text stringlengths 37 3.91k |
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<SMILES>
COC1(C)OC2CN(c3ccccc3)C=[N+](c3ccccc3)CC2OC1(C)OC
<SCAFFOLD>
[MASK]
<ANSWER>
C1=[N+](c2ccccc2)CC2OCCOC2CN1c1ccccc1
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<SMILES>
CCC[NH2+]CCCN(C)S(=O)(=O)N(C)C1CCC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCC1
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<SMILES>
FC(F)(F)c1ccc(C=Cc2ncc(C(F)(F)F)c3cc4c(cc23)OCO4)cc1
<BRICS>
[MASK]
<ANSWER>
[8*]C(F)(F)F [7*]C[8*] [16*]c1ccc([16*])cc1 [14*]c1ncc([16*])c2cc3c(cc12)OCO3
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<CANONICAL>
Cc1cc(C(F)(F)F)ccc1-c1ccc(NC(=O)C(c2ccc(OCC(C)(C)C)cc2)C(C)c2ccc(C(=O)NCCS(=O)(=O)[O-])cc2)cc1
<RANDOMIZED>
O=S(CCNC(=O)c1ccc(cc1)C(C)C(C(Nc1ccc(-c2ccc(cc2C)C(F)(F)F)cc1)=O)c1ccc(OCC(C)(C)C)cc1)(=O)[O-]
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<CANONICAL>
FC1OCCCC1NCc1[nH+]cc2n1CCCC2
<RANDOMIZED>
O1CCCC(NCc2[nH+]cc3n2CCCC3)C1F
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<SMILES>
CCOC(=O)c1c(C2CC2)csc1NC(=O)C[NH2+]C(C)(C)c1ccc2c(c1)OCO2
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C[NH2+]Cc1ccc2c(c1)OCO2)Nc1cc(C2CC2)cs1
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<SMILES>
Cc1cccc(-c2nc(C(=O)Nc3ccc4ccccc4c3)nn2-c2cccc(Cl)c2C)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc(Cl)c1C [5*]N[5*] [16*]c1cccc(C)c1 [16*]c1ccc2ccccc2c1 [1*]C([6*])=O [9*]n1nc([14*])nc1[14*]
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<SMILES>
C=C(C1CCCC1)[NH+]1CCN(Cc2cc(F)cc(NC(=O)c3ccc(C)nc3C)c2C)CC1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc(F)cc([16*])c1C [16*]c1ccc(C)nc1C [5*]N1CC[NH+](C(=C)C2CCCC2)CC1 [5*]N[5*] [4*]C[8*] [1*]C([6*])=O
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<SMILES>
Cc1cc(C)c(S(=O)(=O)NCCS(=O)(=O)[O-])c(C)c1
<RANDOM_SMILES>
O=S(=O)(c1c(cc(cc1C)C)C)NCCS([O-])(=O)=O O=S(=O)(c1c(cc(C)cc1C)C)NCCS(=O)([O-])=O c1(cc(c(c(c1)C)S(=O)(=O)NCCS(=O)(=O)[O-])C)C
<SELFIES>
[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][S][=Branch... |
<SMILES>
CCC[NH2+]CCC[NH2+]C(C)(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
|
<CANONICAL>
Nc1ccc2oc(C=CC(=O)[O-])nc2c1
<RANDOMIZED>
o1c(nc2cc(ccc12)N)C=CC(=O)[O-]
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<SMILES>
CC1CCC(C(=O)NC(CO)CC(C)(C)C)O1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [1*]C([6*])=O [4*]C(CO)CC(C)(C)C [13*]C1CCC(C)O1
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<CANONICAL>
CC(C)(C)S(=O)N=Cc1ccc(-c2cnccn2)c(Cl)c1Cl
<RANDOMIZED>
