text stringlengths 37 3.91k |
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<SMILES>
COC(=O)c1cn(-c2ccc(F)cc2F)nc1CCc1nn(-c2ccc(F)cc2F)cc1C(=O)OC
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-n2ccc(CCc3ccn(-c4ccccc4)n3)n2)cc1
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<CANONICAL>
CC(C)C1(C(C)(C)C)CCc2c(ccn2C2CCOCC2)C1
<RANDOMIZED>
CC(C1(Cc2ccn(C3CCOCC3)c2CC1)C(C)(C)C)C
|
<SMILES>
NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)c(Cl)c1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(NCc2ccco2)cc1
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<SMILES>
COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COc1cc([N+](=O)[O-])ccc1OC
<RANDOM_SMILES>
O=C(Nc1scc(-c2ccccc2Cl)c1C(OC)=O)COc1cc(ccc1OC)[N+](=O)[O-] O=C(c1c(scc1-c1c(cccc1)Cl)NC(=O)COc1cc(ccc1OC)[N+]([O-])=O)OC c1(c(Cl)cccc1)-c1csc(c1C(OC)=O)NC(COc1cc(ccc1OC)[N+]([O-])=O)=O
<SELFIES>
[C][O][C][=Branch1][C][=O][C][C][Bra... |
<SMILES>
COc1cc(CCC(=O)N(C)Cc2ccc(C(F)(F)F)cc2)cc(OC)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCc1ccccc1)NCc1ccccc1
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<CANONICAL>
COc1ccc(C=C2Oc3c(C[NH+]4CCN(Cc5ccc6c(c5)OCO6)CC4)c(O)cc(C)c3C2=O)c(OC)c1
<RANDOMIZED>
c1cc(OC)cc(c1C=C1Oc2c(C1=O)c(cc(c2C[NH+]1CCN(Cc2cc3OCOc3cc2)CC1)O)C)OC
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<SMILES>
CCN(CC)C(=O)COc1cc(OC)ccc1CC(C)[NH3+]
<RANDOM_SMILES>
C(c1c(OCC(=O)N(CC)CC)cc(cc1)OC)C(C)[NH3+] CC([NH3+])Cc1ccc(cc1OCC(N(CC)CC)=O)OC c1(OCC(=O)N(CC)CC)cc(ccc1CC(C)[NH3+])OC
<SELFIES>
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][C][B... |
<SMILES>
CC([NH3+])(CCC1CCCCC1)C(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCCCC1 [8*]CCC(C)([NH3+])C(=O)[O-]
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<SMILES>
CCCN1C(=O)SC(=Cc2cc(Br)ccc2OC)C1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1NC(=O)C(=Cc2ccccc2)S1
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<SMILES>
CC(=NOCc1c(Cl)cccc1Cl)c1cc(-c2ncc(C(F)(F)F)cc2Cl)no1
<SCAFFOLD>
[MASK]
<ANSWER>
C(=NOCc1ccccc1)c1cc(-c2ccccn2)no1
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<SMILES>
CCC1COCC[NH+]1CCC(O)c1ccccc1Br
<BRICS>
[MASK]
<ANSWER>
[8*]CC [4*]CCC([8*])O [16*]c1ccccc1Br [5*][NH+]1CCOCC1[13*]
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<SMILES>
O=C1CCCC2C3OC3CN12
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CCCC2C3OC3CN12
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<CANONICAL>
C=CCOc1ccccc1C[NH+]=C(N)NCC
<RANDOMIZED>
C(COc1ccccc1C[NH+]=C(NCC)N)=C
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<SMILES>
