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<CANONICAL>
C=C(Cc1cscn1)C(=O)OC(C)(C)C
<RANDOMIZED>
O(C(C)(C)C)C(=O)C(=C)Cc1ncsc1
|
<SMILES>
CC[NH2+]CCCNS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F
<RANDOM_SMILES>
S(c1ccc(cc1C(F)(F)F)Cl)(=O)(NCCC[NH2+]CC)=O C(CC[NH2+]CC)NS(=O)(c1ccc(cc1C(F)(F)F)Cl)=O c1c(S(=O)(=O)NCCC[NH2+]CC)c(cc(c1)Cl)C(F)(F)F
<SELFIES>
[C][C][NH2+1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1]... |
<SMILES>
C[NH+](Cc1cccc([N+](=O)[O-])c1Br)CC(C)(C)C[NH3+]
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
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<SMILES>
N#CC(=C([NH3+])c1cccc(Br)c1)c1cccs1
<SCAFFOLD>
[MASK]
<ANSWER>
C(=Cc1cccs1)c1ccccc1
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<SMILES>
CC(C)c1coc(C(NC2=NS(=O)N=C2Nc2csc(S(=O)(=O)N3CCCC3)c2O)C(C)C)c1
<RANDOM_SMILES>
O=S1N=C(NC(c2cc(co2)C(C)C)C(C)C)C(Nc2c(O)c(sc2)S(=O)(=O)N2CCCC2)=N1 C1CCCN1S(=O)(=O)c1scc(NC2C(=NS(N=2)=O)NC(C(C)C)c2occ(C(C)C)c2)c1O c1(csc(S(=O)(=O)N2CCCC2)c1O)NC1=NS(=O)N=C1NC(C(C)C)c1cc(C(C)C)co1
<SELFIES>
[C][C][Branch1][C]... |
<SMILES>
[NH3+]CCOc1cccc2c1ccn2S(=O)(=O)c1cccc(Cl)c1
<RANDOM_SMILES>
c12c(ccn2S(c2cc(ccc2)Cl)(=O)=O)c(ccc1)OCC[NH3+] c1(S(=O)(=O)n2ccc3c(cccc32)OCC[NH3+])cc(ccc1)Cl n1(S(=O)(c2cc(ccc2)Cl)=O)c2c(c(ccc2)OCC[NH3+])cc1
<SELFIES>
[NH3+1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][S][=Branch1... |
<SMILES>
C=CCCS(=O)(=O)N(CCC)CCO
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
C[NH+]=C(NCc1ccc(N2CCCC2=O)cc1)N1CC(C)OC(c2ccc(F)cc2)C1
<RANDOM_SMILES>
c1cc(ccc1F)C1OC(C)CN(C(NCc2ccc(N3CCCC3=O)cc2)=[NH+]C)C1 c1cc(ccc1F)C1CN(C(NCc2ccc(N3CCCC3=O)cc2)=[NH+]C)CC(O1)C C[NH+]=C(NCc1ccc(cc1)N1CCCC1=O)N1CC(OC(c2ccc(F)cc2)C1)C
<SELFIES>
[C][NH1+1][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C... |
<SMILES>
CC(C)([NH3+])Cc1ccc2c(c1)[nH]c(=O)n2C1CC1
<RANDOM_SMILES>
C1CC1n1c(=O)[nH]c2c1ccc(CC(C)(C)[NH3+])c2 c1c(CC(C)([NH3+])C)cc2c(c1)n(C1CC1)c(=O)[nH]2 CC(Cc1cc2c(cc1)n(c([nH]2)=O)C1CC1)([NH3+])C
<SELFIES>
[C][C][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=... |
<SMILES>
CC(O)(CC(=O)NCc1ccn(C2CCCC2)n1)c1ccccc1
<RANDOM_SMILES>
C(C(c1ccccc1)(C)O)C(=O)NCc1nn(C2CCCC2)cc1 C1C(n2nc(cc2)CNC(=O)CC(c2ccccc2)(O)C)CCC1 c1n(nc(CNC(=O)CC(C)(O)c2ccccc2)c1)C1CCCC1
<SELFIES>
[C][C][Branch1][C][O][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][=C][N][Branch1][Branch2][C][C][C][... |
<SMILES>
Cc1ccc(OCCCCCCO)cc1
<RANDOM_SMILES>
c1cc(ccc1C)OCCCCCCO C(CCCO)CCOc1ccc(cc1)C c1c(ccc(c1)C)OCCCCCCO
<SELFIES>
[C][C][=C][C][=C][Branch1][=Branch2][O][C][C][C][C][C][C][O][C][=C][Ring1][=C]
<BRICS>
[16*]c1ccc(C)cc1 [3*]O[3*] [4*]CCCCCCO
<SCAFFOLD>
c1ccccc1
<TAGS>
aromatic ring
|
<SMILES>
CC(=O)c1cccc(NC(=O)c2cnc(Nc3ccc(C)c(C)c3)nc2)c1
<RANDOM_SMILES>
CC(=O)c1cccc(c1)NC(c1cnc(Nc2cc(c(C)cc2)C)nc1)=O c1cc(C(C)=O)cc(NC(c2cnc(nc2)Nc2ccc(C)c(c2)C)=O)c1 O=C(c1cnc(Nc2cc(C)c(cc2)C)nc1)Nc1cccc(C(=O)C)c1
