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<SMILES>
CCC(Nc1ccccc1C)(C(N)=O)c1ccc(F)cc1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [16*]c1ccccc1C [4*]C([8*])(CC)C(N)=O [16*]c1ccc(F)cc1
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<SMILES>
Cc1ccccc1NCc1c(C)oc2ccccc12
<RANDOM_SMILES>
c1(C)c(CNc2ccccc2C)c2ccccc2o1 Cc1oc2c(c1CNc1c(cccc1)C)cccc2 c1cccc2oc(C)c(CNc3ccccc3C)c12
<SELFIES>
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
<BRICS>
[16*]c1c(C)oc2ccccc12 [5*]N... |
<SMILES>
CC(=O)Nc1ccc(NC(=O)C[NH+]2CCCC2c2cccn2C)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C[NH+]1CCCC1c1ccc[nH]1)Nc1ccccc1
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<SMILES>
C[NH2+]C(c1cc2sccc2s1)c1cc(Br)sc1Br
<RANDOM_SMILES>
c1c(c(sc1Br)Br)C(c1cc2c(s1)ccs2)[NH2+]C [NH2+](C)C(c1c(sc(c1)Br)Br)c1sc2ccsc2c1 c1c2sc(C(c3cc(Br)sc3Br)[NH2+]C)cc2sc1
<SELFIES>
[C][NH2+1][C][Branch1][=N][C][=C][C][S][C][=C][C][=Ring1][Branch1][S][Ring1][Branch2][C][C][=C][Branch1][C][Br][S][C][=Ring1][=B... |
<SMILES>
COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCCc1ccccc1)c1ccccc1
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<CANONICAL>
Cn1c(CCO)nc(Br)c1-c1ccccn1
<RANDOMIZED>
OCCc1n(c(-c2ncccc2)c(n1)Br)C
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<SMILES>
CC1Oc2ccc(-c3cn4ccsc4[nH+]3)cc2N(Cc2cccc(C(=O)[O-])c2)C1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1COc2ccc(-c3cn4ccsc4[nH+]3)cc2N1Cc1ccccc1
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<SMILES>
c1ccc(-c2n[nH]c(-c3ccccc3)c2OCC[NH+]2CCCC2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2n[nH]c(-c3ccccc3)c2OCC[NH+]2CCCC2)cc1
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<SMILES>
CCCN(CCC)C(=O)c1cc2c(o1)c1ccccc1n2CC(C)C
<BRICS>
[MASK]
<ANSWER>
[9*]n1c2ccccc2c2oc([14*])cc21 [4*]CCC [8*]CC(C)C [5*]N([5*])[5*] [1*]C([6*])=O
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<CANONICAL>
COC(=O)C1C(C)=Nc2c(c(-c3ccccc3)nn2C)C1c1ccc(F)cc1
<RANDOMIZED>
c1cc(F)ccc1C1C(C(=Nc2n(nc(-c3ccccc3)c21)C)C)C(OC)=O
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<CANONICAL>
COc1ccc(C([NH3+])CC2(OC)CCC2)c(Br)c1
<RANDOMIZED>
c1c(c(Br)cc(OC)c1)C(CC1(OC)CCC1)[NH3+]
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<SMILES>
OCCc1noc2c(Cl)cc(Cl)cc12
<BRICS>
[MASK]
<ANSWER>
[8*]CCO [14*]c1noc2c(Cl)cc(Cl)cc12
