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<SMILES>
CCOc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5cccc(C)c5)no4)C3C2=O)cc1
<RANDOM_SMILES>
c1(C)cc(ccc1)-c1noc(n1)CN1N=NC2C1C(=O)N(C2=O)c1ccc(OCC)cc1 c1(cccc(c1)C)-c1noc(CN2C3C(N=N2)C(N(C3=O)c2ccc(OCC)cc2)=O)n1 O=C1N(c2ccc(OCC)cc2)C(=O)C2C1N(Cc1nc(no1)-c1cc(ccc1)C)N=N2
<SELFIES>
[C][C][O][C][=C][C][=C][Branch2][Ring2][O][N][... |
<SMILES>
O=C([O-])Cc1cc2c(Cl)cccn2c1
<RANDOM_SMILES>
n12c(cc(CC([O-])=O)c1)c(Cl)ccc2 c1cc(c2n(cc(c2)CC(=O)[O-])c1)Cl O=C([O-])Cc1cc2c(cccn2c1)Cl
<SELFIES>
[O][=C][Branch1][C][O-1][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][N][Ring1][#Branch1][C][=Ring1][#Branch2]
<BRICS>
[8*]CC(=O)[O-] [16*]c1cc2c(Cl)cccn2c1
<SCAF... |
<SMILES>
CCC1CCCC(C[NH3+])(N2CCCC([NH+](C)C)C2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCCC(N2CCCCC2)CC1
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<SMILES>
Cc1ccc2c3c1OC1C(OC(=O)CC4OC(C)(C)OC4=O)=CCC4(OC(=O)CC5OC(C)(C)OC5=O)C(C2)[NH+](C)CCC314
<RANDOM_SMILES>
O1C(C(OC1(C)C)CC(=O)OC12C3Cc4c5C2(C(Oc5c(cc4)C)C(=CC1)OC(CC1OC(C)(C)OC1=O)=O)CC[NH+]3C)=O C12(C34c5c(ccc(c5OC3C(=CC1)OC(=O)CC1OC(OC1=O)(C)C)C)CC2[NH+](C)CC4)OC(=O)CC1OC(C)(C)OC1=O O1C(OC(C1=O)CC(=O)OC1=CCC... |
<SMILES>
CNc1nc2[nH]c(-c3cccc(C(CCCOC)NC(=O)Cc4cn(C)cn4)n3)cc2c2c1ncn2C
<RANDOM_SMILES>
C(CCCOC)(NC(=O)Cc1cn(cn1)C)c1cccc(n1)-c1cc2c([nH]1)nc(NC)c1c2n(cn1)C n1(c2c(nc1)c(nc1[nH]c(-c3cccc(C(CCCOC)NC(=O)Cc4cn(cn4)C)n3)cc21)NC)C c12c(cc([nH]2)-c2nc(ccc2)C(CCCOC)NC(=O)Cc2ncn(C)c2)c2n(C)cnc2c(NC)n1
<SELFIES>
[C][N][C][=N... |
<SMILES>
COc1ccc2nc(Nc3ncnc(N4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)c3[N+](=O)[O-])sc2c1
<RANDOM_SMILES>
c1ccccc1C([NH+]1CCN(CC1)c1c([N+](=O)[O-])c(Nc2sc3c(ccc(OC)c3)n2)ncn1)c1ccccc1 C1CN(CC[NH+]1C(c1ccccc1)c1ccccc1)c1ncnc(c1[N+](=O)[O-])Nc1nc2ccc(OC)cc2s1 n1cnc(c(c1N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)[N+](=O)[O-])Nc1nc2c(s1... |
<SMILES>
Cc1ccc(C(=O)C(C)[NH2+]CC(=O)[O-])cc1C
<RANDOM_SMILES>
O=C(C[NH2+]C(C(=O)c1ccc(C)c(C)c1)C)[O-] c1(ccc(C(C(C)[NH2+]CC([O-])=O)=O)cc1C)C C(c1ccc(c(c1)C)C)(=O)C([NH2+]CC(=O)[O-])C
<SELFIES>
[C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][Branch1][C][C][NH2+1][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][#C][C... |
<CANONICAL>
Cn1cc(CC(=O)CS(C)(=O)=O)cn1
<RANDOMIZED>
C(S(=O)(=O)C)C(Cc1cnn(C)c1)=O
