CCC2)ncc1)=O C(NC(c1cc(N2CC(C)CCC2)ncc1)=O)C1COCCO1 c1nc(N2CC(C)CCC2)cc(C(NCC2OCCOC2)=O)c1
<SELFIES>
[C][C][C][C][C][N][Branch2][Ring1][=Branch2][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][O][C][C][O][Ring1][=Branch1]... |
<SMILES>
CCCNc1nc(C2CCOC2)nc(C(C)(C)C)c1Br
<RANDOM_SMILES>
n1c(c(c(NCCC)nc1C1CCOC1)Br)C(C)(C)C c1(Br)c(C(C)(C)C)nc(C2CCOC2)nc1NCCC C1COCC1c1nc(c(c(C(C)(C)C)n1)Br)NCCC
<SELFIES>
[C][C][C][N][C][=N][C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ri... |
<SMILES>
CC(C)n1ncc2cc(C(=O)N3CCCC(C(F)(F)F)C3)cnc21
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCCC([15*])C1 [1*]C([6*])=O [8*]C(F)(F)F [8*]C(C)C [9*]n1ncc2cc([16*])cnc21
|
<SMILES>
CN(C)C(=O)c1ccc(CC2CC[NH2+]CC2)cc1
<RANDOM_SMILES>
C1CC(CC[NH2+]1)Cc1ccc(C(=O)N(C)C)cc1 N(C(=O)c1ccc(cc1)CC1CC[NH2+]CC1)(C)C c1c(ccc(c1)C(N(C)C)=O)CC1CC[NH2+]CC1
<SELFIES>
[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring1][=N]
... |
<SMILES>
N#Cc1ccnc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)c1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C[4*] [14*]c1cc(C#N)ccn1 [5*]N1CC[NH+]([5*])CC1 [5*]N1CCOCC1
|
<SMILES>
CCC1CCCCC1OCC(CS(N)(=O)=O)C(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCCCC1
|
<SMILES>
CC(C)C(=O)N(C)Cc1ccc(C(=O)N2CCC(C[NH3+])C2)cc1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C(C)C [5*]N1CCC([15*])C1 [16*]c1ccc([16*])cc1 [4*]C[8*] [5*]N([5*])C [8*]C[NH3+] [1*]C([6*])=O
|
<SMILES>
CCOC(=O)C=Nc1ccc(OC)cc1OC
<RANDOM_SMILES>
COc1cc(ccc1N=CC(OCC)=O)OC N(c1c(cc(OC)cc1)OC)=CC(OCC)=O c1c(c(ccc1OC)N=CC(=O)OCC)OC
<SELFIES>
[C][C][O][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C]
<BRICS>
[4*]CC [3*]O[3*] [1*]C(=O)C=Nc1ccc([16*])cc1[16*] [3*]OC
<SC... |
<SMILES>
O=C(CC1COCC[NH2+]1)Nc1ccc2nc[nH]c2c1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C[8*] [5*]N[5*] [16*]c1ccc2nc[nH]c2c1 [13*]C1COCC[NH2+]1
|
<SMILES>
O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccc(Cl)cn1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)NC(Cc1ccccc1)(c1ccccc1)c1ccccn1
|
<SMILES>
CCOc1ccccc1CCNC(=O)Nc1cccc(SC)c1
<RANDOM_SMILES>
C(=O)(Nc1cccc(SC)c1)NCCc1c(OCC)cccc1 O(CC)c1c(CCNC(=O)Nc2cccc(SC)c2)cccc1 C(=O)(NCCc1c(cccc1)OCC)Nc1cccc(c1)SC
<SELFIES>
[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][S][C][=C][Ring1][Branch2]... |
<SMILES>
CC(C)(Cc1ccccc1Cl)NC=O
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
COc1ccccc1N=Nc1c(-c2ccccc2)nc2c(C)cccn12
<BRICS>
[MASK]
<ANSWER>
[14*]c1nc2c(C)cccn2c1N=Nc1ccccc1[16*] [16*]c1ccccc1 [3*]OC
|
<SMILES>
CCCCCCCCC(CCCCCC)COc1ccc(C)cc1
<RANDOM_SMILES>
C(CCCCCCCC)(CCCCCC)COc1ccc(cc1)C C(CCC(CCCCCCCC)COc1ccc(cc1)C)CCC C(CCCCCC)(COc1ccc(cc1)C)CCCCCCCC
<SELFIES>
[C][C][C][C][C][C][C][C][C][Branch1][#Branch1][C][C][C][C][C][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
<BRICS>
[16*]c1ccc(C)cc1 [3... |
<CANONICAL>
Cc1ccc(-c2cc3c(s2)-c2sc(-c4ccc(-c5ccc(C(F)(F)F)cc5)c5nsnc45)cc2OC3(CCC(C)CCCC(C)C)CCC(C)CCCC(C)C)cc1
<RANDOMIZED>
Cc1ccc(cc1)-c1sc2c(c1)C(CCC(C)CCCC(C)C)(Oc1c-2sc(-c2c3c(c(-c4ccc(cc4)C(F)(F)F)cc2)nsn3)c1)CCC(CCCC(C)C)C
|
<CANONICAL>
CCCCCOc1c(OC)c(Br)cc(Br)c1OC
<RANDOMIZED>
c1(OCCCCC)c(OC)c(Br)cc(c1OC)Br
|
<SMILES>
CCc1cccc2nc(C(F)(F)F)n(C)c12
<BRICS>
[MASK]
<ANSWER>
[8*]CC [8*]C(F)(F)F [14*]c1nc2cccc([16*])c2n1C
|
<SMILES>
CCCOc1ccc(C(=O)NC2CCCCCC2O)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [3*]O[3*] [15*]C1CCCCCC1O [5*]N[5*] [4*]CCC [1*]C([6*])=O
|
<SMILES>
CCC(=O)NCC(=O)C(C)C(C)=O
<RANDOM_SMILES>
C(CNC(CC)=O)(=O)C(C)C(C)=O C(C(C)C(C)=O)(CNC(CC)=O)=O C(CC)(=O)NCC(=O)C(C)C(C)=O
<SELFIES>
[C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][Branch1][C][C][C][Branch1][C][C][=O]
<BRICS>
[5*]N[5*] [4*]CC(=O)C(C)C(C)=O [1*]C(=O)CC
<SCAFFOLD>
<TAGS>
|
<CANONICAL>
COc1ccc(OC)c(C2[NH2+]CC2(C)C)c1
<RANDOMIZED>
[NH2+]1C(c2c(ccc(OC)c2)OC)C(C)(C)C1
|
<CANONICAL>
CCC[NH2+]Cc1cnn(CCC)c1C
<RANDOMIZED>
c1(cnn(CCC)c1C)C[NH2+]CCC
|
<SMILES>
CCCCOc1cc2nc(N(C)C)nc(N3CC[NH2+]CC3)c2cc1OC
<BRICS>
[MASK]
<ANSWER>
[14*]c1nc([14*])c2cc([16*])c([16*])cc2n1 [3*]O[3*] [5*]N1CC[NH2+]CC1 [5*]N(C)C [4*]CCCC [3*]OC
|
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