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<CANONICAL>
CO[Si](C)(OC)N(C)C(=O)N(C)C
<RANDOMIZED>
O([Si](OC)(C)N(C)C(=O)N(C)C)C
|
<SMILES>
COCC[NH+](CC(=O)Nc1cccc(C(N)=S)c1)C1CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C[NH2+]C1CC1)Nc1ccccc1
|
<SMILES>
C=CCN(C)S(=O)(=O)c1cc(C[NH2+]C)n(CCC)c1
<BRICS>
[MASK]
<ANSWER>
[9*]n1cc(S([12*])(=O)=O)cc1[14*] [5*][NH2+]C [4*]C[8*] [4*]CC=C [5*]N([5*])C [8*]CCC
|
<SMILES>
Nc1[nH]c(SCC[NH+]2CCCC2)nc(=O)c1NC(=O)c1ccc(F)cc1
<RANDOM_SMILES>
S(CC[NH+]1CCCC1)c1[nH]c(c(c(=O)n1)NC(=O)c1ccc(cc1)F)N C(CSc1nc(c(NC(c2ccc(F)cc2)=O)c(N)[nH]1)=O)[NH+]1CCCC1 c1cc(ccc1C(=O)Nc1c(=O)nc([nH]c1N)SCC[NH+]1CCCC1)F
<SELFIES>
[N][C][NH1][C][Branch1][O][S][C][C][NH1+1][C][C][C][C][Ring1][Branch1][=N]... |
<CANONICAL>
COCCNC(=O)Cc1csc2nc(C)c(-c3cc(C)n(-c4ccc(C(C)C)cc4)n3)c(=O)n12
<RANDOMIZED>
c1(ccc(cc1)-n1c(C)cc(n1)-c1c(C)nc2n(c1=O)c(CC(=O)NCCOC)cs2)C(C)C
|
<CANONICAL>
CC(C)C1(O)CN(C(=O)c2ccc(F)c(F)c2F)C1
<RANDOMIZED>
C(=O)(c1c(c(F)c(F)cc1)F)N1CC(C1)(C(C)C)O
|
<SMILES>
COc1cc2ncnc(Nc3ccc(NC(=O)Nc4cccc(C#N)c4)cc3)c2cc1OCCC[NH+]1CCOCC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)Nc1ccc(Nc2ncnc3ccc(OCCC[NH+]4CCOCC4)cc23)cc1
|
<SMILES>
Cc1occc1-c1nc2sc(=Cc3ccc(N4N=C(c5ccccc5)CC4c4ccccc4)cc3)c(=O)n2n1
<RANDOM_SMILES>
O=c1c(=Cc2ccc(N3N=C(c4ccccc4)CC3c3ccccc3)cc2)sc2nc(-c3c(occ3)C)nn21 c12nc(-c3c(C)occ3)nn2c(=O)c(=Cc2ccc(cc2)N2N=C(CC2c2ccccc2)c2ccccc2)s1 c1cccc(c1)C1CC(c2ccccc2)=NN1c1ccc(C=c2sc3nc(-c4ccoc4C)nn3c2=O)cc1
<SELFIES>
[C][C][O][C]... |
<SMILES>
COc1cc(F)c(C)cc1C=CC[NH3+]
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
O=C(CC(=O)OC1CNCC[NH2+]1)OC1CNCC[NH2+]1
<RANDOM_SMILES>
C1NCC[NH2+]C1OC(CC(=O)OC1[NH2+]CCNC1)=O C(CC(OC1[NH2+]CCNC1)=O)(=O)OC1CNCC[NH2+]1 N1CC[NH2+]C(OC(CC(=O)OC2CNCC[NH2+]2)=O)C1
<SELFIES>
[O][=C][Branch1][#C][C][C][=Branch1][C][=O][O][C][C][N][C][C][NH2+1][Ring1][=Branch1][O][C][C][N][C][C][NH2+1][Ring1][... |
<SMILES>
Cc1ccc(F)c(NC(=O)C=Cc2ccccc2Br)c1
<RANDOM_SMILES>
C(c1ccccc1Br)=CC(Nc1cc(ccc1F)C)=O C(C(Nc1c(F)ccc(C)c1)=O)=Cc1c(cccc1)Br c1cc(Br)c(C=CC(=O)Nc2c(ccc(c2)C)F)cc1
<SELFIES>
[C][C][=C][C][=C][Branch1][C][F][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=C][Ring2][Ring1][... |
<SMILES>
CC1(CNC(=O)NCc2nc(C(=O)[O-])cs2)CCCC1
<RANDOM_SMILES>
C1CC(CNC(=O)NCc2scc(C([O-])=O)n2)(CC1)C C1C(CNC(NCc2scc(n2)C([O-])=O)=O)(CCC1)C C(NCC1(CCCC1)C)(NCc1nc(cs1)C([O-])=O)=O
<SELFIES>
[C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][S... |