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<SMILES>
O=C(NC1c2ccccc2Oc2ccccc21)c1ccccc1O
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1O [5*]NC1c2ccccc2Oc2ccccc21 [1*]C([6*])=O
|
<CANONICAL>
COc1cc(-c2cc(=O)c3ccccc3o2)c(O)c(OC)c1OC
<RANDOMIZED>
c12ccccc2oc(cc1=O)-c1c(O)c(c(OC)c(c1)OC)OC
|
<SMILES>
COc1cccc(NC(=O)C[NH2+]CC2(C)CCOCC2)c1
<RANDOM_SMILES>
C(C1(C)CCOCC1)[NH2+]CC(=O)Nc1cc(ccc1)OC N(C(C[NH2+]CC1(C)CCOCC1)=O)c1cc(ccc1)OC c1ccc(cc1NC(C[NH2+]CC1(CCOCC1)C)=O)OC
<SELFIES>
[C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][NH2+1][C][C][Branch1][C][C][C][C][O][C][C][Ring1][#Br... |
<SMILES>
C[NH+](CC(N)=[NH+]O)Cc1cc(F)cc(F)c1
<BRICS>
[MASK]
<ANSWER>
[4*]CC(N)=[NH+]O [4*]C[8*] [5*][NH+]([5*])C [16*]c1cc(F)cc(F)c1
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<CANONICAL>
O=C(Nc1cccc(Cl)c1Cl)C(Sc1ccccc1)c1ccccc1
<RANDOMIZED>
C(Nc1cccc(c1Cl)Cl)(C(Sc1ccccc1)c1ccccc1)=O
|
<SMILES>
O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(C(=O)NC2CCCCC2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cc1ccccc1)NC(=S)Nc1ccc(C(=O)NC2CCCCC2)cc1
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<CANONICAL>
CCOCCN(CC)C(C[NH3+])c1cc(Cl)cs1
<RANDOMIZED>
c1c(C(N(CCOCC)CC)C[NH3+])scc1Cl
|
<SMILES>
CC(NC(=O)C1CCCO1)c1nnnn1-c1cccc(Br)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1nnnn1-c1ccccc1)C1CCCO1
|
<CANONICAL>
CC(=O)Nc1ccc(CC(=O)NCC(C)(C)[NH+]2CCCCC2)cc1
<RANDOMIZED>
[NH+]1(CCCCC1)C(C)(C)CNC(=O)Cc1ccc(NC(=O)C)cc1
|
<CANONICAL>
Nc1nc(=O)c2nc(N)n(-c3cccc(CO)c3)c2[nH]1
<RANDOMIZED>
c1(N)n(-c2cc(CO)ccc2)c2c(n1)c(nc([nH]2)N)=O
|
<SMILES>
CC([NH3+])c1nnc(-c2cc(Br)ccc2F)o1
<RANDOM_SMILES>
c1c(c(cc(c1)Br)-c1nnc(o1)C(C)[NH3+])F [NH3+]C(C)c1oc(nn1)-c1c(F)ccc(c1)Br c1(F)ccc(Br)cc1-c1oc(C([NH3+])C)nn1
<SELFIES>
[C][C][Branch1][C][NH3+1][C][=N][N][=C][Branch1][=N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F][O][Ring1][=N]
<BRICS>
[8*]C... |
<SMILES>
Cc1ccc(NS(=O)(=O)c2ccc(C#N)nc2)cc1
<RANDOM_SMILES>
S(=O)(c1ccc(C#N)nc1)(=O)Nc1ccc(cc1)C c1c(ccc(c1)C)NS(=O)(=O)c1cnc(C#N)cc1 c1cc(ccc1NS(=O)(c1ccc(nc1)C#N)=O)C
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][N][=C][Ring1][Bran... |
<CANONICAL>
CCC[NH2+]CC(C)OCCC(C)C
<RANDOMIZED>
C(C(C)C)COC(C[NH2+]CCC)C
|
<SMILES>
OCC1CCCCC1[NH2+]Cc1nc(-c2ccccc2)cs1
<BRICS>
[MASK]
<ANSWER>
[8*]CO [14*]c1csc([14*])n1 [15*]C1CCCCC1[15*] [4*]C[8*] [16*]c1ccccc1 [5*][NH2+][5*]