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<SMILES>
CN(c1ccccc1-c1ccc2cnc(Cc3ccc4c(c3)NC(=O)C4(C)C)nn12)S(C)(=O)=O
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [8*]C[8*] [16*]c1ccc2c(c1)NC(=O)C2(C)C [5*]N([5*])C [14*]c1ncc2ccc([14*])n2n1 [12*]S(C)(=O)=O
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<SMILES>
O=C([O-])c1ccccc1OCCN1CC[NH+](Cc2cccnc2-c2ccc(Cl)cc2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(OCCN2CC[NH+](Cc3cccnc3-c3ccccc3)CC2)cc1
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<SMILES>
CN(C)C(=O)c1ccc([N+](=O)[O-])c(N2CCC[NH2+]CC2)c1
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [5*]N(C)C [16*]c1ccc([N+](=O)[O-])c([16*])c1 [5*]N1CCC[NH2+]CC1
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<SMILES>
COc1ccccc1CC(=O)N1CC(N2CC[NH2+]CC2)C1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [1*]C(=O)C[8*] [5*]N1CC([15*])C1 [5*]N1CC[NH2+]CC1 [3*]OC
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<SMILES>
Nc1n[nH]c(-c2ccc(F)cc2Cl)c1-c1cccc(Cl)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc(Cl)c1 [14*]c1[nH]nc(N)c1[16*] [16*]c1ccc(F)cc1Cl
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<CANONICAL>
CN(CC(=O)NCc1ccco1)c1ccccc1
<RANDOMIZED>
N(C)(CC(=O)NCc1occc1)c1ccccc1
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<SMILES>
CC[NH2+]C(CCCS(C)(=O)=O)CC1=CCCCC1
<RANDOM_SMILES>
C1CCCC(=C1)CC([NH2+]CC)CCCS(=O)(C)=O C(CC([NH2+]CC)CC1=CCCCC1)CS(=O)(C)=O C1CCCC(CC([NH2+]CC)CCCS(C)(=O)=O)=C1
<SELFIES>
[C][C][NH2+1][C][Branch1][N][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][=C][C][C][C][C][Ring1][=Branch1]
<BRICS>
[4*]CC [4*]... |
<CANONICAL>
O=Cc1nc2ccccc2n1C1CCC1
<RANDOMIZED>
c1c2c(ccc1)nc(C=O)n2C1CCC1
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<SMILES>
CSc1csc2c(Cl)c(F)ccc12
<BRICS>
[MASK]
<ANSWER>
[11*]SC [16*]c1csc2c(Cl)c(F)ccc12
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<SMILES>
CC(C(=O)N1CCCC12CCC2)S(=O)(=O)C1CCOCC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CS(=O)(=O)C1CCOCC1)N1CCCC12CCC2
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<SMILES>
Brc1cccc(Oc2nc(-c3ccncc3)nc3ccccc23)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Oc2nc(-c3ccncc3)nc3ccccc23)cc1
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<SMILES>