CC(C)c1nc(NS(C)(=O)=O)ccc1OC1CC1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [3*]O[3*] [5*]N[5*] [8*]C(C)C [14*]c1ccc([16*])c([14*])n1 [12*]S(C)(=O)=O
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<SMILES>
CC(Oc1c(-c2ccccc2Cl)oc2ccccc2c1=O)C(=O)[O-]
<RANDOM_SMILES>
c1c2c(oc(c(OC(C)C(=O)[O-])c2=O)-c2c(cccc2)Cl)ccc1 CC(Oc1c(c2ccccc2oc1-c1c(Cl)cccc1)=O)C([O-])=O c1c2c(ccc1)oc(-c1c(cccc1)Cl)c(c2=O)OC(C)C(=O)[O-]
<SELFIES>
[C][C][Branch2][Ring1][N][O][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]... |
<CANONICAL>
COc1cccc(-c2ccc(=O)n(C3COCC3Nc3ncc(F)cn3)n2)c1
<RANDOMIZED>
c1(cc(OC)ccc1)-c1ccc(=O)n(C2C(COC2)Nc2ncc(F)cn2)n1
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<SMILES>
CCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCC)cc3)s2)cc1
<RANDOM_SMILES>
C(CCOc1ccc(C#Cc2sc(cc2)C#Cc2ccc(cc2)OCCCCCC)cc1)CCC C(#Cc1ccc(s1)C#Cc1ccc(cc1)OCCCCCC)c1ccc(OCCCCCC)cc1 CCCCCCOc1ccc(C#Cc2sc(cc2)C#Cc2ccc(cc2)OCCCCCC)cc1
<SELFIES>
[C][C][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][P][C][#C][C][=C][C][=C][Br... |
<SMILES>
C[N+](C)(C)CCS(=S)CC[N+](C)(C)C
<BRICS>
[MASK]
<ANSWER>
[4*]CCS(=S)CC[4*] [5*][N+](C)(C)C
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<SMILES>
c1cn2nc(C3CCC3)cc2c(N2CCC3(CC[NH2+]C3)C2)n1
<BRICS>
[MASK]
<ANSWER>
[14*]c1cc2c([14*])nccn2n1 [5*]N1CCC2(CC[NH2+]C2)C1 [15*]C1CCC1
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<SMILES>
O=C(CN1CCCN(Cc2cccc(Cl)c2)S1(=O)=O)NC1CCCCC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CN1CCCN(Cc2ccccc2)S1(=O)=O)NC1CCCCC1
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<SMILES>
O=c1nc(C(F)(F)F)[nH]c2c1C[NH+](Cc1cccc(-c3cccs3)n1)CC2
<BRICS>
[MASK]
<ANSWER>
[8*]C(F)(F)F [4*]C[8*] [14*]c1cccs1 [5*][NH+]1CCc2[nH]c([14*])nc(=O)c2C1 [14*]c1cccc([14*])n1
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<SMILES>
Cc1ccc(NC2CCOc3ccccc32)cc1C
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(C)c(C)c1 [5*]NC1CCOc2ccccc21
|
<CANONICAL>
CCCC1CCN(c2cccc(C(=O)[O-])c2)CC1
<RANDOMIZED>
c1(cccc(C([O-])=O)c1)N1CCC(CC1)CCC
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<CANONICAL>
Cc1c(F)c(Br)c(Br)c(Br)c1Br
<RANDOMIZED>
c1(C)c(c(c(Br)c(c1Br)Br)Br)F
|
<CANONICAL>
O=C([O-])c1ccc2c(c1)[nH]c(=O)c(=O)n2CCCC1CC1
<RANDOMIZED>
C(CCC1CC1)n1c(c([nH]c2c1ccc(c2)C([O-])=O)=O)=O
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<CANONICAL>
CC[NH2+]CC(Cc1cccc(C)c1)C(C)(C)C
<RANDOMIZED>
c1c(cc(CC(C(C)(C)C)C[NH2+]CC)cc1)C
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<SMILES>
CCOc1cc2c(cc1C(=O)NCCNC(=O)OC(C)(C)C)C(=[NH2+])N(CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C2
<SCAFFOLD>
[MASK]
<ANSWER>
[NH2+]=C1c2ccccc2CN1CC(=O)c1ccccc1