c1cnc(-c2c(Cl)c(Cl)c(cc2)C=NS(=O)C(C)(C)C)cn1
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<SMILES>
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1c(F)cccc1Cl
<RANDOM_SMILES>
C1C(CC2=C(C1=O)C(C(=C(N2)C)C(=O)OCCOCC)c1c(F)cccc1Cl)c1cc(OC)c(cc1)OC COc1c(ccc(C2CC(=O)C3C(c4c(Cl)cccc4F)C(=C(NC=3C2)C)C(=O)OCCOCC)c1)OC O=C1C2C(c3c(F)cccc3Cl)C(C(=O)OCCOCC)=C(C)NC=2CC(c2ccc(c(c2)OC)OC)C1
<SELFIES>
[C][C][O... |
<SMILES>
NC(=[NH2+])c1ccc(CCCCC(=O)NC(CC(N)=O)C(=O)[O-])cc1
<RANDOM_SMILES>
C(C(N)=O)C(C(=O)[O-])NC(CCCCc1ccc(C(N)=[NH2+])cc1)=O C(=O)([O-])C(CC(=O)N)NC(=O)CCCCc1ccc(cc1)C(N)=[NH2+] C(CC(C([O-])=O)NC(=O)CCCCc1ccc(C(N)=[NH2+])cc1)(N)=O
<SELFIES>
[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring1][Branch2][C][C]... |
<SMILES>
CCC[NH+](CCO)CC(=O)Nc1ccc(C)c(Cl)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(C)c(Cl)c1 [4*]CCO [5*][NH+]([5*])[5*] [5*]N[5*] [4*]CCC [1*]C(=O)C[4*]
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<SMILES>
CCO[N+]([O-])=CC(C)=C(C)C=[N+]([O-])OCC
<RANDOM_SMILES>
C(=C(C=[N+]([O-])OCC)C)(C=[N+]([O-])OCC)C CC(=C(C)C=[N+](OCC)[O-])C=[N+]([O-])OCC CC(=C(C=[N+]([O-])OCC)C)C=[N+](OCC)[O-]
<SELFIES>
[C][C][O][N+1][Branch1][C][O-1][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=N+1][Branch1][C][O-1][O][C][C]
<BRICS>
[4*... |
<SMILES>
CC(C)C(C(=O)NCc1cc(F)ccc1F)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1
<RANDOM_SMILES>
Fc1ccc(cc1CNC(=O)C(n1cc(nn1)COc1ccc2c(sc(S(=O)(=O)N)n2)c1)C(C)C)F CC(C)C(n1cc(nn1)COc1ccc2c(sc(S(=O)(N)=O)n2)c1)C(=O)NCc1cc(ccc1F)F O(Cc1cn(C(C(NCc2cc(ccc2F)F)=O)C(C)C)nn1)c1ccc2nc(sc2c1)S(=O)(=O)N
<SELFIES>
[C][C][Branch1][C][C... |
<SMILES>
O=S(=O)(c1ccccc1)c1c(F)c(F)nc2c1Oc1ccccc1N2
<BRICS>
[MASK]
<ANSWER>
O=S(=O)(c1ccccc1)c1c(F)c(F)nc2c1Oc1ccccc1N2
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<SMILES>
C#CC1=C(C=CC)C=C(C)CCCC1
<RANDOM_SMILES>
C#CC1=C(C=CC)C=C(CCCC1)C C(#C)C1CCCCC(C)=CC=1C=CC C1(C)CCCCC(C#C)=C(C=1)C=CC
<SELFIES>
[C][#C][C][=C][Branch1][Ring2][C][=C][C][C][=C][Branch1][C][C][C][C][C][C][Ring1][N]
<BRICS>
[7*]CC1=C(C#C)CCCCC(C)=C1 [7*]CC
<SCAFFOLD>
C1=CCCCCC=C1
<TAGS>
ring
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<SMILES>
c1ccc(N(c2ccc(-c3ccc4ccccc4c3)c3ccccc23)c2ccc(-c3ccc4cc5oc6ccccc6c5cc4c3)c3ccccc23)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(N(c2ccc(-c3ccc4ccccc4c3)c3ccccc23)c2ccc(-c3ccc4cc5oc6ccccc6c5cc4c3)c3ccccc23)cc1
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<SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(O)COP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
<BRICS>