COc1ccc(C(Cc2ccccc2)[NH2+]CC(O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])c([16*])c1 [4*]CC([8*])O [5*]N[5*] [16*]c1ccccc1 [4*]C([8*])C[8*] [5*][NH2+][5*] [3*]OC [16*]c1ccc(O)c([16*])c1 [12*]S(C)(=O)=O
|
<SMILES>
COc1csc2c(C)ccc(CCl)c12
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2sccc2c1
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<CANONICAL>
CN1C(=C2SC(=[NH+]c3cccc(C(F)(F)F)c3)N(c3ccc(O)cc3)C2=O)Sc2ccccc21
<RANDOMIZED>
N1(C(=C2SC(N(C2=O)c2ccc(cc2)O)=[NH+]c2cccc(C(F)(F)F)c2)Sc2ccccc21)C
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<SMILES>
COC(=C(C=C(C)CO)Cn1cnc(C(F)(F)F)c(Oc2cc(Cl)cc(C#N)c2)c1=O)[N+]1=C(C)C1
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1c(Oc2ccccc2)cncn1CC=C[N+]1=CC1
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<SMILES>
COC(=O)CNC(=O)C(O)C(O)CO
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [1*]C(=O)C(O)C(O)CO [3*]OC [1*]C(=O)C[4*]
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<SMILES>
COc1ccc(C2CN(C(=O)C(C)(C)O)CC2(C)C[NH3+])cc1OCC1CC1
<RANDOM_SMILES>
C(C(C)(C)O)(=O)N1CC(C)(C(c2ccc(c(OCC3CC3)c2)OC)C1)C[NH3+] OC(C)(C)C(=O)N1CC(C(C1)(C[NH3+])C)c1cc(c(OC)cc1)OCC1CC1 C(N1CC(C(C1)c1ccc(c(c1)OCC1CC1)OC)(C)C[NH3+])(=O)C(C)(C)O
<SELFIES>
[C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][N][Branch1][... |
<SMILES>
Nc1ccc(C2CC3CCC2C3)cc1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC2CCC1C2 [16*]c1ccc(N)cc1
|
<CANONICAL>
CCCCCCCCCC(C)C(C)[NH3+]
<RANDOMIZED>
C(C)CCCCCCCC(C([NH3+])C)C
|
<SMILES>
Cc1sc2nc(C[NH+]3CCCN(C)CC3)nc(N)c2c1C
<RANDOM_SMILES>
c12sc(c(C)c2c(nc(C[NH+]2CCN(C)CCC2)n1)N)C N1(C)CC[NH+](Cc2nc(c3c(c(sc3n2)C)C)N)CCC1 CN1CCC[NH+](Cc2nc3c(c(C)c(s3)C)c(N)n2)CC1
<SELFIES>
[C][C][S][C][=N][C][Branch1][=C][C][NH1+1][C][C][C][N][Branch1][C][C][C][C][Ring1][Branch2][=N][C][Branch1][C][N][=C][... |
<SMILES>
CCCCc1nc(Cl)c(C[NH+]2CCC3(CC2)C(=O)NCCC[NH+]3C)[nH]1
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]1CCC2(CC1)C(=O)NCCC[NH+]2C [14*]c1nc(Cl)c([14*])[nH]1 [4*]C[8*] [8*]CCCC
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<SMILES>
CC[NH2+]C(c1ncc[nH]1)c1cc(C)ccc1C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Cc2ncc[nH]2)cc1
|
<SMILES>
CCCN1C(=O)CCc2cc(NC(=O)C([NH3+])COC)ccc21
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([NH3+])C[4*] [5*]N[5*] [3*]OC [16*]c1ccc2c(c1)CCC(=O)N2CCC
|
<CANONICAL>
CC=CC(=O)OCc1cc(C)ccc1-c1ccc(OCCO)cc1