|
<CANONICAL>
OCc1ccc(Cl)c(Cl)c1O
<RANDOMIZED>
c1cc(Cl)c(Cl)c(O)c1CO
|
<CANONICAL>
CCCNC(=O)CNC(=O)CCc1c(C)nc2cc(C)nn2c1C
<RANDOMIZED>
n1c(C)cc2n1c(C)c(c(C)n2)CCC(NCC(NCCC)=O)=O
|
<SMILES>
Cc1ccc(NC(=O)COc2cccc(C[NH2+]C3C4CC5CC(C4)CC3C5)c2)cc1
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [16*]c1cccc([16*])c1 [15*]C1C2CC3CC(C2)CC1C3 [5*]N[5*] [4*]C[8*] [5*][NH2+][5*] [16*]c1ccc(C)cc1 [1*]C(=O)C[4*]
|
<SMILES>
COC(C)(C)CC(C)NC(=O)N1CCC(CO)CC1
<RANDOM_SMILES>
O(C(C)(C)CC(NC(N1CCC(CO)CC1)=O)C)C C1CN(C(NC(C)CC(C)(OC)C)=O)CCC1CO C(CC(C)(OC)C)(C)NC(=O)N1CCC(CC1)CO
<SELFIES>
[C][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2]
<BRIC... |
<SMILES>
CC(Nc1ccc(N2CCOCC2C)cc1)c1cccc(CO)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CNc2ccc(N3CCOCC3)cc2)cc1
|
<SMILES>
CC[NH+]1CCN(c2c([N+](=O)[O-])cc(C(=O)[O-])cc2[N+](=O)[O-])CC1
<BRICS>
[MASK]
<ANSWER>
[4*]CC [6*]C(=O)[O-] [5*]N1CC[NH+]([5*])CC1 [16*]c1cc([N+](=O)[O-])c([16*])c([N+](=O)[O-])c1
|
<SMILES>
O=C(C[NH+]1CCN(c2ccnc3nncn23)CC1)Nc1ccc(Cl)cn1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccnc2nncn12 [14*]c1ccc(Cl)cn1 [5*]N1CC[NH+]([5*])CC1 [5*]N[5*] [1*]C(=O)C[4*]
|
<SMILES>
O=C(CSCc1c(Cl)cccc1Cl)NCCCN1CCCc2ccccc21
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CSCc1ccccc1)NCCCN1CCCc2ccccc21
|
<CANONICAL>
COc1cccc(CNC(=O)c2cccc(N3CC[NH2+]C(c4ccccc4)C3)n2)c1
<RANDOMIZED>
c1cc(nc(c1)N1CC([NH2+]CC1)c1ccccc1)C(=O)NCc1cccc(c1)OC
|
<CANONICAL>
CCC1CCCC(n2ccc3c(Cl)cccc32)C1
<RANDOMIZED>
c12ccn(c1cccc2Cl)C1CCCC(C1)CC
|
<SMILES>
Cn1cncc1CSc1cccc(N)c1
<BRICS>
[MASK]
<ANSWER>
[11*]S[11*] [4*]C[8*] [16*]c1cccc(N)c1 [14*]c1cncn1C
|
<CANONICAL>
COC1(C(=O)NCc2cnn(-c3ccccc3)c2)CC[NH2+]CC1
<RANDOMIZED>
c1ccccc1-n1ncc(c1)CNC(=O)C1(CC[NH2+]CC1)OC
|
<SMILES>
B[P+](c1ccccc1)(c1ccccc1)C(Cc1ccccc1)C(=O)N(C)C(CO)c1ccccc1
<RANDOM_SMILES>
c1ccc(cc1)C(N(C(C(Cc1ccccc1)[P+](c1ccccc1)(B)c1ccccc1)=O)C)CO c1ccccc1[P+](c1ccccc1)(B)C(Cc1ccccc1)C(=O)N(C(CO)c1ccccc1)C c1(ccccc1)CC([P+](c1ccccc1)(c1ccccc1)B)C(=O)N(C(c1ccccc1)CO)C
<SELFIES>
[B][P+1][Branch1][=Branch2][C][=C][C][... |
<SMILES>
CN(CC1([NH3+])CCOCC1)C1CCC(C)(C)CC1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCC(C)(C)CC1 [4*]C[8*] [5*]N([5*])C [15*]C1([NH3+])CCOCC1
|
<SMILES>
O=C([O-])c1cccc(C2(F)CCSC2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C2CCSC2)cc1
|
<SMILES>
COC(=O)c1ccc(F)c(Cn2c([N+](=O)[O-])cnc2C)c1
