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<SMILES>
CC(C)(C)[NH2+]CC(O)COC1CCCCC1
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [15*]C1CCCCC1 [4*]CC(O)C[4*] [5*][NH2+][5*] [4*]C(C)(C)C
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<SMILES>
COc1cccc2sc(CBr)c(C#N)c12
<BRICS>
[MASK]
<ANSWER>
[14*]c1sc2cccc([16*])c2c1C#N [3*]OC [8*]CBr
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<CANONICAL>
O=C(Nc1nnc(-c2ccc(C(F)(F)F)cc2)o1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
<RANDOMIZED>
n1nc(oc1NC(=O)c1ccc(cc1)S(=O)(N1Cc2ccccc2CC1)=O)-c1ccc(cc1)C(F)(F)F
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<SMILES>
CC(C)N1CC(C(=O)NCCNC(=O)c2ccccc2Cl)CC1=O
<BRICS>
[MASK]
<ANSWER>
[10*]N1CC([15*])CC1=O [5*]N[5*] [4*]CC[4*] [8*]C(C)C [16*]c1ccccc1Cl [1*]C([6*])=O
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<SMILES>
CC(C)(C)C(NC(=O)c1cccn2c(-c3ccc(Nc4nccs4)cc3)nnc12)C(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccn2c(-c3ccc(Nc4nccs4)cc3)nnc2c1
|
<CANONICAL>
CCc1nn(CC)c2nc(N(CC(C)C)CC3CC3)c(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(C)n3)cc12
<RANDOMIZED>
n1c(c2cc(c(N(CC(C)C)CC3CC3)nc2n1CC)CN(c1nn(C)nn1)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC
|
<SMILES>
N=C(c1ccc(Cl)c(Cl)c1)c1sc2ccccc2c1O
<RANDOM_SMILES>
c1(C(=N)c2ccc(c(Cl)c2)Cl)c(O)c2c(s1)cccc2 c1(cc(ccc1Cl)C(=N)c1c(O)c2ccccc2s1)Cl c1(cc(Cl)c(cc1)Cl)C(c1c(O)c2ccccc2s1)=N
<SELFIES>
[N][=C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][S][C][=C][C][=C][C][=C][Ring1][=B... |
<SMILES>
CCN1CC(C)(C)Nc2ccc(CO)cc21
<RANDOM_SMILES>
C1N(c2c(ccc(CO)c2)NC1(C)C)CC c1cc(cc2c1NC(C)(CN2CC)C)CO C(O)c1ccc2c(N(CC)CC(N2)(C)C)c1
<SELFIES>
[C][C][N][C][C][Branch1][C][C][Branch1][C][C][N][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][Ring1][=C]
<BRICS>
[5*]N1CC(C)(C)Nc2ccc([16*])cc21 [4*]CC [... |
<SMILES>
CCc1cccc(CC)c1NC(=O)C(=O)NCCCc1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCCCc1ccccc1)C(=O)Nc1ccccc1
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<CANONICAL>
[NH3+]CCOCCNC(=O)C1CC1
<RANDOMIZED>
C(COCC[NH3+])NC(=O)C1CC1
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<SMILES>
O=C1CN(CC2COc3ccccc32)C(=O)CN1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CN(CC2COc3ccccc32)C(=O)CN1
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<SMILES>
Cc1nn(-c2ccccc2)c(C)c1CC(=O)NCCSc1cn[nH]n1
<BRICS>
[MASK]
<ANSWER>
[14*]c1cn[nH]n1 [1*]C(=O)C[8*] [11*]S[11*] [5*]N[5*] [4*]CC[4*] [16*]c1ccccc1 [9*]n1nc(C)c([16*])c1C