<SMILES>
O=C([O-])c1cc(-c2ccc(Cl)c(Cl)c2)c2ccccc2n1
<RANDOM_SMILES>
[O-]C(c1cc(-c2ccc(Cl)c(Cl)c2)c2c(cccc2)n1)=O C([O-])(c1nc2c(c(-c3cc(Cl)c(Cl)cc3)c1)cccc2)=O c1c(-c2cc(C([O-])=O)nc3c2cccc3)cc(c(c1)Cl)Cl
<SELFIES>
[O][=C][Branch1][C][O-1][C][=C][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][R... |
<CANONICAL>
Cc1cccc(OCCNC(=O)CCCN(c2cccc(Br)c2)S(C)(=O)=O)c1
<RANDOMIZED>
C(N(S(=O)(C)=O)c1cc(ccc1)Br)CCC(NCCOc1cccc(c1)C)=O
|
<SMILES>
COc1cc(C=Cc2nc3n(n2)C(c2ccc(F)cc2)CCC3)ccc1-n1cnc(C)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])c([16*])c1 [9*]n1cnc(C)c1 [14*]c1nc2n(n1)C(c1ccc(F)cc1)CCC2 [7*]C[8*] [3*]OC
|
<SMILES>
CN1C(=Cc2sc3ccc(NC(CO)C(=O)O)cc3[n+]2C)Sc2ccc(Cl)cc21
<SCAFFOLD>
[MASK]
<ANSWER>
C(=C1Nc2ccccc2S1)c1[nH+]c2ccccc2s1
|
<CANONICAL>
CCc1ccc(C([NH3+])CN2CCN(C)CC2)cc1
<RANDOMIZED>
C1CN(CCN1C)CC([NH3+])c1ccc(CC)cc1
|
<CANONICAL>
COC(=O)C1=C(C(=O)OC)C(O[Si](C)(C)C(C)(C)C)c2c(OC)c(NC(C)(C)C)c3c(c2C1O[Si](C)(C)C(C)(C)C)CCCC3
<RANDOMIZED>
C1Cc2c3C(C(=C(C(c3c(OC)c(c2CC1)NC(C)(C)C)O[Si](C)(C)C(C)(C)C)C(OC)=O)C(OC)=O)O[Si](C)(C)C(C)(C)C
|
<SMILES>
NC1=[NH+]C(CC(O)Cc2nc(C(=O)[O-])co2)C(C(F)(F)F)C1
<SCAFFOLD>
[MASK]
<ANSWER>
C1=[NH+]C(CCCc2ncco2)CC1
|
<SMILES>
C[NH2+]Cc1cccc(Oc2ncc(C(F)(F)F)cc2Cl)c1
<RANDOM_SMILES>
c1c(cc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C[NH2+]C C[NH2+]Cc1cc(ccc1)Oc1ncc(C(F)(F)F)cc1Cl n1cc(C(F)(F)F)cc(Cl)c1Oc1cc(ccc1)C[NH2+]C
<SELFIES>
[C][NH2+1][C][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1]... |
<SMILES>
CC(C)C(Oc1cc2c3c(cccc3c1)C(=O)N(c1cc(C3CCCC3)ccc1C1CCCC1)C2=O)C(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1c2cccc3cccc(c23)C(=O)N1c1cc(C2CCCC2)ccc1C1CCCC1
|
<CANONICAL>
CC1CN(C(=O)Cc2ccc(F)c(F)c2)CCC1O
<RANDOMIZED>
c1(ccc(cc1F)CC(N1CCC(O)C(C1)C)=O)F
|
<SMILES>
Cc1noc2ncc(NC(=O)CC3CCOC3)cc12
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CC1CCOC1)Nc1cnc2oncc2c1
|
<CANONICAL>
CSc1cccc2sc(N(CC[NH+](C)C)C(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)nc12
<RANDOMIZED>
c1ccc(c2nc(N(C(C3CCN(S(c4ccc(Cl)s4)(=O)=O)CC3)=O)CC[NH+](C)C)sc12)SC
|
<CANONICAL>
CC[NH2+]C(C)c1cccc(NC(=O)COC(C)C)c1
<RANDOMIZED>
C(=O)(Nc1cc(C(C)[NH2+]CC)ccc1)COC(C)C
|
<CANONICAL>
Cc1ccc(NC(=O)c2cccc(NC(=O)CCNC(=O)C3CC[NH+](CC(=O)Nc4cc(C(=O)NC5CCCCC5C)ccc4C)CC3)c2C)cc1F
<RANDOMIZED>
C1C[NH+](CC(Nc2cc(C(NC3C(CCCC3)C)=O)ccc2C)=O)CCC1C(=O)NCCC(=O)Nc1c(C)c(ccc1)C(=O)Nc1cc(c(cc1)C)F
|
<SMILES>
CC1(C)c2cc(-c3ccc(-c4ccc5c(c4)C(C)(C)c4cc(-c6cccc(-c7ccccc7)c6)ccc4-5)cc3)ccc2-c2ccc(-c3cccc(-c4ccccc4)c3)cc21