[MASK]
<ANSWER>
[7*]CCCCCC [1*]C(=O)CCCCCCCC[7*] [3*]O[3*] [3*]OP(=O)([O-])O[3*] [7*]CCCCCCCCC [1*]C(=O)CCCCCCCCCCCCCCC [4*]CC(O)C[4*] [4*]CC([4*])C[4*] [7*]CC[7*... |
<SMILES>
C[NH2+]C(CC1CCCCC1)C(OC)C1CCCCC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCC(CCCC2CCCCC2)CC1
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<SMILES>
CCC1CCC2C3CC=C4CC(OCC5OC5(C)CO[Si](C)(C)C(C)(C)C)CC(OCC5OC5(C)CO[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C
<BRICS>
[MASK]
<ANSWER>
[3*]O[Si](C)(C)C(C)(C)C [15*]C1CC2=CCC3C4CCC([15*])C4(C)CCC3C2(C)C([15*])C1 [3*]O[3*] [13*]C1OC1([13*])C [4*]C[8*] [8*]CC
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<SMILES>
Cc1cc(Cl)ccc1OC(C)C(=O)N1CC[NH+](C)CC1
<RANDOM_SMILES>
C(C(N1CC[NH+](C)CC1)=O)(C)Oc1ccc(Cl)cc1C C[NH+]1CCN(C(=O)C(Oc2ccc(cc2C)Cl)C)CC1 c1(OC(C(=O)N2CC[NH+](CC2)C)C)ccc(Cl)cc1C
<SELFIES>
[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1... |
<SMILES>
CCCC(Oc1ccccc1)C(C)OC(=O)C(C)NC(=O)c1nccc(OC)c1OC(C)=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CNC(=O)c1ccccn1)OCCOc1ccccc1
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<CANONICAL>
C[NH2+]C(C)c1ccc(Sc2nc(C)cc(C)n2)cc1Br
<RANDOMIZED>
c1(C(C)[NH2+]C)c(cc(Sc2nc(C)cc(C)n2)cc1)Br
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<SMILES>
CCC(=O)N1CSCC1C(=O)Nc1cccc(C(=O)N2CCCC2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1cccc(C(=O)N2CCCC2)c1)C1CSCN1
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<SMILES>
COc1cc(NC(=O)N2CCCC(NC(=O)CCc3ccc(C)cc3)C2)cc(OC)c1OC
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCCC([15*])C1 [16*]c1cc([16*])c([16*])c([16*])c1 [5*]N[5*] [1*]C(=O)CC[8*] [16*]c1ccc(C)cc1 [1*]C([1*])=O [3*]OC
|
<SMILES>
C=CCC(CC)n1cc(-c2ccc3c(c2)N(C(=O)C2CC2)CC(C)N3C(C)=O)cn1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C1CC1)N1CCNc2ccc(-c3cn[nH]c3)cc21
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<SMILES>
CCC1(C)CN(C(=O)CN2C(=O)NC(C)(C3CC3)C2=O)CCO1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CN1C(=O)NC(C2CC2)C1=O)N1CCOCC1
|
<SMILES>
Cc1nc(C[NH+](C)Cc2cccc(-c3cccc(F)c3)c2)nc2c1CCC(=O)N2CC1CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CCc2cnc(C[NH2+]Cc3cccc(-c4ccccc4)c3)nc2N1CC1CC1
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<SMILES>
CCn1nc(C)c(Cl)c1CC(=O)c1ccc(F)cc1F
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cc1ccn[nH]1)c1ccccc1
|
<SMILES>
c1ccc(CC2CC[NH+](CCC3CC[NH2+]C3)CC2)cc1
<BRICS>
[MASK]
<ANSWER>
[4*]CC[8*] [5*][NH+]1CCC([15*])CC1 [8*]C[8*] [16*]c1ccccc1 [15*]C1CC[NH2+]C1
|
<CANONICAL>
Cc1ccc(NC(=O)CC(=O)N2CCCC2)c(Br)c1