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<SMILES>
CC1C=CCC(C(=O)[O-])C1C(=O)Nc1ccc(F)cc1F
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)C1CC=CCC1
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<SMILES>
C=CCN(CC=C)c1c(Cl)cccc1CO
<BRICS>
[MASK]
<ANSWER>
[8*]CO [4*]CC=C [16*]c1cccc(Cl)c1[16*] [5*]N([5*])[5*]
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<SMILES>
CC(=O)Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2CCC[NH+]2CCOCC2)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2ncn(CCC[NH+]3CCOCC3)c2-c2ccncn2)cc1
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<SMILES>
COC(=O)c1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc([N+](=O)[O-])c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1N1CCCCC1)c1ccccc1
|
<CANONICAL>
NNc1ccc(-c2c(-c3ccc(F)cc3F)nc3occn23)cn1
<RANDOMIZED>
N(N)c1ncc(cc1)-c1c(nc2occn21)-c1ccc(F)cc1F
|
<SMILES>
Cc1cc(C)cc(C(O)Cc2c(F)cccc2Cl)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CCc2ccccc2)cc1
|
<SMILES>
Cc1ccc(-c2cc(C(C)C[NH3+])cs2)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(C)cc1 [8*]C(C)C[NH3+] [14*]c1cc([16*])cs1
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<CANONICAL>
O=C(NCCS(=O)Cc1ccccc1)C1CCC[NH2+]1
<RANDOMIZED>
C(S(CCNC(=O)C1[NH2+]CCC1)=O)c1ccccc1
|
<SMILES>
CC(C)Oc1ccc(Nc2nc(NC3CCCCC3NC(=O)[O-])c(F)cc2C#N)cc1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)[O-] [16*]c1ccc([16*])cc1 [3*]O[3*] [15*]C1CCCCC1[15*] [4*]C(C)C [14*]c1nc([14*])c(C#N)cc1F [5*]N[5*]
|
<SMILES>
CC(=O)O[NH+]=C(N)c1ccc([N+](=O)[O-])o1
<RANDOM_SMILES>
c1cc(oc1C(=[NH+]OC(C)=O)N)[N+]([O-])=O O=C(O[NH+]=C(N)c1oc(cc1)[N+](=O)[O-])C o1c(ccc1[N+](=O)[O-])C(N)=[NH+]OC(=O)C
<SELFIES>
[C][C][=Branch1][C][=O][O][NH1+1][=C][Branch1][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Bra... |
<CANONICAL>
CC(C)CCOC(C)C(=O)NC(C)Cc1ccc(Br)cc1
<RANDOMIZED>
CC(C(NC(Cc1ccc(Br)cc1)C)=O)OCCC(C)C
|
<SMILES>
CCOc1ccc2ccccc2c1C=C1SC(=S)N(CCCC(=O)[O-])C1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1NC(=S)SC1=Cc1cccc2ccccc12
|
<SMILES>
Nc1c(S(=O)(=O)NCC2CC2)c2nccnc2n1C1CCCCC1
<RANDOM_SMILES>
C1CCC(CC1)n1c2c(c(S(=O)(NCC3CC3)=O)c1N)nccn2 C1CCCC(n2c3c(c(S(NCC4CC4)(=O)=O)c2N)nccn3)C1 Nc1n(C2CCCCC2)c2nccnc2c1S(=O)(NCC1CC1)=O
<SELFIES>
[N][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][=N][C][=C][N][=C]... |
<CANONICAL>
O=C1CCCc2cc(I)ccc2N1CCC1CC1
<RANDOMIZED>
C(CN1C(=O)CCCc2cc(I)ccc21)C1CC1
|
<SMILES>
CCc1ccc2c(C[NH+]3CCN(S(=O)(=O)c4cccc(Br)c4)CC3)cc(=O)oc2c1
<BRICS>
[MASK]
<ANSWER>
[12*]S(=O)(=O)c1cccc(Br)c1 [5*]N1CC[NH+]([5*])CC1 [4*]C[8*] [8*]CC [16*]c1ccc2c([16*])cc(=O)oc2c1
|
<CANONICAL>