<RANDOMIZED>
OCCOc1ccc(cc1)-c1c(cc(cc1)C)COC(=O)C=CC
|
<SMILES>
Cc1cccc(NC(=O)CN2C(=O)NC(=Cc3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C2=O)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CN1C(=O)NC(=Cc2ccc(-c3ccccc3)o2)C1=O)Nc1ccccc1
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<SMILES>
Cc1cccc(N(C)C(CNS(=O)(=O)c2ccccc2)c2ccccc2)c1
<BRICS>
[MASK]
<ANSWER>
[4*]CC([4*])[8*] [12*]S(=O)(=O)c1ccccc1 [5*]N[5*] [16*]c1cccc(C)c1 [16*]c1ccccc1 [5*]N([5*])C
|
<SMILES>
CCc1ccccc1CNC(=O)N(CC)C(C)CC(=O)[O-]
<RANDOM_SMILES>
C([O-])(=O)CC(N(CC)C(NCc1c(CC)cccc1)=O)C C(C(N(CC)C(NCc1ccccc1CC)=O)C)C(=O)[O-] c1cccc(CNC(=O)N(C(CC(=O)[O-])C)CC)c1CC
<SELFIES>
[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][Branch1][C][C][C][C][=Branc... |
<CANONICAL>
COc1cc(N(C)C(=O)Nc2cccc(Cl)c2)ccc1C(=O)NCCN1CC[NH+](Cc2ccccc2)CC1
<RANDOMIZED>
N1(CC[NH+](Cc2ccccc2)CC1)CCNC(=O)c1ccc(N(C(=O)Nc2cccc(c2)Cl)C)cc1OC
|
<CANONICAL>
CC[NH+](CC)CCCNC(=O)c1cc(Nc2cccc(SC)c2)nc2ccccc12
<RANDOMIZED>
c1c(nc2ccccc2c1C(NCCC[NH+](CC)CC)=O)Nc1cccc(c1)SC
|
<SMILES>
Cc1ccc(NC(=O)c2nnc(-c3ccc(Cl)cc3)o2)cc1
<BRICS>
[MASK]
<ANSWER>
[14*]c1nnc([14*])o1 [5*]N[5*] [16*]c1ccc(C)cc1 [1*]C([6*])=O [16*]c1ccc(Cl)cc1
|
<SMILES>
CC(O)C1CC[NH+](Cc2cc(Br)cc3c2OCC3)CC1
<BRICS>
[MASK]
<ANSWER>
[8*]C(C)O [16*]c1cc(Br)cc2c1OCC2 [5*][NH+]1CCC([15*])CC1 [4*]C[8*]
|
<CANONICAL>
CCc1ccccc1N1C(=O)SC(=Cc2ccc(F)cc2)C1=O
<RANDOMIZED>
c1cc(ccc1C=C1C(N(c2ccccc2CC)C(=O)S1)=O)F
|
<CANONICAL>
Cc1nc(Nc2ccc(NC(=O)Nc3cccc(F)c3)cc2)cc(N2CCCCC2)n1
<RANDOMIZED>
N(c1ccc(Nc2nc(nc(N3CCCCC3)c2)C)cc1)C(Nc1cc(F)ccc1)=O
|
<CANONICAL>
Nc1ccc(C(F)(F)F)cc1C(O)CCCC1CCCO1
<RANDOMIZED>
OC(CCCC1OCCC1)c1c(ccc(c1)C(F)(F)F)N
|
<SMILES>
COc1cccc(C2=NC(C(C)C)[NH2+]C(c3ccccc3O)C2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C2=NC[NH2+]C(c3ccccc3)C2)cc1
|
<SMILES>
CC(C)(C)c1nnc(Cl)n1C1CCCCC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1nncn1C1CCCCC1
|
<SMILES>
CSc1ccsc1C(=O)NCc1cnc(N(C)C)nc1
<RANDOM_SMILES>
c1(N(C)C)ncc(cn1)CNC(c1c(SC)ccs1)=O c1(ncc(CNC(=O)c2sccc2SC)cn1)N(C)C c1(cnc(N(C)C)nc1)CNC(c1c(SC)ccs1)=O
<SELFIES>
[C][S][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2]
... |
<SMILES>
COC(=O)Cc1cccccccccc(C2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)ccc1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C[8*] [3*]O[3*] [13*]C1OC([13*])C([15*])C([15*])C1[15*] [4*]C[8*] [16*]c1ccccc1 [16*]c1cccccccccc([16*])ccc1 [3*]OC