<RANDOMIZED>
c1c(ccc(NC(CC(N2CCCC2)=O)=O)c1Br)C
|
<SMILES>
Cc1ccc(OC(=C(F)c2ccc(F)cc2)C(C(=O)OCc2ccccc2)C(C)C)cc1
<BRICS>
[MASK]
<ANSWER>
[7*]C([8*])F [3*]O[3*] [16*]c1ccc(F)cc1 [1*]C(=O)C(C(C)C)C([7*])O[3*] [4*]C[8*] [16*]c1ccccc1 [16*]c1ccc(C)cc1
|
<SMILES>
CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cccnc6)cc45)cc23)c1
<RANDOM_SMILES>
c1cc(-c2ccc3[nH]nc(-c4[nH]c5ccnc(-c6cc(cc(c6)CNS(C)(=O)=O)F)c5c4)c3c2)cnc1 c1c(cc2c(c1)[nH]nc2-c1cc2c(ccnc2-c2cc(CNS(=O)(=O)C)cc(c2)F)[nH]1)-c1cnccc1 C(c1cc(cc(F)c1)-c1c2cc(-c3n[nH]c4ccc(cc43)-c3cnccc3)[nH]c2ccn1)NS(C)(=... |
<SMILES>
COc1ccc(C)c(OC)c1Cc1ccc(OC(F)F)c(Cl)c1
<RANDOM_SMILES>
c1cc(c(OC)c(Cc2ccc(c(Cl)c2)OC(F)F)c1OC)C c1c(Cc2c(OC)c(C)ccc2OC)ccc(c1Cl)OC(F)F FC(Oc1ccc(Cc2c(c(C)ccc2OC)OC)cc1Cl)F
<SELFIES>
[C][O][C][=C][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][C][=C][C][=C][Branch1][#Branch1][O][C][Br... |
<SMILES>
CCn1c(=C(C#N)C(=O)NCC#N)sc(=CNc2cccc(NC(=O)C[NH+](C)CC)c2)c1=O
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]([5*])C [4*]CC#N [4*]CC [1*]C(=O)C(C#N)=c1sc(=CN[5*])c(=O)n1[9*] [16*]c1cccc([16*])c1 [5*]N[5*] [8*]CC [1*]C(=O)C[4*]
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<SMILES>
COc1cccc2c1OC1C3CCC4(CC3)C[NH+](Cc3ccccc3)CCC214
<BRICS>
[MASK]
<ANSWER>
[4*]C[8*] [5*][NH+]1CCC23c4cccc([16*])c4OC2C2CCC3(CC2)C1 [3*]OC [16*]c1ccccc1
|
<SMILES>
Cc1nc(CNc2nccc(C#N)n2)cs1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cnc(NCc2cscn2)nc1
|
<CANONICAL>
Cc1nc(Nc2cccc(F)c2)cc(C(=O)Nc2ccc(Cl)cc2)n1
<RANDOMIZED>
c1c(nc(C)nc1Nc1cccc(c1)F)C(=O)Nc1ccc(Cl)cc1
|
<SMILES>
COCCOc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)cn1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1cccnc1
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<SMILES>
O=C(CCn1cnc2ccc(Br)cc2c1=O)Nc1ccc(Br)cn1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCn1cnc2ccccc2c1=O)Nc1ccccn1
|
<SMILES>
CN(Cc1cc(Cl)ccc1N)C1CCS(=O)(=O)C1
<RANDOM_SMILES>
N(C)(Cc1c(N)ccc(Cl)c1)C1CS(=O)(=O)CC1 c1(c(ccc(c1)Cl)N)CN(C1CS(CC1)(=O)=O)C c1c(ccc(N)c1CN(C1CS(=O)(=O)CC1)C)Cl
<SELFIES>
[C][N][Branch1][=C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][... |
<SMILES>
C#Cc1cccc(NCc2cc(C(N)=O)ccc2F)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CNc2ccccc2)cc1
|
<SMILES>
Cc1nc(C)c(C(C)[NH2+]CCN(C)C(=O)OC(C)(C)C)s1
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [14*]c1sc(C)nc1C [4*]CC[4*] [5*]N([5*])C [5*][NH2+][5*] [4*]C([8*])C [1*]C([1*])=O [4*]C(C)(C)C
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<SMILES>
CCNc1ccc(C(=O)Nc2cccc(Cl)c2Br)cc1