<RANDOM_SMILES>
c1(cc(Cn2c([N+](=O)[O-])cnc2C)c(cc1)F)C(=O)OC Fc1c(cc(cc1)C(OC)=O)Cn1c(C)ncc1[N+]([O-])=O C(c1c(F)ccc(C(=O)OC)c1)n1c(C)ncc1[N+]([O-])=O
<SELFIES>
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][P][C][N][C][Branch1][=Branch1][N+1... |
<SMILES>
Fc1ccccc1Nc1cc2c(nn1)CC[NH2+]C2
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [14*]c1cc2c(nn1)CC[NH2+]C2 [16*]c1ccccc1F
|
<SMILES>
CC(=O)c1ccc(Nc2cc(C(=O)N3c4ccccc4CC3C)nc(C)n2)cc1
<RANDOM_SMILES>
Cc1nc(Nc2ccc(cc2)C(=O)C)cc(C(=O)N2C(Cc3ccccc32)C)n1 c1ccc2c(CC(C)N2C(c2cc(nc(n2)C)Nc2ccc(C(C)=O)cc2)=O)c1 c1cc(ccc1Nc1nc(nc(C(N2C(Cc3ccccc23)C)=O)c1)C)C(C)=O
<SELFIES>
[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=C][C][... |
<CANONICAL>
O=C(C[NH+]1CCC(NC(=O)c2cccs2)CC1)Nc1ccc(F)c(F)c1
<RANDOMIZED>
Fc1cc(ccc1F)NC(=O)C[NH+]1CCC(CC1)NC(=O)c1cccs1
|
<CANONICAL>
Cc1cc(C2=NNC(=[NH+]c3c(C)n(C)n(-c4ccccc4)c3=O)SC2)c(C)n1Cc1ccccc1
<RANDOMIZED>
[NH+](c1c(n(-c2ccccc2)n(C)c1C)=O)=C1SCC(c2c(C)n(c(C)c2)Cc2ccccc2)=NN1
|
<SMILES>
Cn1cc(CC[NH3+])c(-c2ccc(Cl)cc2)n1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(Cl)cc1 [8*]CC[NH3+] [14*]c1nn(C)cc1[16*]
|
<CANONICAL>
N#CC(=CNc1cc(Cl)ccn1)C(=O)NCCc1ccccc1
<RANDOMIZED>
c1cccc(c1)CCNC(=O)C(=CNc1cc(Cl)ccn1)C#N
|
<SMILES>
C#CCCC[NH2+]CC(=O)NC(C)(C)C
<BRICS>
[MASK]
<ANSWER>
[4*]CCCC#C [5*]N[5*] [5*][NH2+][5*] [4*]C(C)(C)C [1*]C(=O)C[4*]
|
<SMILES>
C=C(CNC(=O)OC(C)(C)C)C(F)(F)C(=O)c1cccnc1Cl
<RANDOM_SMILES>
N(CC(C(C(=O)c1c(nccc1)Cl)(F)F)=C)C(OC(C)(C)C)=O n1c(c(ccc1)C(=O)C(C(CNC(=O)OC(C)(C)C)=C)(F)F)Cl N(CC(C(F)(F)C(c1c(Cl)nccc1)=O)=C)C(=O)OC(C)(C)C
<SELFIES>
[C][=C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch... |
<SMILES>
COC(=O)C1(C)CCC2(C)CCC3(C)C(=O)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(C)=O)C(C)(C)C1C4
<RANDOM_SMILES>
COC(C1(C)CCC2(C)C(C1)C1(C(C)(C(C3=C(C4(C)CCC(OC(C)=O)C(C)(C4C3)C)CC1)=O)CC2)C)=O C1CC2(C)C3CC(C)(CCC3(CCC2(C)C(=O)C2CC3C(C(OC(C)=O)CCC3(C1=2)C)(C)C)C)C(OC)=O C1C2(C(C3C(C1)(C)CCC(C(=O)OC)(C3)C)(C)CCC1C3(C(C(C)(C(OC(C... |
<SMILES>
Cc1cc(C)c(N2COc3c(ccc4c3CN(c3c(C)cc(C)cc3C)CO4)C2)c(C)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1c(C)cc(C)cc1C [5*]N1COc2c(ccc3c2CN([5*])CO3)C1
|
<CANONICAL>
CC(O)CCN(C)c1c(F)cc(C[NH2+]C2CC2)cc1F
<RANDOMIZED>
C(O)(CCN(c1c(cc(C[NH2+]C2CC2)cc1F)F)C)C
|
<CANONICAL>
CC[NH2+]C(C)c1cccc(F)c1N1CC(C)OC(CO)C1
<RANDOMIZED>