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc([16*])c1 [16*]c1ccc([16*])cc1 [16*]c1ccccc1 [16*]c1ccc2c(c1)C(C)(C)c1cc([16*])ccc1-2
|
<SMILES>
COc1cc(C)ccc1Oc1cc(F)c(Cl)cc1N
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc(F)c(Cl)cc1N [3*]O[3*] [16*]c1ccc(C)cc1[16*] [3*]OC
|
<SMILES>
CCC1CCC(N(C)CCC#N)CC1
<RANDOM_SMILES>
C1CC(N(CCC#N)C)CCC1CC C(#N)CCN(C1CCC(CC)CC1)C C(CN(C1CCC(CC)CC1)C)C#N
<SELFIES>
[C][C][C][C][C][C][Branch1][=Branch2][N][Branch1][C][C][C][C][C][#N][C][C][Ring1][N]
<BRICS>
[8*]CC [15*]C1CCC([15*])CC1 [5*]N([5*])C [4*]CCC#N
<SCAFFOLD>
C1CCCCC1
<TAGS>
ring
|
<SMILES>
C[NH+]1CCC(n2nc(C3CCOC3)nc2C[NH2+]C2CC2)CC1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [9*]n1nc([14*])nc1[14*] [4*]C[8*] [15*]C1CC[NH+](C)CC1 [5*][NH2+][5*] [15*]C1CCOC1
|
<SMILES>
Cc1cc(Cl)ccc1NC(=O)N1CCN(C(=O)C2CC2)CC1
<RANDOM_SMILES>
c1(Cl)ccc(NC(=O)N2CCN(C(C3CC3)=O)CC2)c(C)c1 O=C(N1CCN(CC1)C(=O)C1CC1)Nc1c(C)cc(cc1)Cl N1(C(=O)C2CC2)CCN(C(=O)Nc2ccc(Cl)cc2C)CC1
<SELFIES>
[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C]... |
<SMILES>
Cc1ccc(S(=O)(=O)N=c2ccc(CO[Si](C)(C)C(C)(C)C)c3ccccn23)cc1
<BRICS>
[MASK]
<ANSWER>
[4*]C[8*] [16*]c1ccc(=NS(=O)(=O)c2ccc(C)cc2)n2ccccc12 [3*]O[Si](C)(C)C(C)(C)C
|
<SMILES>
O=C(CCC(=O)c1ccc2c(c1)CCC2)NCCCN1CC[NH+](Cc2ccccc2)CC1
<RANDOM_SMILES>
c1ccccc1C[NH+]1CCN(CC1)CCCNC(CCC(c1ccc2c(c1)CCC2)=O)=O c1cc(ccc1)C[NH+]1CCN(CCCNC(=O)CCC(=O)c2cc3c(CCC3)cc2)CC1 C(NCCCN1CC[NH+](CC1)Cc1ccccc1)(CCC(c1ccc2CCCc2c1)=O)=O
<SELFIES>
[O][=C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][... |
<CANONICAL>
Cc1ccc(C(c2ccccc2F)[NH+]2CCC(C(=O)[O-])CC2)cc1
<RANDOMIZED>
C1CC(CC[NH+]1C(c1ccccc1F)c1ccc(cc1)C)C(=O)[O-]
|
<SMILES>
COc1cc(C[NH+]2CCC(CC(C)C)(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)CC2)ccc1O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C1CC[NH+](Cc2ccccc2)CC1)N1CCc2ncccc2C1
|
<CANONICAL>
CCC1CCC(C([NH3+])Cc2ccc(Br)cc2F)CC1
<RANDOMIZED>
C(C1CCC(CC1)C(Cc1ccc(Br)cc1F)[NH3+])C
|
<SMILES>
COc1ccc(OCCOC(=O)c2cccc(C#N)c2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(OCCOc1ccccc1)c1ccccc1
|
<SMILES>
CCC[NH2+]CCn1cc(S(=O)(=O)NCCC[NH+](C)C)cn1
<RANDOM_SMILES>
S(NCCC[NH+](C)C)(c1cn(CC[NH2+]CCC)nc1)(=O)=O C(C[NH2+]CCC)n1cc(S(=O)(=O)NCCC[NH+](C)C)cn1 c1(S(NCCC[NH+](C)C)(=O)=O)cn(nc1)CC[NH2+]CCC
<SELFIES>
[C][C][C][NH2+1][C][C][N][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][NH1+1][Bra... |
<SMILES>