|
<SMILES>
CCOC(=O)N1CCN(C(=O)c2cc(N(C)c3ccccc3)ncn2)CC1
<RANDOM_SMILES>
O(C(=O)N1CCN(CC1)C(=O)c1cc(N(c2ccccc2)C)ncn1)CC O=C(N1CCN(C(=O)OCC)CC1)c1cc(ncn1)N(c1ccccc1)C c1(ncnc(c1)N(c1ccccc1)C)C(=O)N1CCN(C(OCC)=O)CC1
<SELFIES>
[C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][Bra... |
<CANONICAL>
COC1CCCCC1(C[NH3+])N1CCCOC(C)C1
<RANDOMIZED>
C1CCC(N2CCCOC(C)C2)(C(OC)C1)C[NH3+]
|
<CANONICAL>
COc1ccc(C#CC[NH3+])cc1NS(=O)(=O)C(C)C
<RANDOMIZED>
c1c(c(ccc1C#CC[NH3+])OC)NS(=O)(C(C)C)=O
|
<SMILES>
Cc1cc(NC(=O)c2ccoc2Br)ccn1
<RANDOM_SMILES>
c1coc(Br)c1C(=O)Nc1cc(ncc1)C O=C(c1c(occ1)Br)Nc1ccnc(C)c1 o1c(Br)c(cc1)C(=O)Nc1cc(C)ncc1
<SELFIES>
[C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][Br][=C][C][=N][Ring1][#C]
<BRICS>
[5*]N[5*] [1*]C([6*])=O [16*]c1ccoc1Br [16*]c1cc... |
<SMILES>
CC([NH3+])(Cc1cc2nc(Cl)nc(N3CCOCC3)c2s1)c1cccnc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cncc(CCc2cc3ncnc(N4CCOCC4)c3s2)c1
|
<SMILES>
Fc1cc(F)cc(C2CNc3cc(F)ccc3O2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C2CNc3ccccc3O2)cc1
|
<SMILES>
COCCn1nc(C2CCCN(C(=O)c3cc(-c4ccc5c(c4)OCO5)n[nH]3)C2)n(C2CC2)c1=O
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc2c(c1)OCO2 [5*]N1CCCC([15*])C1 [15*]C1CC1 [4*]CC[8*] [9*]n1nc([14*])n([9*])c1=O [14*]c1cc([14*])[nH]n1 [1*]C([6*])=O [3*]OC
|
<SMILES>
COc1cccc(CC[NH2+]CC(O)Cn2cccn2)c1
<RANDOM_SMILES>
COc1cc(ccc1)CC[NH2+]CC(Cn1cccn1)O C(c1cc(ccc1)OC)C[NH2+]CC(Cn1cccn1)O C(C[NH2+]CC(Cn1cccn1)O)c1cc(ccc1)OC
<SELFIES>
[C][O][C][=C][C][=C][C][Branch1][P][C][C][NH2+1][C][C][Branch1][C][O][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring2][Ring1][C]
<BRICS>
[9*]n1... |
<SMILES>
CCc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3CC)cn2)s1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(Nc1ccc(N2CCCCC2)cn1)c1cccs1
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<SMILES>
COCc1ccc(CNC2CCCCC2C(F)(F)F)cc1
<RANDOM_SMILES>
FC(F)(F)C1CCCCC1NCc1ccc(cc1)COC C1CC(C(CC1)C(F)(F)F)NCc1ccc(cc1)COC C(OC)c1ccc(CNC2CCCCC2C(F)(F)F)cc1
<SELFIES>
[C][O][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][C]
... |
<SMILES>
CCc1nn(C)c(CC(O)c2cc(F)ccc2Br)c1Cl
<BRICS>
[MASK]
<ANSWER>
[8*]CC [16*]c1cc(F)ccc1Br [8*]CC([8*])O [14*]c1nn(C)c([14*])c1Cl
|
<SMILES>