<BRICS>
[MASK]
<ANSWER>
[4*]CC [16*]c1cccc(Cl)c1Br [16*]c1ccc([16*])cc1 [5*]N[5*] [1*]C([6*])=O
|
<SMILES>
O=C([O-])CCN1C(=O)C(=Cc2ccc(Br)cc2)SC1=S
<BRICS>
[MASK]
<ANSWER>
[7*]C1SC(=S)N([10*])C1=O [7*]C[8*] [8*]CCC(=O)[O-] [16*]c1ccc(Br)cc1
|
<CANONICAL>
CCS(=O)(=O)CCNC(C)c1cc(OC)ccc1O
<RANDOMIZED>
C(c1c(O)ccc(OC)c1)(C)NCCS(=O)(=O)CC
|
<SMILES>
CN(CCc1cccnc1)C(=O)C1COCC[NH2+]1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCCc1cccnc1)C1COCC[NH2+]1
|
<CANONICAL>
CP(C)(=O)c1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1
<RANDOMIZED>
OC1C(O)C(O)C(OC1c1cc(Cc2ccc(cc2)P(C)(=O)C)c(Cl)cc1)CO
|
<SMILES>
CCOC(C)OC(C)COc1c(N)ccc(F)c1F
<RANDOM_SMILES>
c1c(c(F)c(OCC(C)OC(OCC)C)c(c1)N)F O(CC)C(C)OC(C)COc1c(F)c(ccc1N)F c1(c(N)ccc(c1F)F)OCC(OC(C)OCC)C
<SELFIES>
[C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][C][O][C][=C][Branch1][C][N][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][F]
<BRICS>
[4*]CC [3*]O[3*] [4*... |
<CANONICAL>
CCONC=[NH+]C(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1OC(F)F
<RANDOMIZED>
c1c(C2(C(F)(F)F)CC(=NO2)c2ccc(c(c2)OC(F)F)C(=O)[NH+]=CNOCC)cc(Cl)cc1Cl
|
<CANONICAL>
C#CCC(=O)N1CCCCC1(C)C(=O)[O-]
<RANDOMIZED>
C1(C)(N(C(=O)CC#C)CCCC1)C(=O)[O-]
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<CANONICAL>
CCS(=O)(=O)c1cccc(S(=O)(=O)N2CCC(Oc3cccnc3)C2)c1
<RANDOMIZED>
c1c(cc(S(=O)(N2CC(Oc3cccnc3)CC2)=O)cc1)S(=O)(=O)CC
|
<SMILES>
O=C(Nc1ccc(-c2ccccc2)cc1)n1oc(=O)cc1-c1ccccc1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [1*]C(=O)n1oc(=O)cc1[14*] [16*]c1ccccc1 [16*]c1ccc([16*])cc1
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<SMILES>
CCCCCCCCc1cccc(-c2ncccn2)c1OCC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [8*]CCCCCCCC [4*]CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C([4*])(F)F [4*]C(F)(F)C(F)(F)C(F)(F)C(F)(F)F [4*]CC(O)C[4*] [14*]c1ncccn1 [16*]c1cccc([16*])c1[... |
<SMILES>
[NH3+]C(C(=O)Nc1cccc(N2CCCS2(=O)=O)c1)c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cc1ccccc1)Nc1cccc(N2CCCS2(=O)=O)c1
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<SMILES>
CC(NC(=O)c1nc(=O)n(C)[nH]1)c1ccccc1
<RANDOM_SMILES>
c1(nc(C(=O)NC(c2ccccc2)C)[nH]n1C)=O c1c(cccc1)C(C)NC(=O)c1[nH]n(C)c(n1)=O CC(NC(c1[nH]n(c(n1)=O)C)=O)c1ccccc1
<SELFIES>
[C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][C][=Branch1][C][=O][N][Branch1][C][C][NH1][Ring1][#Branch1][C][=C][C][=C][C]... |
<SMILES>
COC(=O)c1cc(OCC(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc(C(=O)OC)c1
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [5*]N1CC[NH+]([5*])CC1 [16*]c1cc([16*])cc([16*])c1 [4*]C[8*] [1*]C([6*])=O [16*]c1ccc(Cl)cc1 [3*]OC [1*]C(=O)C[4*]