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<SMILES>
COC(=O)C1CCn2c(C3CC3)nc(Cl)c2C1
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [15*]C1CC1 [3*]OC [14*]c1nc(Cl)c2n1CCC([15*])C2
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<CANONICAL>
CC1=Cc2ccc(-n3ncnn3)cc2C1
<RANDOMIZED>
n1cnn(n1)-c1cc2CC(C)=Cc2cc1
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<CANONICAL>
O=C1c2cc(I)ccc2S(=O)(=O)N1Cc1cccc(F)c1
<RANDOMIZED>
S1(=O)(=O)N(Cc2cc(ccc2)F)C(=O)c2cc(I)ccc21
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<SMILES>
COc1c(C#N)sc2ccc(C=O)cc12
<BRICS>
[MASK]
<ANSWER>
[16*]c1c(C#N)sc2ccc(C=O)cc12 [3*]OC
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<SMILES>
Cc1ccccc1-c1nn(C[NH+](C)Cc2ccc(N3CCOCC3)cc2)c(=S)o1
<RANDOM_SMILES>
n1c(-c2ccccc2C)oc(n1C[NH+](C)Cc1ccc(cc1)N1CCOCC1)=S C1CN(CCO1)c1ccc(cc1)C[NH+](C)Cn1c(oc(-c2ccccc2C)n1)=S C1N(CCOC1)c1ccc(C[NH+](C)Cn2c(=S)oc(n2)-c2c(cccc2)C)cc1
<SELFIES>
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Branch2][Ring1][... |
<SMILES>
Cc1csc(C2(O)CC3CCCN(C(=O)C4C=C(c5cn[nH]c5)SC4)C3C2)n1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C1C=C(c2cn[nH]c2)SC1)N1CCCC2CC(c3nccs3)CC21
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<SMILES>
COC(=O)c1ccc2ccccc2c1OC1OC(CO)C(O)C(O)C1NC(C)=O
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2c(OC3CCCCO3)cccc2c1
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<CANONICAL>
Cc1ccc(C)c(NC(=O)c2cc(N3CC[NH+](C)CC3)nc(C)n2)c1
<RANDOMIZED>
c1cc(c(cc1C)NC(=O)c1cc(nc(C)n1)N1CC[NH+](CC1)C)C
|
<SMILES>
COc1ccc(OC)c(C=O)c1N
<RANDOM_SMILES>
O(c1c(N)c(c(OC)cc1)C=O)C O(C)c1c(N)c(c(cc1)OC)C=O Nc1c(C=O)c(OC)ccc1OC
<SELFIES>
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][C][=O][=C][Ring1][#Branch2][N]
<BRICS>
[16*]c1ccc([16*])c(C=O)c1N [3*]OC
<SCAFFOLD>
c1ccccc1
<TAGS>
aromatic ring
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<SMILES>
COc1ccc(F)cc1C(=O)C[NH+](C)C(C)CO
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
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<SMILES>
O=C([O-])C1(Cc2cc(Br)ccc2F)CCCS1
<RANDOM_SMILES>
C1CC(Cc2c(ccc(c2)Br)F)(C([O-])=O)SC1 C(C1(CCCS1)C([O-])=O)c1c(ccc(Br)c1)F O=C([O-])C1(SCCC1)Cc1c(ccc(c1)Br)F
<SELFIES>
[O][=C][Branch1][C][O-1][C][Branch1][=C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F][C][C][C][S][Ring1][=C]
<BRICS>
[6*]C(=... |
<SMILES>
Cn1ccnc1Sc1ccccc1NC(=O)CCN1C(=O)NC2(CCCC2)C1=O
<RANDOM_SMILES>