CN(C(=O)C[NH+](C)Cc1nc(=O)c2ccccc2[nH]1)c1ccccc1C(=O)NCc1ccco1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C[NH2+]Cc1nc(=O)c2ccccc2[nH]1)Nc1ccccc1C(=O)NCc1ccco1
|
<CANONICAL>
CC1(C)c2ccccc2-c2c(-c3nc(C4c5ccccc5-c5ccccc54)c4ccccc4n3)cccc21
<RANDOMIZED>
c1ccc2C(c3c4c(cccc4)nc(n3)-c3c4-c5c(C(C)(C)c4ccc3)cccc5)c3c(-c2c1)cccc3
|
<SMILES>
COC(=O)C(Cc1cc2ccnc(N)c2cc1C(F)(F)F)N1CCC(N(c2cnc(N3CCC3)s2)S(=O)[O-])C1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1C(Nc2cnc(N3CCC3)s2)CCN1CCc1ccc2cnccc2c1
|
<SMILES>
COc1ccccc1C[NH+]1CCc2ccccc2C1CO
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C[NH+]2CCc3ccccc3C2)cc1
|
<SMILES>
CC(=O)c1ccc(NC(=O)CN(C)C2CCC[NH2+]C2)cc1
<BRICS>
[MASK]
<ANSWER>
[6*]C(C)=O [16*]c1ccc([16*])cc1 [5*]N[5*] [15*]C1CCC[NH2+]C1 [5*]N([5*])C [1*]C(=O)C[4*]
|
<SMILES>
CC(C)=CCOc1ccc(C(=O)C=Cc2ccco2)c(O)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C=Cc1ccco1)c1ccccc1
|
<CANONICAL>
Cn1c(-c2ccc3c(c2)C[NH2+]C3)nc2cc(Br)ccc21
<RANDOMIZED>
[NH2+]1Cc2c(cc(cc2)-c2nc3c(n2C)ccc(Br)c3)C1
|
<SMILES>
CCCC1(C(=O)[O-])CC[NH+](Cc2ccc(F)cc2C#N)C1
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]1CCC([15*])([15*])C1 [4*]C[8*] [8*]CCC [6*]C(=O)[O-] [16*]c1ccc(F)cc1C#N
|
<SMILES>
O=C(C(Oc1ccccc1)c1ccccc1)N1CCCC(c2nccs2)C1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCCC([15*])C1 [1*]C(=O)C([4*])[8*] [3*]O[3*] [14*]c1nccs1 [16*]c1ccccc1
|
<SMILES>
CCn1ncc(N)c1C(=O)N1CCCC1C(=O)NC1CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NC1CC1)C1CCCN1C(=O)c1ccn[nH]1
|
<CANONICAL>
CC(C)(C)Cc1nnc(NCc2cc(C#N)cs2)o1
<RANDOMIZED>
c1(CC(C)(C)C)oc(NCc2cc(C#N)cs2)nn1
|
<SMILES>
CCCC1CCCCN1c1c(Cl)cccc1C[NH2+]CC
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(N2CCCCC2)cc1
|
<CANONICAL>
Cc1ccc(-c2noc(CNc3cc(S(=O)(=O)N4CCCCC4)ccc3OC(C)C)n2)cc1
<RANDOMIZED>
N1(CCCCC1)S(=O)(c1cc(c(cc1)OC(C)C)NCc1onc(-c2ccc(C)cc2)n1)=O
|
<SMILES>
Cc1cccc2c1N(C)CC(N1CC[NH2+]CC1)C2
<BRICS>
[MASK]
<ANSWER>
[5*]N1CC[NH2+]CC1 [15*]C1Cc2cccc(C)c2N(C)C1
|
<SMILES>
CC=CC=CC1OC2(CCC(C)C(CC=C(C)C=CC(O)C(C)C=CC(=O)[O-])O2)CCC1CCC(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCC2(CCCCO2)OC1
|
<SMILES>
CCCC(C)[NH+](C)Cc1ccc(NCC)c([N+](=O)[O-])c1
<RANDOM_SMILES>
c1(cc([N+](=O)[O-])c(NCC)cc1)C[NH+](C)C(CCC)C CCNc1ccc(C[NH+](C(C)CCC)C)cc1[N+](=O)[O-] c1c(cc(c(c1)NCC)[N+](=O)[O-])C[NH+](C(C)CCC)C
<SELFIES>
[C][C][C][C][Branch1][C][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring2][N][C][C][C][Branch1][... |
<CANONICAL>
Cc1cccc(NC(=O)C[NH+](CCO)CCCO)c1C