|
<SMILES>
C[NH+]=C(NCc1ccc(Br)cc1)N1CCN(c2cnn(C)c2)C(=O)C1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cnn(C)c1 [4*]C[8*] [16*]c1ccc(Br)cc1 [5*]NC(=[NH+]C)N1CCN([10*])C(=O)C1
|
<SMILES>
CCCOc1ccc(C(=O)Nc2ccccc2C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccccc1
|
<SMILES>
CCCOc1ccc(C(=O)C(C)[NH2+]C2CCCC2)cc1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCCC1 [16*]c1ccc([16*])cc1 [3*]O[3*] [4*]CCC [5*][NH2+][5*] [4*]C(C)C([6*])=O
|
<SMILES>
CCc1c(C)[n+](CC(=O)c2ccccc2)c2n(c1=O)C1C=CC=CC1=N2
<BRICS>
[MASK]
<ANSWER>
[8*]CC [16*]c1ccccc1 [6*]C(=O)C[n+]1c(C)c([16*])c(=O)n2c1N=C1C=CC=CC12
|
<SMILES>
CCC(=O)C1CCc2ccccc2C1
<BRICS>
[MASK]
<ANSWER>
[6*]C(=O)CC [15*]C1CCc2ccccc2C1
|
<SMILES>
COc1ccc(Nc2nc(C=C3SCCN3C(=O)c3ccc(F)cc3)cs2)cc1
<RANDOM_SMILES>
O=C(c1ccc(cc1)F)N1CCSC1=Cc1nc(sc1)Nc1ccc(cc1)OC O(C)c1ccc(cc1)Nc1scc(n1)C=C1N(CCS1)C(c1ccc(cc1)F)=O c1c(OC)ccc(Nc2scc(C=C3SCCN3C(=O)c3ccc(F)cc3)n2)c1
<SELFIES>
[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=N][C][Branch2][Ring1][Branch2][C]... |
<SMILES>
O=C(C1CC1)N1CCC(CC2[NH2+]NC(=O)N2c2ccc(-c3ccc4c(c3)CCC4)cc2F)C1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [5*]N1CCC([15*])C1 [10*]N1C(=O)N[NH2+]C1[13*] [8*]C[8*] [16*]c1ccc2c(c1)CCC2 [16*]c1ccc([16*])c(F)c1 [1*]C([6*])=O
|
<SMILES>
O=C(NCCO)c1nc2ccccc2s1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2scnc2c1
|
<SMILES>
CC[NH+]1CCC(C[NH2+]Cc2cnc3c(c2)c(C)nn3C)C1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cnc2c(c1)c(C)nn2C [4*]CC [5*][NH+]1CCC([15*])C1 [4*]C[8*] [5*][NH2+][5*]
|
<SMILES>
O=C([O-])COc1ccc(C[NH2+]Cc2ccc3c(c2)OCO3)cc1
<RANDOM_SMILES>
c1c(ccc(OCC([O-])=O)c1)C[NH2+]Cc1ccc2c(c1)OCO2 c1cc(C[NH2+]Cc2ccc(cc2)OCC([O-])=O)cc2OCOc21 [O-]C(=O)COc1ccc(C[NH2+]Cc2ccc3c(c2)OCO3)cc1
<SELFIES>
[O][=C][Branch1][C][O-1][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][NH2+1][C][C][=C][C][=C][C][=B... |
<SMILES>
CCCCC=C(O)C[NH2+]CCNCCC(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[7*]CCCCC [4*]CC([7*])O [4*]CCC(=O)[O-] [4*]CC[4*] [5*]N[5*] [5*][NH2+][5*]
|
<SMILES>
COc1ccc(CN(CC2=CCC(O)C=C2)c2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1
<BRICS>
[MASK]
<ANSWER>
[14*]c1nc([14*])c([14*])s1 [16*]c1ccc([16*])cc1 [6*]C([6*])=O [4*]CC1=CCC(O)C=C1 [16*]c1ccccc1 [4*]C[8*] [5*]N([5*])[5*] [3*]OC
|
<SMILES>
COc1cccc(C(=O)Nc2nn(C)cc2C#N)c1OC
<RANDOM_SMILES>
n1(nc(NC(c2cccc(c2OC)OC)=O)c(c1)C#N)C c1(c(OC)c(C(=O)Nc2nn(C)cc2C#N)ccc1)OC COc1cccc(c1OC)C(Nc1nn(C)cc1C#N)=O
<SELFIES>