c1cccc(c1Sc1nccn1C)NC(CCN1C(=O)NC2(CCCC2)C1=O)=O c1c(Sc2n(C)ccn2)c(NC(=O)CCN2C(=O)NC3(C2=O)CCCC3)ccc1 c1(Sc2ccccc2NC(CCN2C(=O)NC3(C2=O)CCCC3)=O)nccn1C
<SELFIES>
[C][N][C][=C][N][=C][Ring1][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][... |
<SMILES>
[NH3+]CCCCCCc1ccc2c(c1)C(=O)N(CCC(=O)OC(=O)C(F)(F)F)CC(=O)N2Cc1cccc(Oc2ccccc2)c1
<RANDOM_SMILES>
O=C1c2cc(ccc2N(Cc2cc(Oc3ccccc3)ccc2)C(=O)CN1CCC(=O)OC(C(F)(F)F)=O)CCCCCC[NH3+] c1ccc(cc1CN1c2ccc(CCCCCC[NH3+])cc2C(=O)N(CC1=O)CCC(=O)OC(C(F)(F)F)=O)Oc1ccccc1 c12N(Cc3cc(Oc4ccccc4)ccc3)C(=O)CN(CCC(=O)OC(=O)C(F)(F)... |
<CANONICAL>
CCC1(C)CC[NH+](CCC([NH2+]C(C)C)C(=O)OC)CC1
<RANDOMIZED>
C1CC(C)(CC)CC[NH+]1CCC(C(=O)OC)[NH2+]C(C)C
|
<SMILES>
COC(=O)C([NH3+])CSCc1ccc(F)cc1Br
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([NH3+])C[4*] [11*]S[11*] [4*]C[8*] [16*]c1ccc(F)cc1Br [3*]OC
|
<SMILES>
CC12[NH2+]C(CO1)C(O)C(O)C2O
<BRICS>
[MASK]
<ANSWER>
CC12[NH2+]C(CO1)C(O)C(O)C2O
|
<SMILES>
CC(=O)c1c(I)cccc1[N+](=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
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<SMILES>
CCCCc1ccc(NC(=O)c2nnn(-c3ccc(F)cc3)c2CSc2nc(C)cc(C)n2)cc1
<RANDOM_SMILES>
c1cc(ccc1-n1nnc(c1CSc1nc(C)cc(C)n1)C(Nc1ccc(cc1)CCCC)=O)F n1c(nc(C)cc1C)SCc1n(-c2ccc(cc2)F)nnc1C(Nc1ccc(cc1)CCCC)=O Cc1cc(nc(SCc2n(nnc2C(=O)Nc2ccc(CCCC)cc2)-c2ccc(F)cc2)n1)C
<SELFIES>
[C][C][C][C][C][=C][C][=C][Branch2][Ring2][#Branch... |
<SMILES>
NC(=O)CC(C[NH3+])C1CC=CCC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1=CCCCC1
|
<SMILES>
Cc1nc2c(C)cccn2c1C(=O)NCCCC(=O)N1CCN(c2ccc(F)cc2)CC1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCN([5*])CC1 [16*]c1ccc(F)cc1 [14*]c1c(C)nc2c(C)cccn12 [5*]N[5*] [1*]C([6*])=O [1*]C(=O)CCC[4*]
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<SMILES>
C[NH+](Cc1ncon1)C1CC[NH2+]CC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1nc(C[NH2+]C2CC[NH2+]CC2)no1
|
<CANONICAL>
CC(NC(=O)C=Cc1ccco1)C(O)c1ccc(F)c(F)c1
<RANDOMIZED>
o1c(C=CC(NC(C)C(O)c2ccc(c(F)c2)F)=O)ccc1
|
<SMILES>
CCCOc1ccc(NC(N)=O)cc1-c1nc(=O)c(CC)c(CC)[nH]1
<RANDOM_SMILES>
C(C)c1c(CC)[nH]c(-c2c(OCCC)ccc(c2)NC(=O)N)nc1=O C(CC)Oc1c(cc(cc1)NC(N)=O)-c1[nH]c(c(c(=O)n1)CC)CC O=C(Nc1ccc(OCCC)c(c1)-c1nc(c(CC)c([nH]1)CC)=O)N
<SELFIES>
[C][C][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Bran... |
<SMILES>
C=CC(C)(CCCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [3*]O[3*] [16*]c1cccc([16*])c1 [8*]CCCC([8*])(C)C=C [16*]c1ccccc1 [3*]OC(F)F
|
<CANONICAL>
COC1(C(=O)Nc2ccc(Oc3nccc(C)n3)cc2)CC[NH2+]CC1
<RANDOMIZED>
C1C[NH2+]CCC1(C(=O)Nc1ccc(Oc2nc(C)ccn2)cc1)OC