O=C(C[NH+]1CCN(C2CC2)C(=O)C1)N1CCN(C(=O)c2cccs2)CC1
<RANDOMIZED>
C1CC1N1C(C[NH+](CC1)CC(N1CCN(CC1)C(=O)c1cccs1)=O)=O
|
<SMILES>
CC1CCN(S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)CC1
<RANDOM_SMILES>
c1c(ccc(c1)C1(C#N)CC1)NC(COc1ccc(cc1)S(N1CCC(C)CC1)(=O)=O)=O O=C(COc1ccc(cc1)S(=O)(N1CCC(C)CC1)=O)Nc1ccc(C2(C#N)CC2)cc1 C1CC1(C#N)c1ccc(cc1)NC(COc1ccc(S(=O)(=O)N2CCC(CC2)C)cc1)=O
<SELFIES>
[C][C][C][C][N][Branch2][Ring2][=C][S][=Bran... |
<CANONICAL>
CC(C)Cn1nnnc1SCC(=O)Nc1c(Br)cc([N+](=O)[O-])cc1Br
<RANDOMIZED>
c1c(c(c(cc1[N+](=O)[O-])Br)NC(=O)CSc1n(CC(C)C)nnn1)Br
|
<SMILES>
CCOC(=O)C(CCOc1c(F)cccc1F)[NH2+]C1CC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(OCCC[NH2+]C2CC2)cc1
|
<SMILES>
CCN(C(=O)COC(=O)COc1ccc(Cl)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COC(=O)COc1ccccc1)Nc1cn(Cc2ccccc2)c(=O)[nH]c1=O
|
<CANONICAL>
COc1cccc(C(CC(N)=O)N2Cc3ccccc3C2=O)c1OC
<RANDOMIZED>
c1cc2C(=O)N(Cc2cc1)C(c1cccc(c1OC)OC)CC(=O)N
|
<SMILES>
CC(C)c1nccc(N2CCN(c3cnccn3)C(C)C2)n1
<RANDOM_SMILES>
n1c(nc(cc1)N1CCN(C(C)C1)c1nccnc1)C(C)C n1ccnc(c1)N1CCN(CC1C)c1nc(C(C)C)ncc1 CC1N(CCN(c2ccnc(n2)C(C)C)C1)c1cnccn1
<SELFIES>
[C][C][Branch1][C][C][C][=N][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1... |
<SMILES>
COc1ccc(C(CCO)C(C)(C)[NH3+])c(Cl)c1OC
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
CC(C[NH3+])N(C)S(=O)(=O)CC1CCCCC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCCCC1
|
<CANONICAL>
NS(=O)(=O)c1ccc(CCC(=O)NCCNC(=O)c2ccco2)cc1
<RANDOMIZED>
c1(ccc(cc1)S(N)(=O)=O)CCC(=O)NCCNC(c1occc1)=O
|
<SMILES>
CC(=O)C(C#N)=CCC(C)C
<RANDOM_SMILES>
C(C(=CCC(C)C)C(C)=O)#N C(C)(C)CC=C(C(=O)C)C#N C(=C(C(C)=O)C#N)CC(C)C
<SELFIES>
[C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][C][C][Branch1][C][C][C]
<BRICS>
[7*]C(C#N)C(C)=O [7*]CCC(C)C
<SCAFFOLD>
<TAGS>
|
<CANONICAL>
CCC(C)NC(=O)c1ccccc1SC(F)(F)F
<RANDOMIZED>
c1(ccccc1C(=O)NC(CC)C)SC(F)(F)F
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<SMILES>
O=C(CNCC(F)(F)F)NC1CCOC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCOC1
|
<SMILES>
C[NH+](C)CCCCNC(=O)Nc1cc(F)ccc1C(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(F)cc1[16*] [5*][NH+](C)C [4*]CCCC[4*] [5*]N[5*] [1*]C([1*])=O [6*]C(=O)[O-]
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<SMILES>
CCC(C)(C(C)C)N(CC[NH2+]CCNC)CCN1CC[NH+](C(C)C)CC1
<BRICS>
[MASK]
<ANSWER>
[5*]NC [4*]C(C)(CC)C(C)C [5*]N1CC[NH+]([5*])CC1 [4*]C(C)C [4*]CC[4*] [5*][NH2+][5*] [5*]N([5*])[5*]
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<SMILES>
O=c1[nH][nH]cc1C=Nc1cc(Cl)cc(Cl)c1
<BRICS>
[MASK]
<ANSWER>
O=c1[nH][nH]cc1C=Nc1cc(Cl)cc(Cl)c1
|
<SMILES>