[C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][#N][=C][Ring1][P][O]... |
<SMILES>
CC(NC(=O)c1cccs1)C(=O)NCc1ccco1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C [14*]c1ccco1 [5*]N[5*] [4*]C[8*] [14*]c1cccs1 [1*]C([6*])=O
|
<SMILES>
NC(N)=[NH+]CCCC([NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCc1ccccc1)NC(Cc1ccccc1)C(=O)NCCc1ccccc1
|
<SMILES>
CSc1cc2c(cc1NC(=O)CCc1nc(-c3ccc(F)c(C)c3)no1)OCCO2
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCc1nc(-c2ccccc2)no1)Nc1ccc2c(c1)OCCO2
|
<SMILES>
CC1OCCC1S(=O)CCN=[N+]=[N-]
<RANDOM_SMILES>
C1(S(=O)CCN=[N+]=[N-])CCOC1C CC1OCCC1S(CCN=[N+]=[N-])=O [N+](=[N-])=NCCS(=O)C1CCOC1C
<SELFIES>
[C][C][O][C][C][C][Ring1][Branch1][S][=Branch1][C][=O][C][C][N][=N+1][=N-1]
<BRICS>
CC1OCCC1S(=O)CCN=[N+]=[N-]
<SCAFFOLD>
C1CCOC1
<TAGS>
ring
|
<SMILES>
COc1cc(CC2(C(C)[NH3+])CC2)cc(OC)c1OC
<RANDOM_SMILES>
C1C(C([NH3+])C)(C1)Cc1cc(OC)c(OC)c(c1)OC C1CC1(C(C)[NH3+])Cc1cc(OC)c(c(c1)OC)OC C(C1(C(C)[NH3+])CC1)c1cc(OC)c(c(OC)c1)OC
<SELFIES>
[C][O][C][=C][C][Branch1][=C][C][C][Branch1][=Branch1][C][Branch1][C][C][NH3+1][C][C][Ring1][=Branch1][=C][C][Branch1][Ring1... |
<CANONICAL>
CC(C)(C)[NH2+]Cc1noc(C(CCCC2CCCCC2)CC(=O)NO)n1
<RANDOMIZED>
C1C(CCCC(CC(=O)NO)c2nc(no2)C[NH2+]C(C)(C)C)CCCC1
|
<CANONICAL>
CCCCCCCCCCCCCCCCCC(=O)CCCCOCCOCCOCCOCCOCCOC(=O)Cl
<RANDOMIZED>
ClC(=O)OCCOCCOCCOCCOCCOCCCCC(CCCCCCCCCCCCCCCCC)=O
|
<SMILES>
CCNc1ccccc1N1CCCC1=O
<BRICS>
[MASK]
<ANSWER>
[4*]CC [16*]c1ccccc1[16*] [10*]N1CCCC1=O [5*]N[5*]
|
<SMILES>
Cn1cc(Cl)c(CN2C(=O)NC3(CCCCCC3)C2=O)n1
<RANDOM_SMILES>
C1CCCCCC21C(N(C(N2)=O)Cc1c(cn(n1)C)Cl)=O C1(N(Cc2nn(cc2Cl)C)C(NC21CCCCCC2)=O)=O O=C1NC2(C(=O)N1Cc1nn(cc1Cl)C)CCCCCC2
<SELFIES>
[C][N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][C][C][C][C... |
<SMILES>
Cc1ccc(C(=O)CCC(=O)OCC(=O)N(C)Cc2ccsc2)s1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COC(=O)CCC(=O)c1cccs1)NCc1ccsc1
|
<SMILES>
C#Cc1ccc2c(c1)C(c1ccc(Oc3ccc(N)c(O)c3)cc1)(c1ccc(Oc3ccc(N)c(O)c3)cc1)c1cc(C#C)ccc1-2
<RANDOM_SMILES>
c12cc(C#C)ccc1-c1c(C2(c2ccc(Oc3cc(c(cc3)N)O)cc2)c2ccc(Oc3ccc(N)c(O)c3)cc2)cc(C#C)cc1 c1cc(N)c(O)cc1Oc1ccc(cc1)C1(c2ccc(cc2)Oc2ccc(c(O)c2)N)c2c(-c3c1cc(C#C)cc3)ccc(C#C)c2 c1c(ccc2-c3c(cc(cc3)C#C)C(c21)(c1ccc(O... |
<SMILES>
COc1cc(C=CC(=O)[O-])ccc1-c1sc2c(c1C)C(C)(C)CCC2(C)C
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])c([16*])c1 [7*]CC(=O)[O-] [14*]c1sc2c(c1C)C(C)(C)CCC2(C)C [7*]C[8*] [3*]OC
|
<SMILES>
CC([NH3+])(C(=O)N1CCC2CCCCC2C1)c1ccccc1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([8*])(C)[NH3+] [5*]N1CCC2CCCCC2C1 [16*]c1ccccc1
|
<SMILES>