c1c(C(C)[NH2+]CC)c(c(cc1)F)N1CC(OC(CO)C1)C
|
<SMILES>
CC1(C)c2ccc(-c3cccc(-c4ccccccc(-c5cccc6ccccc56)c5ccccc45)c3)cc2-c2cc3ccc4c5ccccc5sc4c3cc21
<RANDOM_SMILES>
c1c2C(c3cc4c(ccc5c4sc4c5cccc4)cc3-c2cc(c1)-c1cccc(-c2c3ccccc3c(cccccc2)-c2c3c(cccc3)ccc2)c1)(C)C c12sc3ccccc3c1ccc1cc3-c4c(ccc(c4)-c4cc(-c5c6c(cccc6)c(cccccc5)-c5cccc6c5cccc6)ccc4)C(C)(c3cc21)C c12c3cc4... |
<SMILES>
CC[NH2+]Cc1ccc(N(C)CCCCCO)cc1Br
<RANDOM_SMILES>
CC[NH2+]Cc1ccc(N(CCCCCO)C)cc1Br CN(CCCCCO)c1cc(Br)c(cc1)C[NH2+]CC C(CCCCO)N(c1ccc(c(Br)c1)C[NH2+]CC)C
<SELFIES>
[C][C][NH2+1][C][C][=C][C][=C][Branch1][O][N][Branch1][C][C][C][C][C][C][C][O][C][=C][Ring1][=C][Br]
<BRICS>
[4*]CCCCCO [4*]CC [16*]c1ccc([16*])c(B... |
<SMILES>
Cc1cc(N(c2ccccc2)c2ccc3cc4c(cc3c2)C2(c3ccccc3-c3c2ccc2ccccc32)c2c-4ccc3cc(N(c4ccccc4)c4cc(C)c(C)c(C)c4)ccc23)cc(C)c1C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)C2(c3ccccc3-c3c2ccc2ccccc32)c2c-4ccc3cc(N(c4ccccc4)c4ccccc4)ccc23)cc1
|
<SMILES>
Nc1cccc(OCC[NH+](CCCl)CCCl)c1
<BRICS>
[MASK]
<ANSWER>
[4*]CCCl [3*]O[3*] [5*][NH+]([5*])[5*] [4*]CC[4*] [16*]c1cccc(N)c1
|
<CANONICAL>
CN(CC(=O)NC1CC1)c1ccc(S(C)(=O)=O)cc1N
<RANDOMIZED>
CN(c1c(cc(S(C)(=O)=O)cc1)N)CC(NC1CC1)=O
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<SMILES>
COC(=O)C(O)C1CC2CCC1C2
<SCAFFOLD>
[MASK]
<ANSWER>
C1CC2CCC1C2
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<SMILES>
CC(=NNC(=O)CCCCCN1C(=O)C=CC1=O)c1ccc(C(=O)[O-])cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCCCCN1C(=O)C=CC1=O)NN=Cc1ccccc1
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<SMILES>
CCC1(C)C2CC3CC2C1(C)CC(C)C3C(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
C1CC2CC3CC(C1)C3C2
|
<CANONICAL>
Cc1ccc2occ(C=CC(=O)N3CCc4noc(-c5ccc(Cl)cc5)c4C3)c(=O)c2c1
<RANDOMIZED>
C(c1c(=O)c2cc(ccc2oc1)C)=CC(=O)N1CCc2noc(c2C1)-c1ccc(Cl)cc1
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<SMILES>
CCCNC(=O)NC(=O)CSc1nnnn1-c1ccc(C)cc1
<BRICS>
[MASK]
<ANSWER>
[11*]S[11*] [5*]N[5*] [4*]CCC [16*]c1ccc(C)cc1 [1*]C([1*])=O [9*]n1nnnc1[14*] [1*]C(=O)C[4*]
|
<CANONICAL>
CCCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)NNC(=O)c2ccccc2Cl)cc1
<RANDOMIZED>
C(CCC(=O)NNC(=O)c1ccccc1Cl)C(OCC(=O)Nc1ccc(cc1)C(OCCC)=O)=O
|
<SMILES>
N#CC1=CC(N)(C#N)N(c2c(Cl)cc(C(F)(F)F)cc2Cl)N1
<SCAFFOLD>
[MASK]
<ANSWER>
C1=CNN(c2ccccc2)C1
|
<CANONICAL>
O=C([O-])c1ccc(Br)c(NC(=O)c2ccoc2Cl)c1
<RANDOMIZED>