CC(=O)NC1CCN(S(=O)(=O)c2ccccc2Br)CC1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [1*]C(C)=O [12*]S(=O)(=O)c1ccccc1Br [5*]N1CCC([15*])CC1
|
<SMILES>
CCOC(=O)c1ccc(OC2(F)C(F)(F)C(F)(F)C2(F)Oc2ccc(C(=O)OCC)cc2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(OC2CCC2Oc2ccccc2)cc1
|
<CANONICAL>
CCc1ccc(OCc2c(OC(=S)OC)cccc2C2CC2)c(C)c1
<RANDOMIZED>
c1(CC)cc(C)c(cc1)OCc1c(cccc1C1CC1)OC(OC)=S
|
<CANONICAL>
CCCCC(=O)N1CCOC(c2ccccc2Cl)C1
<RANDOMIZED>
c1ccc(c(c1)Cl)C1CN(C(=O)CCCC)CCO1
|
<CANONICAL>
c1ccc(CSC2=NCCS2)c(CSC2=NCCS2)c1
<RANDOMIZED>
C1CSC(=N1)SCc1c(cccc1)CSC1SCCN=1
|
<SMILES>
O=C(Nc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1cccc2ccccc12
<RANDOM_SMILES>
c1c(-c2scc(n2)-c2ccc(cc2)NC(c2c3c(ccc2)cccc3)=O)cccc1 O=C(Nc1ccc(cc1)-c1nc(-c2ccccc2)sc1)c1c2ccccc2ccc1 C(Nc1ccc(cc1)-c1csc(n1)-c1ccccc1)(=O)c1cccc2c1cccc2
<SELFIES>
[O][=C][Branch2][Ring1][=C][N][C][=C][C][=C][Branch2][Ring1][C][C][=C][S][C]... |
<SMILES>
O=C(c1ccc(Br)cc1)c1cc(F)c(OCc2nnc(COc3c(F)cc(C(=O)c4ccc(Br)cc4)cc3Cl)o2)c(Cl)c1
<BRICS>
[MASK]
<ANSWER>
[14*]c1nnc([14*])o1 [3*]O[3*] [6*]C([6*])=O [16*]c1ccc(Br)cc1 [4*]C[8*] [16*]c1cc(F)c([16*])c(Cl)c1
|
<SMILES>
COc1cc(OC)c(OC)cc1C[NH+](C)CCCC(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]([5*])C [16*]c1cc([16*])c([16*])cc1[16*] [4*]CCCC(=O)[O-] [4*]C[8*] [3*]OC
|
<CANONICAL>
CC(C)CC(=O)Nc1ccc(NCC(=O)Nc2cccc(C(=O)N(C)Cc3ccccc3)c2)cc1
<RANDOMIZED>
N(C(=O)CC(C)C)c1ccc(cc1)NCC(=O)Nc1cc(C(N(Cc2ccccc2)C)=O)ccc1
|
<CANONICAL>
CCC(C)N(CC(=O)[O-])C(=O)c1ccc(Br)c(Cl)c1
<RANDOMIZED>
C(N(C(C)CC)CC(=O)[O-])(c1ccc(c(Cl)c1)Br)=O
|
<SMILES>
O=C(NCCNc1nsc2ccccc12)c1cc2ccccc2s1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [4*]CC[4*] [14*]c1nsc2ccccc12 [14*]c1cc2ccccc2s1 [1*]C([6*])=O
|
<SMILES>
CC(C)N(C(=O)C=Cc1cccc(Cl)c1)C1CCCC1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCCC1 [1*]C(=O)C[7*] [16*]c1cccc(Cl)c1 [4*]C(C)C [5*]N([5*])[5*] [7*]C[8*]
|
<CANONICAL>
C[NH+]1CCN(c2nc(N)nc3c2OCc2ccccc2-3)CC1
<RANDOMIZED>
c1ccc2c(c1)COc1c-2nc(nc1N1CC[NH+](CC1)C)N
|
<SMILES>
CC(C)OCCCNC(=O)C1CC[NH+](Cc2nc(C(C)(C)NC(=O)OC(C)(C)C)no2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1noc(C[NH+]2CCCCC2)n1
|
<SMILES>
OC1=CC=C2C(=CC=Cc3cc(O)ccc32)C1
<BRICS>
[MASK]
<ANSWER>
OC1=CC=C2C(=CC=Cc3cc(O)ccc32)C1
|
<SMILES>