O=C(c1cc(-c2ccccc2F)n[nH]1)N1CC2CCC(Oc3cccnc3)C2C1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CC2CCC([15*])C2C1 [16*]c1cccnc1 [3*]O[3*] [14*]c1cc([14*])[nH]n1 [1*]C([6*])=O [16*]c1ccccc1F
|
<SMILES>
CCCC(C)C[NH2+]CCCCC(=O)OC
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
OCc1ccc(C[NH2+]CC2CCCC2O)cc1
<BRICS>
[MASK]
<ANSWER>
[8*]CO [16*]c1ccc([16*])cc1 [15*]C1CCCC1O [4*]C[8*] [5*][NH2+][5*]
|
<SMILES>
Cc1ccc(NC2=[NH+]C(=O)C(=Cc3c(C)cc(C)cc3C)S2)cc1
<RANDOM_SMILES>
c1(C)cc(c(c(C)c1)C=C1SC(=[NH+]C1=O)Nc1ccc(C)cc1)C S1C(Nc2ccc(cc2)C)=[NH+]C(C1=Cc1c(cc(C)cc1C)C)=O c1(cc(c(C=C2C(=O)[NH+]=C(S2)Nc2ccc(cc2)C)c(C)c1)C)C
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=NH1+1][C][=Branch1][C][=O][C][=Branch1]... |
<CANONICAL>
CC[NH2+]C(C1CCOCC1)C(OC)C(C)(C)C
<RANDOMIZED>
O1CCC(CC1)C(C(C(C)(C)C)OC)[NH2+]CC
|
<SMILES>
F[B-](F)(F)C(c1ccccc1)C(F)(F)F
<RANDOM_SMILES>
FC(F)(C(c1ccccc1)[B-](F)(F)F)F c1c(cccc1)C([B-](F)(F)F)C(F)(F)F c1cc(C(C(F)(F)F)[B-](F)(F)F)ccc1
<SELFIES>
[F][B-1][Branch1][C][F][Branch1][C][F][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F]
<BRICS>
[8*]C([B-]... |
<SMILES>
CCCCCC(O)C(=CC1C=CC(=O)C1CCCCCCC(=O)[O-])c1ccccc1
<BRICS>
[MASK]
<ANSWER>
[8*]CCCCCCC(=O)[O-] [15*]C1C=CC(=O)C1[15*] [16*]c1ccccc1 [7*]C[8*] [7*]C([8*])C(O)CCCCC
|
<SMILES>
Cn1cc(-c2nnn(CCC3CCCC[NH2+]3)n2)c2ccccc21
<BRICS>
[MASK]
<ANSWER>
[8*]CC[8*] [16*]c1cn(C)c2ccccc12 [9*]n1nnc([14*])n1 [13*]C1CCCC[NH2+]1
|
<SMILES>
FC(F)(F)c1cccc(-n2cncn2)c1
<RANDOM_SMILES>
c1(cccc(c1)-n1cncn1)C(F)(F)F C(F)(F)(F)c1cccc(-n2ncnc2)c1 FC(c1cc(-n2ncnc2)ccc1)(F)F
<SELFIES>
[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=C][Ring1][O]
<BRICS>
[9*]n1cncn1 [8*]C(F)(F)F [16*]c1cccc([16*]... |
<SMILES>
Cc1cc(C(=O)N2Cc3ccc(C(=O)NCCc4ccccn4)n3Cc3ccccc32)ccc1C1=CCCCC1
<BRICS>
[MASK]
<ANSWER>
[4*]CC[8*] [1*]C([6*])=O [14*]c1ccccn1 [5*]N[5*] [16*]c1ccc(C2=CCCCC2)c(C)c1 [5*]N1Cc2ccc([14*])n2Cc2ccccc21
|
<SMILES>
CCCc1nc(Br)cc(N2CCC(C)(O)CC2)n1
<RANDOM_SMILES>
C1CC(C)(O)CCN1c1cc(Br)nc(n1)CCC c1c(nc(CCC)nc1N1CCC(O)(CC1)C)Br C(CC)c1nc(cc(n1)Br)N1CCC(CC1)(O)C
<SELFIES>
[C][C][C][C][=N][C][Branch1][C][Br][=C][C][Branch1][#C][N][C][C][C][Branch1][C][C][Branch1][C][O][C][C][Ring1][Branch2][=N][Ring1][#C]
<BRICS>
[5*]N1CC... |
<SMILES>
Cc1nnc(CC(C)[NH3+])n1C1CCCCC1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCCCC1 [9*]n1c([14*])nnc1C [8*]CC(C)[NH3+]
|
<SMILES>
COc1ccc(C2=CC(=O)C(Br)Oc3c2cc(OC)c(OC)c3OC)cc1OSC
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1C=C(c2ccccc2)c2ccccc2OC1
|
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