|
<CANONICAL>
Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4COCCN(C(=O)OC(C)(C)C)C4)ncnc32)cc1
<RANDOMIZED>
c1nc2n(S(=O)(=O)c3ccc(C)cc3)ccc2c(N(C)C2COCCN(C2)C(=O)OC(C)(C)C)n1
|
<SMILES>
CNC(=O)C[NH2+]CCN(C(C)C)C(C)C
<RANDOM_SMILES>
CC(C)N(CC[NH2+]CC(=O)NC)C(C)C CC(C)N(CC[NH2+]CC(=O)NC)C(C)C CC(C)N(CC[NH2+]CC(=O)NC)C(C)C
<SELFIES>
[C][N][C][=Branch1][C][=O][C][NH2+1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]
<BRICS>
[5*]NC [4*]C(C)C [4*]CC[4*] [5*][NH2+][5*] [5*... |
<SMILES>
CCC1=C[NH+]=C(Nc2ccc([S-])cc2F)C(C)C1OCC1CC2CCC(C1)[NH2+]2
<RANDOM_SMILES>
CCC1=C[NH+]=C(C(C1OCC1CC2CCC(C1)[NH2+]2)C)Nc1c(cc([S-])cc1)F c1([S-])ccc(NC2=[NH+]C=C(CC)C(OCC3CC4CCC(C3)[NH2+]4)C2C)c(c1)F C1(C(C)C(=[NH+]C=C1CC)Nc1c(F)cc(cc1)[S-])OCC1CC2[NH2+]C(CC2)C1
<SELFIES>
[C][C][C][=C][NH1+1][=C][Branch1][=C... |
<SMILES>
CC(=O)c1cc(F)ccc1N(CCO)CC(F)(F)F
<RANDOM_SMILES>
c1c(F)cc(C(C)=O)c(N(CC(F)(F)F)CCO)c1 C(O)CN(c1c(cc(cc1)F)C(=O)C)CC(F)(F)F C(O)CN(CC(F)(F)F)c1c(C(=O)C)cc(cc1)F
<SELFIES>
[C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Branch1][Ring2][C][C][O][C][C][Branch1][C][F][Branch1][C][... |
<SMILES>
CC1SCCC[NH2+]C1c1cccc(Br)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C2CSCCC[NH2+]2)cc1
|
<CANONICAL>
CCCCCCCCCCCCCCCC(=O)NC1C(O)OC(CO)C(O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)[O-]
<RANDOMIZED>
CC(NC(=O)C(OC1C(NC(=O)CCCCCCCCCCCCCCC)C(O)OC(C1O)CO)C)C(=O)NC(C([O-])=O)CCC(N)=O
|
<SMILES>
CCC1C[NH2+]C(CC(C)C)CN1Cc1nccs1
<SCAFFOLD>
[MASK]
<ANSWER>
c1csc(CN2CC[NH2+]CC2)n1
|
<CANONICAL>
N#Cc1c(NC(=O)COC(=O)Cn2cncn2)sc2c1CCCC2
<RANDOMIZED>
n1cnn(CC(=O)OCC(=O)Nc2sc3CCCCc3c2C#N)c1
|
<SMILES>
CC(=O)C12OC3CC(CC(C3)O1)O2
<BRICS>
[MASK]
<ANSWER>
[6*]C(C)=O [13*]C12OC3CC(CC(C3)O1)O2
|
<CANONICAL>
COc1ccccc1C(Cl)Cc1ccccc1F
<RANDOMIZED>
c1cc(c(OC)cc1)C(Cl)Cc1ccccc1F
|
<SMILES>
O=C([O-])N1CCC(Sc2ccc3cc(Cl)ccc3c2)CC1
<RANDOM_SMILES>
c1c2c(cc(c1)SC1CCN(C([O-])=O)CC1)ccc(c2)Cl c12ccc(SC3CCN(C([O-])=O)CC3)cc1ccc(c2)Cl c1cc2cc(ccc2cc1SC1CCN(CC1)C(=O)[O-])Cl
<SELFIES>
[O][=C][Branch1][C][O-1][N][C][C][C][Branch2][Ring1][Ring1][S][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Br... |
<SMILES>
CCCCCCc1cccc(N(c2cccc(CCCCCC)c2)c2ccc3c(c2)c2cc(CC)ccc2n3-c2ccc(C)cc2)c1
<BRICS>
[MASK]
<ANSWER>
[9*]n1c2ccc([16*])cc2c2cc([16*])ccc21 [16*]c1cccc([16*])c1 [8*]CCCCCC [5*]N([5*])[5*] [8*]CC [16*]c1ccc(C)cc1
|
<SMILES>
CC(C)[NH2+]CC1CCCCN1CCN1CCNC1=O
<BRICS>
[MASK]
<ANSWER>
[4*]CC[8*] [4*]C(C)C [5*]N1CCCCC1[13*] [4*]C[8*] [5*][NH2+][5*] [10*]N1CCNC1=O