Cc1ccoc1C(C)[NH2+]C1CCCC(C)C1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCCC(C)C1 [4*]C([8*])C [14*]c1occc1C [5*][NH2+][5*]
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<SMILES>
C=CC(=O)N1CCN(C(=O)CN2CCNc3ccccc32)CC1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCNc2ccccc21 [1*]C(=O)C[4*] [5*]N1CCN([5*])CC1 [1*]C(=O)C=C
|
<CANONICAL>
CCc1[nH+]ccn1C1CCCN(C(=O)NC2CCN(C(C)=O)C2)C1
<RANDOMIZED>
C1N(C(NC2CN(C(C)=O)CC2)=O)CCCC1n1cc[nH+]c1CC
|
<SMILES>
Cn1c(-c2cc3ccccc3s2)nc2c(C#N)cccc21
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2sc(-c3nc4ccccc4[nH]3)cc2c1
|
<SMILES>
O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(C(=O)C2CCC2)CC1
<RANDOM_SMILES>
C1CC(C(N2CCN(CC2)C(c2cc3oc(=O)[nH]c3cc2)=O)=O)C1 C1C(C(N2CCN(C(=O)c3cc4c(cc3)[nH]c(=O)o4)CC2)=O)CC1 C(=O)(c1ccc2c(c1)oc(=O)[nH]2)N1CCN(C(=O)C2CCC2)CC1
<SELFIES>
[O][=C][Branch1][P][C][=C][C][=C][NH1][C][=Branch1][C][=O][O][C][Ring1][=Branch1][=C... |
<SMILES>
CCOc1cc(CN(C(=O)c2cccc(C#N)c2)C2CC2)ccc1OC(F)F
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [16*]c1ccc([16*])c([16*])c1 [4*]CC [3*]O[3*] [16*]c1cccc(C#N)c1 [4*]C[8*] [5*]N([5*])[5*] [1*]C([6*])=O [3*]OC(F)F
|
<SMILES>
Fc1ccc(C[NH+]2CCc3nc(-c4cccnc4)ncc3C2)cc1F
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C[NH+]2CCc3nc(-c4cccnc4)ncc3C2)cc1
|
<CANONICAL>
CCCCCCCCCCCCCCCCC[NH+]1C=CN(CCCCCCCCCCCCCC)C1CCCCCC
<RANDOMIZED>
C(CCC)CCCCCCCCCCN1C=C[NH+](CCCCCCCCCCCCCCCCC)C1CCCCCC
|
<CANONICAL>
CC1(C)C2CC1C(C)([Sn](C)(C)C)CC2=O
<RANDOMIZED>
C1(C2CC1[C](CC2=O)([Sn]([CH3])([CH3])[CH3])C)(C)C
|
<SMILES>
COc1ccc(-c2ccc(C=C(S)C(=O)NC3CC4CCC3C4)o2)cc1OCC(=O)NC(CC(C)C)C(=O)[O-]
<RANDOM_SMILES>
c1c(c(cc(c1)-c1oc(cc1)C=C(S)C(NC1CC2CC1CC2)=O)OCC(=O)NC(CC(C)C)C(=O)[O-])OC c1c(ccc(OC)c1OCC(=O)NC(C([O-])=O)CC(C)C)-c1oc(C=C(C(NC2CC3CCC2C3)=O)S)cc1 C(C(C)C)C(C([O-])=O)NC(COc1c(ccc(c1)-c1oc(cc1)C=C(C(=O)NC1CC2CCC1C2)S)O... |
<SMILES>
O=C(CC[NH+]1CCCC(O)C1)Nc1cccc2ccccc12
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]1CCCC(O)C1 [5*]N[5*] [1*]C(=O)CC[4*] [16*]c1cccc2ccccc12
|
<SMILES>
CC(=O)CCCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3C=CCC3)c2)CC1
<BRICS>
[MASK]
<ANSWER>
[4*]CC(O)C([4*])C[8*] [4*]C1([15*])CC1 [1*]C(=O)CCCC(C)=O [16*]c1cc(F)cc(F)c1 [5*]N1C=CCC1 [16*]c1cccc([16*])c1 [5*]N[5*] [5*][NH2+][5*]
|
<SMILES>
Cc1c2ccccc2[nH]c2c1oc1cc(=O)ccc12
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1ccc2c(c1)oc1cc3ccccc3[nH]c12
|
<SMILES>
CC(C)Nc1cc(N2C3CCC2COC3)nc(-c2ccc(NC(=O)Nc3ccc(OCC[NH+](C)C)cc3)cc2)n1
<RANDOM_SMILES>
C([NH+](C)C)COc1ccc(NC(=O)Nc2ccc(-c3nc(NC(C)C)cc(n3)N3C4CCC3COC4)cc2)cc1 [NH+](CCOc1ccc(NC(=O)Nc2ccc(-c3nc(cc(n3)N3C4CCC3COC4)NC(C)C)cc2)cc1)(C)C N1(C2COCC1CC2)c1nc(-c2ccc(NC(Nc3ccc(OCC[NH+](C)C)cc3)=O)cc2)nc(c1)NC(C)C