<RANDOMIZED>
OCC[NH+](CC(Nc1cccc(c1C)C)=O)CCCO
|
<SMILES>
CCC(C)Oc1nc(Cl)nc2c1SCC2
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [4*]C(C)CC [14*]c1nc(Cl)nc2c1SCC2
|
<SMILES>
CC(C)(C)c1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3Cc3ccc(Cl)cc3)n2)cc1
<RANDOM_SMILES>
c1cc(C(C)(C)C)ccc1-c1noc(CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)n1 c1(Cl)ccc(Cn2c(c3c(cccc3)nc2SCc2onc(n2)-c2ccc(C(C)(C)C)cc2)=O)cc1 n1(Cc2ccc(cc2)Cl)c(c2ccccc2nc1SCc1onc(n1)-c1ccc(cc1)C(C)(C)C)=O
<SELFIES>
[C][C][Branch1][C][C][Branch... |
<CANONICAL>
CC[NH+]=C(NC1CCS(=O)(=O)C1)NC1CC1C1CCCCC1
<RANDOMIZED>
CC[NH+]=C(NC1C(C2CCCCC2)C1)NC1CCS(=O)(=O)C1
|
<SMILES>
CCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C [16*]c1ccc(Cl)cc1[16*] [4*]CC [16*]c1ccc(Br)cc1 [5*]N[5*] [4*]C[8*] [5*]N([5*])[5*] [3*]OC [1*]C(=O)C[4*] [12*]S(C)(=O)=O
|
<SMILES>
CCC(CC)C(O)CNS(=O)(=O)N1CC(C)CC(C)C1
<BRICS>
[MASK]
<ANSWER>
[5*]NS(=O)(=O)N1CC(C)CC(C)C1 [4*]CC(O)C(CC)CC
|
<SMILES>
COCCN(CCOC)C(=O)CC1CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)n21
<RANDOM_SMILES>
c1(-n2ncc3c(n4C(CC(N(CCOC)CCOC)=O)CSc4nc23)=O)ccc(F)cc1 C(COC)N(CCOC)C(=O)CC1CSc2nc3c(c(n21)=O)cnn3-c1ccc(cc1)F c1(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)N(CCOC)CCOC)ccc(cc1)F
<SELFIES>
[C][O][C][C][N][Branch1][Branch1][C][C][O][C][C][=Branch1][C... |
<CANONICAL>
C[NH+](C)CCCn1ccc2cc(C#N)ccc21
<RANDOMIZED>
c1(C#N)ccc2n(ccc2c1)CCC[NH+](C)C
|
<SMILES>
CCC(C)(C)c1ccc(OCCC[NH2+]C)c(C(C)(C)CC)c1
<RANDOM_SMILES>
C(CC)(C)(C)c1cc(C(C)(C)CC)ccc1OCCC[NH2+]C c1(OCCC[NH2+]C)c(C(C)(C)CC)cc(cc1)C(C)(CC)C CC(c1c(OCCC[NH2+]C)ccc(c1)C(C)(CC)C)(C)CC
<SELFIES>
[C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][C][C][NH2+1][C][C][Branch1][#Bran... |
<SMILES>
CCc1ccc(C(O)C2CCOC3(CCOCC3)C2)cc1
<BRICS>
[MASK]
<ANSWER>
[8*]CC [16*]c1ccc([16*])cc1 [8*]C([8*])O [15*]C1CCOC2(CCOCC2)C1
|
<SMILES>
CN(CC(O)C1CC1)S(=O)(=O)Cc1cccc2cccnc12
<RANDOM_SMILES>
c12cccnc2c(ccc1)CS(=O)(N(CC(O)C1CC1)C)=O CN(S(=O)(Cc1cccc2c1nccc2)=O)CC(C1CC1)O OC(C1CC1)CN(C)S(=O)(=O)Cc1c2c(ccc1)cccn2
<SELFIES>
[C][N][Branch1][O][C][C][Branch1][C][O][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C... |
<CANONICAL>
Cc1nc(Sc2c(F)cc(C(N)=[NH+]O)cc2F)n[nH]1
<RANDOMIZED>
NC(c1cc(F)c(c(c1)F)Sc1nc([nH]n1)C)=[NH+]O
|
<CANONICAL>
COc1ccc2c(c1)C(NC(=O)N1CCC(C3CCOC3)C1)CCO2
<RANDOMIZED>
O1CCC(c2cc(ccc21)OC)NC(=O)N1CC(CC1)C1CCOC1
|
<SMILES>
Cc1ccc(C)c(C=C(C#N)C(=O)NC2CC2)c1
<RANDOM_SMILES>