|
<SMILES>
COc1ccc(-c2coc3cc(OC(=O)N(C)C)cc(=O)c-3c2[O-])cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [3*]O[3*] [16*]c1cc2occ([16*])c([O-])c-2c(=O)c1 [1*]C([1*])=O [5*]N(C)C [3*]OC
|
<SMILES>
Cc1nn(CCC(=O)NCCC(C)[NH3+])c(C)c1[N+](=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [4*]CCC(C)[NH3+] [1*]C(=O)CC[8*] [9*]n1nc(C)c([N+](=O)[O-])c1C
|
<SMILES>
O=C(c1cccc(Cl)c1)N1CCC2(CC1)Nc1cc(O)ccc1-n1cccc12
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [16*]c1cccc(Cl)c1 [5*]N1CCC2(CC1)Nc1cc(O)ccc1-n1cccc12
|
<CANONICAL>
CCOC(=O)C(=[N+]=[N-])C(=O)CCC1CCCCC(=O)C1
<RANDOMIZED>
C(CCC1CCCCC(C1)=O)(=O)C(C(OCC)=O)=[N+]=[N-]
|
<SMILES>
CC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COc1ccccc1)NC(=S)NNC(=O)c1ccccc1
|
<SMILES>
CCCC1[NH2+]CCCc2ccc(C)cc21
<BRICS>
[MASK]
<ANSWER>
CCCC1[NH2+]CCCc2ccc(C)cc21
|
<SMILES>
C[NH2+]CCC1CCCCN1C(=O)c1ccc(C)c(C)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1ccccc1)N1CCCCC1
|
<CANONICAL>
Cc1cc(C)c(CNC(=O)c2c(C)n(C(C)c3ccccc3)c3ccccc23)c(=O)[nH]1
<RANDOMIZED>
c12ccccc1c(C(=O)NCc1c(=O)[nH]c(cc1C)C)c(C)n2C(c1ccccc1)C
|
<SMILES>
Cc1c(C(=O)OC(Cn2cncn2)c2ccc(Cl)cc2)cnn1-c1ccc(C(F)(F)F)cn1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccc([16*])cn1 [9*]n1ncc([16*])c1C [3*]O[3*] [9*]n1cncn1 [8*]C(F)(F)F [4*]C([8*])C[8*] [1*]C([6*])=O [16*]c1ccc(Cl)cc1
|
<SMILES>
CC1(C)c2ccccc2-c2ccc3c4ncccc4n(-c4ccccc4)c3c21
<RANDOM_SMILES>
c1cc2c(c3n(c4cccnc4c31)-c1ccccc1)C(C)(c1c-2cccc1)C n1(c2c3c(ccc2c2ncccc12)-c1ccccc1C3(C)C)-c1ccccc1 c1c2n(c3c4C(C)(c5c(cccc5)-c4ccc3c2ncc1)C)-c1ccccc1
<SELFIES>
[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][C][... |
<SMILES>
Cc1ccc(C=Cc2ccc([O-])c3c2CC2([NH3+])CC4(N)C([NH+](C)C)C(=O)C(C(N)=O)C(=O)C4(C#N)C(=O)C2C3=O)cc1
<RANDOM_SMILES>
C1(=O)C2(C(C3C(CC2(N)C(C(=O)C1C(=O)N)[NH+](C)C)(Cc1c(C=Cc2ccc(cc2)C)ccc(c1C3=O)[O-])[NH3+])=O)C#N C(c1c2CC3(C(C(=O)c2c([O-])cc1)C(=O)C1(C#N)C(C(C(C([NH+](C)C)C1(N)C3)=O)C(N)=O)=O)[NH3+])=Cc1ccc(cc1... |
<SMILES>
CNC(=O)COc1ccc2c(c1)CCC2=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CCc2ccccc21
|
<SMILES>
O=C([O-])c1c(O)c(-c2ccc(Oc3ccccc3)cc2)nc2ccccc12
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [3*]O[3*] [14*]c1nc2ccccc2c([16*])c1O [16*]c1ccccc1 [6*]C(=O)[O-]
|
<CANONICAL>
[NH3+]CCCNc1ncnc2sncc12
<RANDOMIZED>
N(CCC[NH3+])c1c2c(snc2)ncn1
|
<CANONICAL>
CC(c1cc(O)cc(O)c1)[NH+](C)CCc1ccccc1
<RANDOMIZED>
Oc1cc(O)cc(c1)C(C)[NH+](CCc1ccccc1)C
|
<SMILES>
COc1cc(Cl)cc(C2=C(O)C(=O)N(c3ccccc3Cl)C2c2ccc(F)cc2)c1OC