Clc1occc1C(=O)Nc1cc(ccc1Br)C(=O)[O-]
|
<CANONICAL>
CCNC(=O)C1=C(C)N=C2C=C(CC3=C(C)C(c4ccc(C)cc4)C(=O)C3)C(=O)C2C1c1ccc(C)cc1
<RANDOMIZED>
C1(CC2=C(C(C(=O)C2)c2ccc(C)cc2)C)=CC2=NC(C)=C(C(C2C1=O)c1ccc(cc1)C)C(=O)NCC
|
<SMILES>
CC#CCCOc1ccc(C)cc1Br
<RANDOM_SMILES>
O(CCC#CC)c1ccc(cc1Br)C C(COc1ccc(C)cc1Br)C#CC c1(C)ccc(c(Br)c1)OCCC#CC
<SELFIES>
[C][C][#C][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Br]
<BRICS>
[4*]CCC#CC [16*]c1ccc(C)cc1Br [3*]O[3*]
<SCAFFOLD>
c1ccccc1
<TAGS>
aromatic ring
|
<SMILES>
CCc1nc2nc(C)cc(NCCc3ccc(Cl)cc3)n2n1
<RANDOM_SMILES>
C(Cc1ccc(cc1)Cl)Nc1cc(C)nc2n1nc(n2)CC c1(C)nc2n(nc(n2)CC)c(NCCc2ccc(Cl)cc2)c1 c1(C)cc(n2c(nc(n2)CC)n1)NCCc1ccc(Cl)cc1
<SELFIES>
[C][C][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Rin... |
<SMILES>
CCN(CCC#N)c1ccc(C[NH2+]CCNC(C)=O)c(C)c1
<BRICS>
[MASK]
<ANSWER>
[4*]CCC#N [16*]c1ccc([16*])c(C)c1 [4*]CC [1*]C(C)=O [5*]N[5*] [4*]CC[4*] [4*]C[8*] [5*][NH2+][5*] [5*]N([5*])[5*]
|
<SMILES>
CS(=O)(=O)c1ccc(-c2nnc(C#Cc3nnc(-c4cc[nH]c(=O)c4)o3)n2-c2ccccc2Cl)nc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1cc(-c2nnc(C#Cc3nnc(-c4ccccn4)n3-c3ccccc3)o2)cc[nH]1
|
<SMILES>
O=S(=O)(c1ccccc1OC(F)(F)F)N1CCC(O)CC1
<RANDOM_SMILES>
c1cccc(c1OC(F)(F)F)S(N1CCC(O)CC1)(=O)=O C(Oc1ccccc1S(=O)(N1CCC(O)CC1)=O)(F)(F)F c1ccc(S(=O)(N2CCC(CC2)O)=O)c(c1)OC(F)(F)F
<SELFIES>
[O][=S][=Branch1][C][=O][Branch2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F][N... |
<SMILES>
CCCCn1c(SC(C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)nc2ccccc2c1=O
<BRICS>
[MASK]
<ANSWER>
[9*]n1c([14*])nc2ccccc2c1=O [14*]c1ccco1 [11*]S[11*] [14*]c1nc2scc([16*])c2c(=O)[nH]1 [4*]C([8*])C [8*]CCCC
|
<SMILES>
Cc1nc(N)sc1S(=O)(=O)NCC1CCOC1
<RANDOM_SMILES>
C1OCCC1CNS(=O)(c1sc(N)nc1C)=O C1COCC1CNS(=O)(c1sc(N)nc1C)=O C1C(CCO1)CNS(=O)(c1sc(nc1C)N)=O
<SELFIES>
[C][C][N][=C][Branch1][C][N][S][C][=Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][Branch1]
<BRICS>
[5*]N[5*] [4*]C[8*] [12*... |
<CANONICAL>
O=C1CC(C(=O)NCCCN2CCc3ccccc32)C2(CCCC2)O1
<RANDOMIZED>
O=C1OC2(C(C(NCCCN3CCc4ccccc34)=O)C1)CCCC2
|
<SMILES>
CSC1CCC(NC(=O)c2ccc(C#N)cc2)C1
<RANDOM_SMILES>
N#Cc1ccc(C(=O)NC2CC(CC2)SC)cc1 C1CC(CC1SC)NC(c1ccc(cc1)C#N)=O c1c(C#N)ccc(C(=O)NC2CCC(C2)SC)c1
<SELFIES>
[C][S][C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Ring1][S]
<BRICS>
[11*]SC [15*]... |
<SMILES>