c1c(cc(C=C(C(NC2CC2)=O)C#N)c(C)c1)C Cc1ccc(C)c(C=C(C#N)C(=O)NC2CC2)c1 C(NC1CC1)(C(C#N)=Cc1cc(ccc1C)C)=O
<SELFIES>
[C][C][=C][C][=C][Branch1][C][C][C][Branch1][P][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][P]
<BRIC... |
<SMILES>
c1ccc(-c2cc(C[NH+]3CCCCC3)no2)cc1
<RANDOM_SMILES>
C1[NH+](CCCC1)Cc1cc(-c2ccccc2)on1 c1(C[NH+]2CCCCC2)noc(-c2ccccc2)c1 [NH+]1(Cc2cc(on2)-c2ccccc2)CCCCC1
<SELFIES>
[C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=N][O][Ring1][N][C][=C][Ring2][Ring1]... |
<SMILES>
O=C1COc2cc(C(=O)NCc3ccc(CN4CCc5ccccc54)cc3)ccc2N1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc2c(c1)OCC(=O)N2 [16*]c1ccc([16*])cc1 [5*]N[5*] [5*]N1CCc2ccccc21 [4*]C[8*] [1*]C([6*])=O
|
<SMILES>
C=CCOc1ccc(C(=O)C=Cc2cc(OC(C)(C)C)cc(OC(C)(C)C)c2CCC)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C=Cc1ccccc1)c1ccccc1
|
<CANONICAL>
Cn1nnc(COc2cncc(C#CCCl)c2)n1
<RANDOMIZED>
C(CCl)#Cc1cncc(OCc2nnn(C)n2)c1
|
<SMILES>
COc1ccc(CC(=O)NCCCC(CCC[NH+]2CCCCC23CCc2cc(OC)c(OC)cc2C3)(c2ccc(F)cc2)c2ccc(F)cc2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cc1ccccc1)NCCCC(CCC[NH+]1CCCCC12CCc1ccccc1C2)(c1ccccc1)c1ccccc1
|
<SMILES>
CCCC1CC1NC(=[NH+]CC)N1CCC(OCC2CCCC2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
[NH+]=C(NC1CC1)N1CCC(OCC2CCCC2)CC1
|
<SMILES>
CC(=CC1CC(C)=CC(=O)O1)CCCC(CO)C1=CC(=O)C(C)(C)O1
<RANDOM_SMILES>
C1(C=C(C(CO)CCCC(=CC2CC(=CC(O2)=O)C)C)OC1(C)C)=O C1(=O)C=C(C)CC(C=C(CCCC(CO)C2=CC(=O)C(O2)(C)C)C)O1 C1(C(=O)C=C(O1)C(CO)CCCC(=CC1CC(=CC(=O)O1)C)C)(C)C
<SELFIES>
[C][C][=Branch1][S][=C][C][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][Ring1][... |
<SMILES>
Cc1nnc(SCC(=O)N2CC(C(=O)[O-])C(c3ccccc3)C2)s1
<RANDOM_SMILES>
C([O-])(C1CN(C(CSc2nnc(s2)C)=O)CC1c1ccccc1)=O c1cccc(c1)C1CN(C(=O)CSc2sc(nn2)C)CC1C(=O)[O-] C1(C(=O)[O-])CN(C(=O)CSc2nnc(s2)C)CC1c1ccccc1
<SELFIES>
[C][C][=N][N][=C][Branch2][Ring1][#C][S][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][=Br... |
<SMILES>
O=C(NC(Cc1ccc(-c2ccccc2)cc1)CC(CO)C(=O)[O-])c1cc(-c2ccccc2Cl)n[nH]1
<RANDOM_SMILES>
c1cc(ccc1-c1ccccc1)CC(NC(=O)c1[nH]nc(-c2ccccc2Cl)c1)CC(C([O-])=O)CO C(C(C(=O)[O-])CO)C(Cc1ccc(cc1)-c1ccccc1)NC(=O)c1[nH]nc(c1)-c1ccccc1Cl c1ccc(c(-c2cc([nH]n2)C(=O)NC(CC(C(=O)[O-])CO)Cc2ccc(cc2)-c2ccccc2)c1)Cl
<SELFIES>
[O][... |
<SMILES>
O=C(Nc1cccc(N2CCOCC2)c1)C(=O)NC1CCc2c(Cl)cccc21
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1cccc(N2CCOCC2)c1)C(=O)NC1CCc2ccccc21
|
<SMILES>
CC1CC(C[NH3+])(OC(C)C(C)O)CS1
<BRICS>
[MASK]
<ANSWER>