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(F)cc1 [16*]c1ccccc1Cl [3*]OC [10*]N1C(=O)C(O)=C(c2cc(Cl)cc([16*])c2[16*])C1[13*]
|
<SMILES>
CCCC[NH+]1CCCC1Cc1ccc(O)c(O)c1
<RANDOM_SMILES>
C1[NH+](C(CC1)Cc1ccc(O)c(O)c1)CCCC c1(CC2CCC[NH+]2CCCC)cc(c(O)cc1)O C1CC([NH+](C1)CCCC)Cc1cc(c(O)cc1)O
<SELFIES>
[C][C][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
<BRICS>
[8*]C[8*] [5*][NH+]1C... |
<SMILES>
[NH3+]Cc1ccc(C(=O)Nc2ccc([N+](=O)[O-])c(Cl)c2)o1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccc([14*])o1 [5*]N[5*] [16*]c1ccc([N+](=O)[O-])c(Cl)c1 [8*]C[NH3+] [1*]C([6*])=O
|
<SMILES>
Cc1sc2ncn(C(C)C(=O)c3ccc4c(c3)N(C)C(=O)CO4)c(=O)c2c1C
<BRICS>
[MASK]
<ANSWER>
[6*]C(=O)C([8*])C [9*]n1cnc2sc(C)c(C)c2c1=O [16*]c1ccc2c(c1)N(C)C(=O)CO2
|
<SMILES>
S=c1[nH]nc(NCCCC2CCCC2)s1
<RANDOM_SMILES>
C(CCNc1sc(=S)[nH]n1)C1CCCC1 c1(n[nH]c(s1)=S)NCCCC1CCCC1 C1(CCCNc2sc(=S)[nH]n2)CCCC1
<SELFIES>
[S][=C][NH1][N][=C][Branch1][N][N][C][C][C][C][C][C][C][C][Ring1][Branch1][S][Ring1][=C]
<BRICS>
[4*]CCC[8*] [5*]N[5*] [15*]C1CCCC1 [14*]c1n[nH]c(=S)s1
<SCAFFOLD>
S=c1[nH... |
<SMILES>
CCCc1oc(-c2ccc(S(C)(=O)=O)cc2)cc1C[NH2+]C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2ccco2)cc1
|
<CANONICAL>
CCOC(=O)c1noc(N)c1-c1ccc(C(C)(C)C)cc1
<RANDOMIZED>
c1c(C(C)(C)C)ccc(-c2c(N)onc2C(OCC)=O)c1
|
<CANONICAL>
CCOC1CC(NC(NCCc2c(C)nn(C)c2C)=[NH+]C)C1(CC)CC
<RANDOMIZED>
C1(C(CC)(CC)C(NC(NCCc2c(C)nn(C)c2C)=[NH+]C)C1)OCC
|
<SMILES>
CSCCC(NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)[O-]
<RANDOM_SMILES>
C(=O)(C(CCC([O-])=O)[NH3+])NC(CCSC)C(NC(CC([O-])=O)C(NC(CO)C([O-])=O)=O)=O C(C(=O)[O-])CC(C(=O)NC(CCSC)C(NC(CC(=O)[O-])C(=O)NC(C(=O)[O-])CO)=O)[NH3+] N(C(C(NC(CC([O-])=O)C(=O)NC(C(=O)[O-])CO)=O)CCSC)C(C(CCC([O-])=O)[NH3+... |
<SMILES>
COc1ccccc1CC(=O)N1CC[NH+](C)CC1C(N)=O
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [1*]C(=O)C[8*] [5*]N1CC[NH+](C)CC1[13*] [6*]C(N)=O [3*]OC
|
<SMILES>
COc1ccc(OC)c(-c2cc(C(=O)Cl)c(C)s2)c1
<RANDOM_SMILES>
c1(c(OC)ccc(c1)OC)-c1sc(c(c1)C(Cl)=O)C c1(C)sc(cc1C(=O)Cl)-c1c(OC)ccc(c1)OC s1c(C)c(cc1-c1c(ccc(OC)c1)OC)C(Cl)=O
<SELFIES>
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][Cl][=C][Branch1][C... |
<SMILES>
CC1(C)CCN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)CCS1=O
<RANDOM_SMILES>
CC1(C)CCN(CCS1=O)C(Cn1nc(-c2ccc(Cl)cc2)nn1)=O c1c(ccc(c1)Cl)-c1nn(nn1)CC(N1CCC(S(=O)CC1)(C)C)=O N1(CCC(S(CC1)=O)(C)C)C(Cn1nc(nn1)-c1ccc(cc1)Cl)=O
<SELFIES>
[C][C][Branch1][C][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][N][=N][... |