CC(C)CCNC(=O)c1cc2c(=O)oc3ccccc3c2s1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [1*]C([6*])=O [4*]CCC(C)C [14*]c1cc2c(=O)oc3ccccc3c2s1
|
<SMILES>
[NH3+]C(c1ccccc1)c1ccc(N2CCCCCC2)nc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Cc2ccc(N3CCCCCC3)nc2)cc1
|
<SMILES>
O=S(=O)(Cc1ccccc1)N1C2C=CCC1CC2
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(Cc1ccccc1)N1C2C=CCC1CC2
|
<SMILES>
O=C(NCc1cccc(N2CCCC2=O)c1)c1cnc(-c2ccccc2F)s1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1cccc(N2CCCC2=O)c1)c1cnc(-c2ccccc2)s1
|
<SMILES>
[C-]#[N+]c1c(C)cc(Cc2ccccc2)[nH]c1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1cccc(Cc2ccccc2)[nH]1
|
<SMILES>
CC(C)CSC(SCC(C)C)C1OC(n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
<BRICS>
[MASK]
<ANSWER>
[4*]C([4*])[8*] [11*]S[11*] [3*]O[3*] [9*]n1cnc2c([14*])ncnc21 [16*]c1ccccc1 [5*]N([5*])[5*] [13*]C1OC([13*])C([15*])C1[15*] [1*]C([6*])=O [4*]CC(C)C
|
<SMILES>
[NH3+]CCCCNc1ccc2c(n1)CCCC2
<RANDOM_SMILES>
c1cc2CCCCc2nc1NCCCC[NH3+] N(c1ccc2c(n1)CCCC2)CCCC[NH3+] c1c2CCCCc2nc(c1)NCCCC[NH3+]
<SELFIES>
[NH3+1][C][C][C][C][N][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1]
<BRICS>
[5*]N[5*] [14*]c1ccc2c(n1)CCCC2 [4*]CCCC[NH3+]
<SCAFF... |
<CANONICAL>
Cc1ccc(C(=O)N2CCC(C(Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)cc1
<RANDOMIZED>
C1N(CCC(C1)C(N(C(=O)c1ccoc1C)C)Cc1c(cccc1)F)C(c1ccc(cc1)C)=O
|
<CANONICAL>
CCN(CC)C(=O)c1cccc(NC(=O)C[NH+]2CCC(C(=O)NC(C(=O)Nc3cc(C(=O)NC4CCCCC4)ccc3Cl)C(C)C)CC2)c1C
<RANDOMIZED>
C1C(CC[NH+](CC(=O)Nc2c(C)c(ccc2)C(N(CC)CC)=O)C1)C(NC(C(=O)Nc1c(Cl)ccc(C(NC2CCCCC2)=O)c1)C(C)C)=O
|
<SMILES>
[C-]#[N+]c1ccc2[nH]cc(CCC(=O)NCNc3c4c([nH+]c5cc(Cl)ccc35)CCCC4)c2c1
<RANDOM_SMILES>
c1(cc2c(c(c3c([nH+]2)CCCC3)NCNC(=O)CCc2c3c([nH]c2)ccc([N+]#[C-])c3)cc1)Cl N(CNC(=O)CCc1c2cc(ccc2[nH]c1)[N+]#[C-])c1c2CCCCc2[nH+]c2cc(Cl)ccc12 c1c([N+]#[C-])cc2c(c1)[nH]cc2CCC(NCNc1c2ccc(Cl)cc2[nH+]c2c1CCCC2)=O
<SELFIES>
[C-1... |
<SMILES>
CCOC(=O)CN(C)C(=O)CSc1ccc(Br)cc1
<RANDOM_SMILES>
O(C(CN(C(CSc1ccc(cc1)Br)=O)C)=O)CC CN(CC(OCC)=O)C(=O)CSc1ccc(Br)cc1 c1c(Br)ccc(SCC(=O)N(C)CC(=O)OCC)c1
<SELFIES>
[C][C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]
<BRICS>
[11*]S... |
<CANONICAL>
CCC[NH+]1CCC([NH2+]C2CC(C(=O)NCCOC)N(Cc3ccc(Cl)cc3)C2)CC1
<RANDOMIZED>
O(CCNC(C1CC(CN1Cc1ccc(cc1)Cl)[NH2+]C1CC[NH+](CCC)CC1)=O)C
|
<SMILES>
O=C([O-])c1c(OC(F)(F)F)ncc(CCl)c1C(F)(F)F