[4*]C(C)C(C)O [3*]O[3*] [15*]C1([15*])CSC(C)C1 [4*]C1([15*])CSC(C)C1 [8*]C[NH3+]
|
<SMILES>
CCn1ncc(C=C2CCCC3=C2OC([NH3+])=C(C#N)C3c2cnn(CC)c2C)c1C
<RANDOM_SMILES>
C(#N)C1=C([NH3+])OC2C(CCCC=2C1c1c(n(CC)nc1)C)=Cc1cnn(CC)c1C C1C(=Cc2c(n(nc2)CC)C)C2OC(=C(C#N)C(C=2CC1)c1cnn(CC)c1C)[NH3+] C1(=C(OC2C(=Cc3c(C)n(nc3)CC)CCCC=2C1c1c(n(CC)nc1)C)[NH3+])C#N
<SELFIES>
[C][C][N][N][=C][C][Branch2][Ring2][Ring1]... |
<SMILES>
CCc1cc(O)cc(-c2ccc(O)cc2C(=Nc2ccc(-c3noc(C)n3)cc2)C(=NC(=O)OC)SC)c1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)N=C(SC)C(=Nc1ccc([16*])cc1)c1cc(O)ccc1[16*] [16*]c1cc([16*])cc(O)c1 [8*]CC [14*]c1noc(C)n1 [3*]OC
|
<SMILES>
Cc1cc(F)c(COc2nsc(NC(=O)NCC(O)CC(=O)[O-])c2C(N)=O)c(F)c1
<BRICS>
[MASK]
<ANSWER>
[4*]CC(O)CC(=O)[O-] [16*]c1c(F)cc(C)cc1F [3*]O[3*] [6*]C(N)=O [5*]N[5*] [4*]C[8*] [1*]C([1*])=O [14*]c1nsc([14*])c1[16*]
|
<SMILES>
CS(=O)(=O)c1ccc(-n2nnnc2Cn2cnc3sc4c(c3c2=O)CCC4)cc1
<RANDOM_SMILES>
c1(-n2c(Cn3c(=O)c4c5c(sc4nc3)CCC5)nnn2)ccc(S(=O)(=O)C)cc1 S(c1ccc(cc1)-n1c(nnn1)Cn1c(c2c3c(CCC3)sc2nc1)=O)(C)(=O)=O c1c(ccc(S(=O)(=O)C)c1)-n1nnnc1Cn1cnc2sc3CCCc3c2c1=O
<SELFIES>
[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2... |
<SMILES>
CC1C[NH+](C)CC1C(=O)NC1CC1
<RANDOM_SMILES>
C1(C(=O)NC2CC2)C[NH+](C)CC1C C1C(C)C(C[NH+]1C)C(=O)NC1CC1 C1CC1NC(=O)C1C[NH+](C)CC1C
<SELFIES>
[C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1]
<BRICS>
[5*]N[5*] [1*]C([6*])=O [15*]C1CC1 [15*]C1C[NH+](C)CC1C
<SC... |
<CANONICAL>
COc1ccccc1-c1ncc(NCC[NH3+])c(C2CCCC2)n1
<RANDOMIZED>
O(C)c1c(cccc1)-c1ncc(c(n1)C1CCCC1)NCC[NH3+]
|
<SMILES>
CCCC1NC(=O)N(CCCOc2ccc(N)cc2)C1=O
<BRICS>
[MASK]
<ANSWER>
[4*]CCC[8*] [3*]O[3*] [8*]CCC [10*]N1C(=O)NC([13*])C1=O [16*]c1ccc(N)cc1
|
<SMILES>
Nc1c(Cl)cnn1-c1ccc(Cl)cc1Cl
<BRICS>
[MASK]
<ANSWER>
[9*]n1ncc(Cl)c1N [16*]c1ccc(Cl)cc1Cl
|
<SMILES>
CC(C)C([NH2+]C1CCc2sc(Cl)cc21)c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C[NH2+]C2CCc3sccc32)cc1
|
<SMILES>
CC1CSCCN1C(=O)C(C)(C)[NH3+]
<RANDOM_SMILES>
C1SCC(C)N(C(C([NH3+])(C)C)=O)C1 [NH3+]C(C)(C(=O)N1C(C)CSCC1)C N1(CCSCC1C)C(=O)C(C)(C)[NH3+]
<SELFIES>
[C][C][C][S][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][NH3+1]
<BRICS>
[1*]C(=O)C(C)(C)[NH3+] [5*]N1CCSCC1C
<SCAFFOLD>
C1CSC... |
<CANONICAL>
CCc1ccc(N2CC(C(=O)NCc3ccc(NC(=O)C(C)C)cc3)CC2=O)cc1
<RANDOMIZED>
CCc1ccc(cc1)N1CC(C(=O)NCc2ccc(cc2)NC(=O)C(C)C)CC1=O
|
<SMILES>
Cc1cccc(OCC(=O)Nc2nc(-c3ccc4oc(=O)[nH]c4c3)cs2)c1C
<BRICS>
[MASK]
<ANSWER>