<CANONICAL>
CCC=CC=CC(OC(C=CC=CCC)C1OC(CO)C(O)C(O)C1O)C1OC(CO)C(O)C(O)C1O
<RANDOMIZED>
C(=CC(C1OC(CO)C(O)C(O)C1O)OC(C1C(O)C(C(C(CO)O1)O)O)C=CC=CCC)C=CCC
|
<SMILES>
Cc1cc(C=O)cnc1Oc1c(Cl)cccc1[N+](=O)[O-]
<RANDOM_SMILES>
[N+](c1c(Oc2c(C)cc(C=O)cn2)c(ccc1)Cl)(=O)[O-] c1ccc(c(Oc2c(C)cc(C=O)cn2)c1[N+](=O)[O-])Cl O=Cc1cnc(c(c1)C)Oc1c([N+](=O)[O-])cccc1Cl
<SELFIES>
[C][C][=C][C][Branch1][Ring1][C][=O][=C][N][=C][Ring1][Branch2][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1]... |
<SMILES>
CC1(C)CCC(C(=O)NC2CS(=O)(=O)CC2N2CCOCC2)C1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CS(=O)(=O)CC1[15*] [15*]C1CCC(C)(C)C1 [5*]N[5*] [5*]N1CCOCC1 [1*]C([6*])=O
|
<SMILES>
CCC(c1ccc(C(N)=O)c(F)c1C(=O)c1c[nH]c2ncnc(NC(C)C)c12)S(=O)(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1ccccc1)c1c[nH]c2ncncc12
|
<CANONICAL>
CC(C)CC(NC(=O)C1CC[NH2+]CC1)C(=O)NC(OC(=O)c1cc(Cl)ccc1Cl)C(=O)CCCc1ccccc1
<RANDOMIZED>
C(CCCc1ccccc1)(=O)C(OC(=O)c1c(Cl)ccc(Cl)c1)NC(C(NC(=O)C1CC[NH2+]CC1)CC(C)C)=O
|
<SMILES>
Cc1ccc(-n2cnnn2)cc1NCc1ccccc1Cl
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(C)c([16*])c1 [9*]n1cnnn1 [5*]N[5*] [4*]C[8*] [16*]c1ccccc1Cl
|
<SMILES>
CCn1nc(C)cc1C(=O)NCC1(C(=O)[O-])CCC1
<BRICS>
[MASK]
<ANSWER>
[9*]n1nc(C)cc1[14*] [5*]N[5*] [15*]C1([15*])CCC1 [4*]C[8*] [8*]CC [1*]C([6*])=O [6*]C(=O)[O-]
|
<CANONICAL>
NC(=O)CCC(NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C([NH3+])CCC[NH+]=C(N)N)C(=O)NC(CCC[NH+]=C(N)N)C(=O)[O-]
<RANDOMIZED>
C(NC(C(=O)NC(CCC[NH+]=C(N)N)C(=O)[O-])CCC(=O)N)(=O)C(NC(=O)C(CCC[NH+]=C(N)N)[NH3+])CCC[NH+]=C(N)N
|
<CANONICAL>
COc1cc(C=c2sc(=CC(=O)c3ccco3)[nH]c2=O)cc(OC)c1
<RANDOMIZED>
O=C(C=c1sc(=Cc2cc(OC)cc(c2)OC)c([nH]1)=O)c1occc1
|
<SMILES>
Cc1cccc(COc2ccc(C([O-])=C3C(=O)C(=O)N(Cc4cccnc4)C3c3ccc(OCc4ccccc4)cc3)cc2)c1
<RANDOM_SMILES>
c1(CN2C(c3ccc(cc3)OCc3ccccc3)C(C(=O)C2=O)=C(c2ccc(cc2)OCc2cccc(c2)C)[O-])cnccc1 c1c(OCc2ccccc2)ccc(C2C(C(C(N2Cc2cccnc2)=O)=O)=C([O-])c2ccc(OCc3cc(ccc3)C)cc2)c1 c1ccccc1COc1ccc(cc1)C1N(C(=O)C(=O)C1=C(c1ccc(cc1)OCc1cc... |
<SMILES>
CCc1ccc2c(c1)sc(=NC(=O)c1ccc(C)cc1)n2C
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(C)cc1 [8*]CC [6*]C(=O)N=c1sc2cc([16*])ccc2n1C
|
<SMILES>
COc1cccc(-c2cc3ccc(O)c(C[NH+]4CCN(C)CC4)c3oc2=O)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc2ccc(O)c([16*])c2oc1=O [16*]c1cccc([16*])c1 [5*][NH+]1CCN(C)CC1 [4*]C[8*] [3*]OC
|
<SMILES>
CCc1noc(C)c1C(=O)Nc1ccc(Cl)cc1C(=O)[O-]
<RANDOM_SMILES>
C(c1noc(C)c1C(=O)Nc1ccc(Cl)cc1C(=O)[O-])C CCc1c(C(=O)Nc2ccc(Cl)cc2C([O-])=O)c(C)on1 N(c1ccc(Cl)cc1C(=O)[O-])C(=O)c1c(noc1C)CC