CCOC(=O)C(c1ccc(Br)cc1)C(C)(C)c1ccc(OC)cc1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([8*])C([8*])(C)C [4*]CC [3*]O[3*] [16*]c1ccc([16*])cc1 [16*]c1ccc(Br)cc1 [3*]OC
|
<SMILES>
OCC1CCC2Sc3ncnc(NC4CCC([NH+]5CCOCC5)CC4)c3C2C1
<RANDOM_SMILES>
C1([NH+]2CCOCC2)CCC(CC1)Nc1ncnc2SC3C(c12)CC(CC3)CO C1C2C(c3c(ncnc3S2)NC2CCC(CC2)[NH+]2CCOCC2)CC(C1)CO C1C[NH+](CCO1)C1CCC(Nc2ncnc3SC4CCC(CC4c32)CO)CC1
<SELFIES>
[O][C][C][C][C][C][S][C][=N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][C][C][Branch1... |
<SMILES>
Cc1ccc(Nc2n[nH]nc2C(=O)NCCCc2ccccc2)cc1C
<RANDOM_SMILES>
C(=O)(NCCCc1ccccc1)c1c(Nc2cc(c(C)cc2)C)n[nH]n1 c1cc(CCCNC(c2n[nH]nc2Nc2cc(C)c(cc2)C)=O)ccc1 c1(Nc2c(n[nH]n2)C(=O)NCCCc2ccccc2)cc(C)c(C)cc1
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][NH1][N][=C][Ring1][Branch1][C][=Branch1][C][=O][... |
<SMILES>
Cc1cc(Cl)cc(-c2nnc(COCC(=O)[O-])o2)c1
<RANDOM_SMILES>
c1(oc(COCC(=O)[O-])nn1)-c1cc(C)cc(Cl)c1 C(OCc1oc(nn1)-c1cc(C)cc(Cl)c1)C(=O)[O-] C(OCC(=O)[O-])c1nnc(o1)-c1cc(cc(C)c1)Cl
<SELFIES>
[C][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][O][C][C][=Branch1][C][=O][O-1][O... |
<SMILES>
OCC1CCC[NH2+]C1Cc1ccc(F)cc1
<BRICS>
[MASK]
<ANSWER>
[8*]CO [13*]C1[NH2+]CCCC1[15*] [16*]c1ccc(F)cc1 [8*]C[8*]
|
<SMILES>
COCC(Oc1cc(C)ccc1Cl)C(=O)[O-]
<RANDOM_SMILES>
[O-]C(=O)C(Oc1c(Cl)ccc(c1)C)COC C([O-])(=O)C(Oc1cc(C)ccc1Cl)COC C(C(Oc1cc(ccc1Cl)C)C([O-])=O)OC
<SELFIES>
[C][O][C][C][Branch1][=C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O-1]
<BRICS>
[3*]O[3*] [3*]OC [16*]c1cc(C)ccc1Cl ... |
<CANONICAL>
CC(C)C([NH3+])C(=O)SCCCCC(=O)N(CC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)C(=O)c1ccc(Cl)s1
<RANDOMIZED>
C1(=O)COCCN1c1ccc(cc1)N1C(=O)OC(CN(C(=O)c2sc(Cl)cc2)C(CCCCSC(=O)C(C(C)C)[NH3+])=O)C1
|
<SMILES>
CNC(=O)Oc1ccccc1C1OCC=CCO1
<BRICS>
[MASK]
<ANSWER>
[5*]NC [16*]c1ccccc1[16*] [3*]O[3*] [13*]C1OCC=CCO1 [1*]C([1*])=O
|
<SMILES>
CC1CC(C(=O)[O-])CN(C(=O)c2ccc(-c3nc4ccccc4s3)s2)C1
<RANDOM_SMILES>
C1C(CN(C(=O)c2sc(cc2)-c2nc3c(cccc3)s2)CC1C)C(=O)[O-] c1(-c2nc3ccccc3s2)ccc(s1)C(=O)N1CC(CC(C1)C(=O)[O-])C CC1CC(C(=O)[O-])CN(C1)C(c1sc(cc1)-c1nc2ccccc2s1)=O
<SELFIES>
[C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][N][Branch2][Ri... |
<CANONICAL>
CCCC1(C)CCCN(C(NCCc2ccc(S(C)(=O)=O)cc2)=[NH+]C)C1
<RANDOMIZED>
CS(=O)(=O)c1ccc(cc1)CCNC(=[NH+]C)N1CC(C)(CCC)CCC1
|
<CANONICAL>
CC[NH+]1CCN(c2c(CN(CCC(C)C)C(=O)Cc3ccc(OC)cc3)c(C)nn2-c2ccccc2)CC1