<S... |
<SMILES>
CCCCn1ccc2c(CCC)c(OCCCCOc3ccc(-c4nn[n-]n4)cc3)ccc21
<RANDOM_SMILES>
c12c(c(CCC)c(cc2)OCCCCOc2ccc(-c3nn[n-]n3)cc2)ccn1CCCC c1(CCC)c2ccn(CCCC)c2ccc1OCCCCOc1ccc(cc1)-c1n[n-]nn1 c1(OCCCCOc2ccc3n(ccc3c2CCC)CCCC)ccc(-c2nn[n-]n2)cc1
<SELFIES>
[C][C][C][C][N][C][=C][C][=C][Branch1][Ring2][C][C][C][C][Branch2][Ring1... |
<SMILES>
CC(C)N(CC(N)=O)S(=O)(=O)c1ccc(N)cc1F
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
Cc1ccccc1-c1ccc2c3c4c(ccc3n(-c3ccccc3)c2c1C)C(C)(C)c1ccccc1-4
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2ccc3c4c5c(ccc4n(-c4ccccc4)c3c2)Cc2ccccc2-5)cc1
|
<SMILES>
NNC(CCc1ccccn1)c1cccc(C2CCC2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CCCc2cccc(C3CCC3)c2)nc1
|
<SMILES>
CCNc1ccccc1C(=O)N1CCN(C)C(=O)C1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [5*]N1CCN(C)C(=O)C1 [4*]CC [5*]N[5*] [1*]C([6*])=O
|
<SMILES>
CCCCC1[NH2+]C(C(C)C)N(C2CCCOC2)C1=O
<RANDOM_SMILES>
CCCCC1[NH2+]C(C(C)C)N(C2COCCC2)C1=O CC(C1[NH2+]C(CCCC)C(=O)N1C1CCCOC1)C C1(=O)C(CCCC)[NH2+]C(N1C1COCCC1)C(C)C
<SELFIES>
[C][C][C][C][C][NH2+1][C][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][=Branch2][C][C][C][C][O][C][Ring1][=Branch1][C][Ring1][=C]... |
<CANONICAL>
O=C([O-])c1c[nH]c2ccccc2c1=O
<RANDOMIZED>
[nH]1c2c(cccc2)c(=O)c(c1)C(=O)[O-]
|
<SMILES>
CCn1c(C)nc2cc(C(=O)NN=Cc3ccc4c(c3)OCCO4)ccc21
<RANDOM_SMILES>
C1COc2c(O1)cc(C=NNC(=O)c1ccc3c(nc(n3CC)C)c1)cc2 c12n(CC)c(nc2cc(C(NN=Cc2ccc3OCCOc3c2)=O)cc1)C O=C(c1ccc2c(nc(C)n2CC)c1)NN=Cc1cc2OCCOc2cc1
<SELFIES>
[C][C][N][C][Branch1][C][C][=N][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][N][=C][C... |
<CANONICAL>
CCCCC([NH2+]CC)c1ccccc1C1CCC1
<RANDOMIZED>
C1C(CC1)c1c(C(CCCC)[NH2+]CC)cccc1
|
<CANONICAL>
C=CC(=O)N1CCN(c2nc(OCCN3CC(F)(F)C3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
<RANDOMIZED>
C(COc1nc(N2CCN(CC2)C(C=C)=O)c2CCN(c3cc(cc4ccccc34)O)Cc2n1)N1CC(F)(F)C1
|
<SMILES>
O=S1(=O)C(F)=C(F)C2(F)C3C=CC(C4CC43)C21F
<SCAFFOLD>
[MASK]
<ANSWER>
O=S1(=O)C=CC2C3C=CC(C4CC34)C21
|
<CANONICAL>
COC(=O)Cc1ccc(C(C)(F)F)cc1
<RANDOMIZED>
C(=O)(Cc1ccc(cc1)C(C)(F)F)OC
|
<SMILES>
CCCCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(COCC(C)C)c2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)c1ccccc1
|
<SMILES>
Cc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1NC1CCCCC1[NH3+]
<RANDOM_SMILES>
c1(NC2C(CCCC2)[NH3+])c(C)cnc(-c2c3c([nH]c2)ncc(Cl)c3)n1 C1CC(C(Nc2c(cnc(-c3c[nH]c4ncc(Cl)cc34)n2)C)CC1)[NH3+] n1cc(C)c(NC2C(CCCC2)[NH3+])nc1-c1c2c([nH]c1)ncc(c2)Cl
<SELFIES>
[C][C][=C][N][=C][Branch1][P][C][=C][NH1][C][=N][C][=C][Branch1][C][Cl... |