<SELFIES>
[C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][... |
<SMILES>
Cc1cc(S(=O)(=O)Nc2ccc(-c3cn4ccsc4[nH+]3)cc2)c(C)cc1Cl
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [12*]S(=O)(=O)c1cc(C)c(Cl)cc1C [16*]c1ccc([16*])cc1 [14*]c1cn2ccsc2[nH+]1
|
<SMILES>
N#Cc1cc(F)ccc1N1C(=O)NC(=O)C2(CC2)C1=O
<RANDOM_SMILES>
C1C2(C1)C(N(c1ccc(cc1C#N)F)C(NC2=O)=O)=O N1C(C2(CC2)C(=O)N(C1=O)c1ccc(cc1C#N)F)=O O=C1C2(CC2)C(=O)NC(=O)N1c1c(C#N)cc(cc1)F
<SELFIES>
[N][#C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Branch1][B... |
<SMILES>
COc1ccc(CNc2ncnc3c2ccn3C2CC(C[NH+](CC(C)C)C3CC(CCC(=O)Nc4ccc(C(C)(C)C)cc4N)C3)C3OC(C)(C)OC32)c(C)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])c(C)c1 [8*]C(C)(C)C [9*]n1ccc2c([14*])ncnc21 [5*][NH+]([5*])[5*] [5*]N[5*] [1*]C(=O)CC[8*] [4*]C[8*] [15*]C1CC([15*])C2OC(C)(C)OC12 [16*]c1ccc([16*])c(N)c1 [15*]C1CC([... |
<SMILES>
COc1ccc(-c2cnn(-c3ccc(C)cc3)[n+]2[O-])cc1
<RANDOM_SMILES>
c1c(ccc(c1)-n1ncc(-c2ccc(OC)cc2)[n+]1[O-])C c1c(ccc(c1)-c1[n+](n(nc1)-c1ccc(C)cc1)[O-])OC c1cc(ccc1-c1cnn([n+]1[O-])-c1ccc(C)cc1)OC
<SELFIES>
[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][... |
<SMILES>
COc1ccc(CCC(=O)N2CCC[NH+](CC(=O)NCc3ccccc3C)CC2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C[NH+]1CCCN(C(=O)CCc2ccccc2)CC1)NCc1ccccc1
|
<SMILES>
CCOc1ccc(C=CC(=O)OCC(=O)Nc2ccc(C)cc2)cc1OC
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COC(=O)C=Cc1ccccc1)Nc1ccccc1
|
<CANONICAL>
Cc1c(-c2nnc(S(=O)(=O)Cl)n2C)cnn1C
<RANDOMIZED>
n1n(C)c(C)c(-c2nnc(n2C)S(Cl)(=O)=O)c1
|
<SMILES>
Cc1cccnc1NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1
<RANDOM_SMILES>
c1nc(c(C)cc1)NC(CCNC(c1ccc(C(C)(C)C)cc1)=O)=O C(C)(C)(C)c1ccc(cc1)C(=O)NCCC(=O)Nc1c(C)cccn1 c1c(C)c(NC(CCNC(=O)c2ccc(C(C)(C)C)cc2)=O)ncc1
<SELFIES>
[C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C... |
<SMILES>
CCCCOCC(C[NH3+])CCC[NH3+]
<RANDOM_SMILES>
C(C[NH3+])(COCCCC)CCC[NH3+] C(C(COCCCC)CCC[NH3+])[NH3+] C(OCC(C[NH3+])CCC[NH3+])CCC
<SELFIES>
[C][C][C][C][O][C][C][Branch1][Ring1][C][NH3+1][C][C][C][NH3+1]
<BRICS>
[4*]CC(C[NH3+])CCC[NH3+] [3*]O[3*] [4*]CCCC
<SCAFFOLD>
<TAGS>
|
<SMILES>
COc1ccc(NC(=O)NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)cc1
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [16*]c1ccc([16*])cc1 [3*]O[3*] [8*]C[8*] [5*]N[5*] [16*]c1ccccc1 [9*]n1nc(C)c([16*])c1Cl [1*]C([1*])=O [3*]OC [1*]C(=O)C[4*]
|
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