<RANDOMIZED>
CC(C)CCN(C(Cc1ccc(cc1)OC)=O)Cc1c(nn(c1N1CC[NH+](CC)CC1)-c1ccccc1)C
|
<SMILES>
Nc1cc(-c2[nH]nc3nc(N4CCC(O)(C[NH3+])CC4)cnc23)c(Cl)cn1
<BRICS>
[MASK]
<ANSWER>
[14*]c1cnc2c([14*])[nH]nc2n1 [5*]N1CCC([15*])(O)CC1 [16*]c1cc(N)ncc1Cl [8*]C[NH3+]
|
<SMILES>
O=C1CSc2c1csc2C(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CSc2cscc21
|
<CANONICAL>
OC(Cc1cncc(Br)c1)c1ncccn1
<RANDOMIZED>
c1c(CC(c2ncccn2)O)cncc1Br
|
<CANONICAL>
O=C(NC1CCCCCC1)c1csc(C(=O)NC2CCCC2)n1
<RANDOMIZED>
C1(CCCC1)NC(=O)c1nc(cs1)C(NC1CCCCCC1)=O
|
<SMILES>
C=CC(C)NC(=O)c1ncncc1Br
<RANDOM_SMILES>
C=CC(NC(=O)c1ncncc1Br)C O=C(c1c(cncn1)Br)NC(C)C=C O=C(c1c(cncn1)Br)NC(C=C)C
<SELFIES>
[C][=C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][C][=N][C][=C][Ring1][=Branch1][Br]
<BRICS>
[5*]N[5*] [1*]C([6*])=O [4*]C(C)C=C [14*]c1ncncc1Br
<SCAFFOLD>
c1cncnc1
<TAGS>
a... |
<SMILES>
O=C(Nc1cccc(Cl)c1Cl)C1[NH2+]C(CN2CCOCC2)=C2C=CC=CN21
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)C1[NH2+]C(CN2CCOCC2)=C2C=CC=CN21
|
<SMILES>
CCC(=O)c1ccc(-n2nnnc2C(C)C)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-n2cnnn2)cc1
|
<SMILES>
Cc1cnc(Nc2ccnn2C)cc1-c1cc2n(c1)CC(C)N(CC([NH3+])=CN(C)N)C2=O
<RANDOM_SMILES>
N1(C(=O)c2n(CC1C)cc(-c1c(cnc(c1)Nc1ccnn1C)C)c2)CC(=CN(N)C)[NH3+] N(N)(C=C([NH3+])CN1C(c2n(cc(-c3cc(ncc3C)Nc3n(ncc3)C)c2)CC1C)=O)C c1(Nc2n(C)ncc2)cc(-c2cc3C(=O)N(CC(=CN(N)C)[NH3+])C(C)Cn3c2)c(C)cn1
<SELFIES>
[C][C][=C][N][=C][Branch... |
<CANONICAL>
c1nn(C2CCOCC2)c2c1C[NH2+]C2
<RANDOMIZED>
C1OCCC(C1)n1ncc2c1C[NH2+]C2
|
<SMILES>
CCCCc1ccc(N=Cc2ccc3c(ccn3Cc3cccc(F)c3)c2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
C(=Nc1ccccc1)c1ccc2c(ccn2Cc2ccccc2)c1
|
<SMILES>
CSCCC([NH3+])C(=O)NC(CC(N)=O)C(=O)NC(CO)C(O)C(O)C(O)C(=O)NC(CC(=O)[O-])c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
CC(C)n1c(CO)nnc1C1Cc2ccccc2C1
<RANDOM_SMILES>
C1(c2n(c(nn2)CO)C(C)C)Cc2ccccc2C1 C1C(Cc2c1cccc2)c1nnc(n1C(C)C)CO n1nc(CO)n(C(C)C)c1C1Cc2ccccc2C1
<SELFIES>
[C][C][Branch1][C][C][N][C][Branch1][Ring1][C][O][=N][N][=C][Ring1][#Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2]
<BRICS>
[8*... |
<SMILES>
COCCCn1c(C)cc(C)c(C(=O)NCCn2cnc3ccccc32)c1=O
<BRICS>
[MASK]
<ANSWER>
[4*]CC[8*] [4*]CCC[8*] [9*]n1c(C)cc(C)c([16*])c1=O [5*]N[5*] [9*]n1cnc2ccccc21 [1*]C([6*])=O [3*]OC
|
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