[14*]c1csc([14*])n1 [16*]c1cccc(C)c1C [3*]O[3*] [16*]c1ccc2oc(=O)[nH]c2c1 [5*]N[5*] [1*]C(=O)C[4*]
|
<SMILES>
CCC(C)CC(=O)c1cnc2ccccc2n1
<RANDOM_SMILES>
c1cc2c(ncc(C(CC(CC)C)=O)n2)cc1 c1ccc2c(c1)nc(C(=O)CC(CC)C)cn2 c1c(nc2ccccc2n1)C(=O)CC(C)CC
<SELFIES>
[C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2]
<BRICS>
[14*]c1cnc2ccccc2n1 [6*]C(=O)CC(C)CC
... |
<SMILES>
CNC(=O)c1cccc(NC(=O)C(C)[NH+]2CCC(C(=O)NCCC(=O)Nc3cc(NC(=O)c4cccc(F)c4)ccc3F)CC2)c1C
<BRICS>
[MASK]
<ANSWER>
[5*]NC [1*]C(=O)C([4*])C [5*][NH+]1CCC([15*])CC1 [16*]c1cccc([16*])c1C [16*]c1cccc(F)c1 [5*]N[5*] [1*]C(=O)CC[4*] [16*]c1ccc(F)c([16*])c1 [1*]C([6*])=O
|
<SMILES>
CCCCN(CC)c1ccc(C(=O)[O-])cc1NS(=O)(=O)c1ccc(C)c(C)c1
<RANDOM_SMILES>
c1(N(CC)CCCC)ccc(C([O-])=O)cc1NS(=O)(c1cc(C)c(C)cc1)=O Cc1cc(ccc1C)S(=O)(Nc1c(ccc(c1)C([O-])=O)N(CCCC)CC)=O c1c(C)c(cc(c1)S(=O)(Nc1cc(C([O-])=O)ccc1N(CCCC)CC)=O)C
<SELFIES>
[C][C][C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][=Bran... |
<SMILES>
O=C(Nc1cccnc1)C1=NCCCc2ccc(-c3cncc(C(=O)NC4CCCCC4)c3)cc21
<RANDOM_SMILES>
C1(CCCCC1)NC(=O)c1cc(cnc1)-c1ccc2CCCN=C(c2c1)C(=O)Nc1cnccc1 c1c(C(=O)NC2CCCCC2)cncc1-c1ccc2c(c1)C(=NCCC2)C(Nc1cnccc1)=O C1(CCCCC1)NC(=O)c1cc(cnc1)-c1cc2C(C(Nc3cnccc3)=O)=NCCCc2cc1
<SELFIES>
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][... |
<SMILES>
COc1cc(Cl)ccc1C(=O)N(C)C(C)(C)C(=O)[O-]
<RANDOM_SMILES>
c1cc(cc(OC)c1C(=O)N(C(C)(C)C(=O)[O-])C)Cl c1cc(c(OC)cc1Cl)C(=O)N(C)C(C)(C(=O)[O-])C CC(N(C(c1c(OC)cc(Cl)cc1)=O)C)(C)C(=O)[O-]
<SELFIES>
[C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C]... |
<SMILES>
CC(C)N(CCOCCO)C(=O)Nc1cc(Cl)c(Cl)cn1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccncc1
|
<SMILES>
COC(OC)(c1ccc(O)cc1)c1ccc(O)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(O)cc1 [3*]OC [4*]C([4*])([8*])[8*]
|
<SMILES>
CCOc1ccc(C(=CC2CCOCC2)c2ccc(C3CC3)c(=O)[nH]2)cc1
<RANDOM_SMILES>
c1(C(=CC2CCOCC2)c2[nH]c(c(C3CC3)cc2)=O)ccc(cc1)OCC c1(ccc(OCC)cc1)C(c1ccc(C2CC2)c([nH]1)=O)=CC1CCOCC1 O1CCC(CC1)C=C(c1[nH]c(=O)c(cc1)C1CC1)c1ccc(cc1)OCC
<SELFIES>
[C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][#Branch2][=C][C][C][C][... |
<SMILES>
CCNC(=[NH+]Cc1ccccc1C)N1CCC(C)C(n2ccnc2)C1
<RANDOM_SMILES>
C(C)NC(=[NH+]Cc1ccccc1C)N1CCC(C)C(n2ccnc2)C1 c1c(C)c(C[NH+]=C(N2CC(n3ccnc3)C(CC2)C)NCC)ccc1 CC1C(n2ccnc2)CN(C(=[NH+]Cc2ccccc2C)NCC)CC1
<SELFIES>
[C][C][N][C][=Branch1][N][=NH1+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][Branch1][C][C]... |
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