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccncc1
|
<SMILES>
CCCCCCCCCCC(OCOC)C1CCC(C(CCC=O)OS(=O)(=O)c2ccc(C)cc2)O1
<BRICS>
[MASK]
<ANSWER>
[3*]OCOC [4*]C([8*])CCC=O [13*]C1CCC([13*])O1 [3*]OS(=O)(=O)c1ccc(C)cc1 [4*]C([8*])CCCCCCCCCC
|
<CANONICAL>
CN(Cc1csc(Br)c1)c1cc[nH+]c(Cl)c1
<RANDOMIZED>
c1c(csc1Br)CN(C)c1cc(Cl)[nH+]cc1
|
<CANONICAL>
CC1(c2cccs2)NC(=O)N(CC(=O)NCC2CCCCC2)C1=O
<RANDOMIZED>
C(C(NCC1CCCCC1)=O)N1C(=O)C(C)(c2sccc2)NC1=O
|
<CANONICAL>
CCCCCCCOC(=O)CCCCCCCCC(=O)OCC(CCCCC)CCOC
<RANDOMIZED>
C(C)CCCCCOC(CCCCCCCCC(=O)OCC(CCCCC)CCOC)=O
|
<SMILES>
CC=C(C)Cn1c(-c2cccc(O)c2)nc2ccccc21
<BRICS>
[MASK]
<ANSWER>
[7*]C(C)C[8*] [16*]c1cccc(O)c1 [9*]n1c([14*])nc2ccccc21 [7*]CC
|
<CANONICAL>
CS(=O)(=O)N1CCC(Oc2ccc(C(=O)N3CCCC(O)C3)cc2Cl)CC1
<RANDOMIZED>
O=S(N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)N1CC(O)CCC1)(C)=O
|
<SMILES>
O=C([O-])N(CC1CCOC1)c1cnccc1I
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)[O-] [16*]c1cnccc1I [4*]C[8*] [5*]N([5*])[5*] [15*]C1CCOC1
|
<CANONICAL>
OCC1CCCC1C[NH2+]C1CCC(C(F)(F)F)CC1
<RANDOMIZED>
C1CCC(CO)C1C[NH2+]C1CCC(CC1)C(F)(F)F
|
<SMILES>
C#CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)nc(F)nc21
<RANDOM_SMILES>
C#CCCCn1c2c(c(N)nc(n2)F)nc1Cc1cc(c(c(OC)c1)OC)OC c1(c(OC)cc(cc1OC)Cc1n(CCCC#C)c2c(n1)c(nc(F)n2)N)OC O(C)c1cc(Cc2n(CCCC#C)c3nc(F)nc(c3n2)N)cc(OC)c1OC
<SELFIES>
[C][#C][C][C][C][N][C][Branch2][Ring1][=Branch1][C][C][=C][C][Branch1][Ring1][O][C][... |
<SMILES>
Cc1nc2c(C)cc(Br)cn2c1C(=O)N1CCC[NH2+]CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1cnc2ccccn12)N1CCC[NH2+]CC1
|
<SMILES>
CCN(Cc1ccc(OC)cc1)C(=O)CCCCC(=O)[O-]
<RANDOM_SMILES>
N(Cc1ccc(cc1)OC)(C(=O)CCCCC(=O)[O-])CC c1c(CN(C(CCCCC([O-])=O)=O)CC)ccc(c1)OC C(C(N(Cc1ccc(cc1)OC)CC)=O)CCCC(=O)[O-]
<SELFIES>
[C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][C][C][=Branch1... |
<SMILES>
Oc1cnccc1-c1nc2cc(F)c(F)cc2[nH]1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccncc1O [14*]c1nc2cc(F)c(F)cc2[nH]1
|
<CANONICAL>
O=C([O-])C(Cc1ccc(Cl)cc1)NS(=O)(=O)c1cnc(N2CCC(CCCC3CCN(S(=O)(=O)c4cc(Br)c(Cl)s4)CC3)CC2)c(Br)c1
<RANDOMIZED>
c1c(sc(Cl)c1Br)S(N1CCC(CC1)CCCC1CCN(CC1)c1c(Br)cc(S(=O)(NC(C(=O)[O-])Cc2ccc(Cl)cc2)=O)cn1)(=O)=O
|
<SMILES>
Cc1cc(C)n2ncc(-c3noc(C4(O)CCCC4)n3)c2n1
<BRICS>
[MASK]
<ANSWER>
[14*]c1noc([14*])n1 [16*]c1cnn2c(C)cc(C)nc12 [15*]C1(O)CCCC1
|
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