<SMILES>
O=C(C[NH+]1CC2C[NH2+]CC2C1)Nc1cccnc1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C[NH+]1CC2C[NH2+]CC2C1)Nc1cccnc1
|
<CANONICAL>
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCCCC1C(=O)[O-]
<RANDOMIZED>
S(N1CCCCC1)(c1cc(C(=O)N2CCCCC2C(=O)[O-])c(cc1)C)(=O)=O
|
<CANONICAL>
CC(C)Cn1ncc(NC2CCCC2)c(Br)c1=O
<RANDOMIZED>
c1(Br)c(NC2CCCC2)cnn(c1=O)CC(C)C
|
<SMILES>
COc1cc(COC(=O)N(C)CCN(C)C(=O)n2ccc3c(N(C)C4CN(C(=O)CC#N)CCC4C)ncnc32)ccc1OC1OC(C(=O)[O-])C(O)C(O)C1O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCCNC(=O)n1ccc2c(NC3CCCNC3)ncnc21)OCc1ccc(OC2CCCCO2)cc1
|
<CANONICAL>
CC1CN(C(=O)NC2CCC2)CCO1
<RANDOMIZED>
N1(CCOC(C)C1)C(NC1CCC1)=O
|
<SMILES>
Cc1cc(C(=O)N(CCO)CC[NH+]2CCOCC2)c(Cl)cc1F
<BRICS>
[MASK]
<ANSWER>
[4*]CCO [4*]CC[4*] [5*][NH+]1CCOCC1 [5*]N([5*])[5*] [1*]C([6*])=O [16*]c1cc(C)c(F)cc1Cl
|
<CANONICAL>
CC(C)(C)N(Cc1cccnc1S(=O)(=O)C1CCCC1)C(=O)[O-]
<RANDOMIZED>
C(C)(C)(C)N(Cc1c(S(C2CCCC2)(=O)=O)nccc1)C([O-])=O
|
<SMILES>
COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(Cl)cc5Cl)c(=O)cc4C)cc3F)ccnc2cc1OCCC[NH+]1CCC(C)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccc(Oc2ccnc3cc(OCCC[NH+]4CCCCC4)ccc23)cc1)c1ccc(=O)n(-c2ccccc2)n1
|
<SMILES>
CN(CCCNC(=O)Nc1ccc(CC[NH+]2CCOCC2)cc1)c1ccccc1
<RANDOM_SMILES>
c1(N(C)CCCNC(=O)Nc2ccc(CC[NH+]3CCOCC3)cc2)ccccc1 N(CCCN(C)c1ccccc1)C(Nc1ccc(CC[NH+]2CCOCC2)cc1)=O c1(CC[NH+]2CCOCC2)ccc(cc1)NC(=O)NCCCN(C)c1ccccc1
<SELFIES>
[C][N][Branch2][Ring1][=C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][... |
<SMILES>
CCCCCCNC(=O)c1cc(NN=Cc2ccncc2)nc2ccccc12
<RANDOM_SMILES>
c1(C(=O)NCCCCCC)c2ccccc2nc(c1)NN=Cc1ccncc1 C(CCCNC(c1cc(nc2ccccc21)NN=Cc1ccncc1)=O)CC N(N=Cc1ccncc1)c1cc(C(=O)NCCCCCC)c2ccccc2n1
<SELFIES>
[C][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][N][N][=C][C][=C][C][=N][C][=C][Ring1][=Branch1][... |
<SMILES>
CC#CCCC(=O)C(OC)C1CCCCC1
<RANDOM_SMILES>
C(C1CCCCC1)(OC)C(=O)CCC#CC C(C(=O)C(OC)C1CCCCC1)CC#CC C1CC(C(C(CCC#CC)=O)OC)CCC1
<SELFIES>
[C][C][#C][C][C][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][C][C][C][C][C][C][Ring1][=Branch1]
<BRICS>
[15*]C1CCCCC1 [3*]OC [4*]C([8*])C(=O)CCC#CC
<SCAFFOLD>
C1CCCCC1
<TAG... |
<SMILES>
CC(C)c1ccccc1Oc1csc(C=O)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Oc2ccsc2)cc1
|
<SMILES>
Cc1ccc[n+](C(C)C(=O)N(C)Cc2ccccc2)c1C
<BRICS>
[MASK]
<ANSWER>
[4*]C[8*] [1*]C(=O)C(C)[n+]1cccc(C)c1C [5*]N([5*])C [16*]c1ccccc1
|
<SMILES>
CCCCCCc1ccc(-c2cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(-c3ccccc3Cl)cc2OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
|
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