<SELFIES>
[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=... |
<CANONICAL>
CC([NH2+]C1CC(O)C1)C(=O)NC1CC1
<RANDOMIZED>
CC([NH2+]C1CC(O)C1)C(NC1CC1)=O
|
<CANONICAL>
CCn1c(=C(C#N)C(=O)NCC(F)F)sc(=CNc2ccc(F)c(NC(=O)C[NH+]3CCOCC3)c2)c1=O
<RANDOMIZED>
C(CNC(=O)C(=c1sc(=CNc2cc(NC(=O)C[NH+]3CCOCC3)c(cc2)F)c(n1CC)=O)C#N)(F)F
|
<CANONICAL>
CCCCC(=O)c1cc(C)ccc1C(C)CCO
<RANDOMIZED>
c1(cc(ccc1C(C)CCO)C)C(CCCC)=O
|
<CANONICAL>
Fc1ccc(C[NH+]2CC=CC2)cc1
<RANDOMIZED>
C([NH+]1CC=CC1)c1ccc(cc1)F
|
<SMILES>
COc1ccc(C(c2ccccc2)(c2ccc(C)cc2)c2ccn(C)c2)s1
<RANDOM_SMILES>
c1(C(c2ccc(C)cc2)(c2sc(cc2)OC)c2ccccc2)ccn(c1)C c1(C(c2cn(cc2)C)(c2ccccc2)c2sc(OC)cc2)ccc(C)cc1 c1c(C)ccc(C(c2ccccc2)(c2ccn(c2)C)c2ccc(s2)OC)c1
<SELFIES>
[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1... |
<CANONICAL>
CCC(O)Nc1ccc(Cl)cc1C
<RANDOMIZED>
N(C(CC)O)c1c(C)cc(cc1)Cl
|
<CANONICAL>
Cc1c(Br)cccc1N1C(=O)C(C)(C)NC(=O)C1C(C)C
<RANDOMIZED>
O=C1C(N(C(=O)C(C)(C)N1)c1c(c(ccc1)Br)C)C(C)C
|
<CANONICAL>
CC(C)C([NH2+]Cc1cn(C)nn1)C(=O)[O-]
<RANDOMIZED>
C(C(C(C)C)[NH2+]Cc1cn(nn1)C)([O-])=O
|
<SMILES>
CC(C)NC(=O)c1cccc(NC(=O)CNC(=O)C2CC[NH+](C(C)C(=O)Nc3ccc(Cl)c(C(=O)N4CCCC4)c3)CC2)c1
<RANDOM_SMILES>
c1cc(cc(C(NC(C)C)=O)c1)NC(=O)CNC(C1CC[NH+](C(C(Nc2ccc(c(c2)C(N2CCCC2)=O)Cl)=O)C)CC1)=O c1c(c(Cl)ccc1NC(C([NH+]1CCC(CC1)C(=O)NCC(=O)Nc1cc(C(=O)NC(C)C)ccc1)C)=O)C(=O)N1CCCC1 O=C(NC(C)C)c1cccc(NC(=O)CNC(=O)C2CC[... |
<SMILES>
COc1ccccc1-c1cc(CNC(=O)c2cc(O)cc(C(=O)[O-])c2)on1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [5*]N[5*] [4*]C[8*] [14*]c1cc([14*])on1 [16*]c1cc([16*])cc(O)c1 [1*]C([6*])=O [6*]C(=O)[O-] [3*]OC
|
<SMILES>
O=C(N1CCC(N2CC[NH2+]CC2)C1)C1(c2cccc(F)c2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(N1CCC(N2CC[NH2+]CC2)C1)C1(c2ccccc2)CC1
|
<CANONICAL>
C=COC(=O)C(O)(C=C)C=Cc1ccccc1
<RANDOMIZED>
c1ccccc1C=CC(O)(C(OC=C)=O)C=C
|
<SMILES>
CCCC1CCC([NH2+]C(C)Cc2cccc(F)c2)CC1
<RANDOM_SMILES>
C1CC(CCC1CCC)[NH2+]C(Cc1cccc(F)c1)C c1ccc(F)cc1CC(C)[NH2+]C1CCC(CCC)CC1 CC([NH2+]C1CCC(CC1)CCC)Cc1cc(ccc1)F
<SELFIES>
[C][C][C][C][C][C][C][Branch2][Ring1][C][NH2+1][C][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][P]
... |
<SMILES>
C[NH2+]CCc1cc(Br)c(C(C)C)c(OC)c1
<BRICS>
[MASK]
<ANSWER>
[5*][NH2+]C [4*]CC[8*] [8*]C(C)C [16*]c1cc([16*])c([16*])c(Br)c1 [3*]OC
|
<SMILES>
COc1cc(C)cc(OC)c1C(=O)P(=O)(CC(C)CC(C)(C)C)C(=O)c1c(C)cc(C)cc1C
<RANDOM_SMILES>
c1(c(C)cc(cc1C)C)C(=O)P(C(c1c(cc(C)cc1OC)OC)=O)(CC(C)CC(C)(C)C)=O c1(c(C(=O)P(=O)(CC(C)CC(C)(C)C)C(=O)c2c(cc(cc2C)C)C)c(cc(c1)C)OC)OC c1(C)cc(C)c(C(P(CC(C)CC(C)(C)C)(C(c2c(OC)cc(C)cc2OC)=O)=O)=O)c(C)c1
<SELFIES>
[C][O][C][=C][C]... |
<SMILES>
Oc1ccc(Nc2nc(NCc3ccco3)c3ccccc3n2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Nc2nc(NCc3ccco3)c3ccccc3n2)cc1
|
<SMILES>
CN(C)C(=O)CCNC(=O)c1cnc(-c2ccccc2)nc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2ncccn2)cc1
|
<SMILES>
COC(=O)c1ccccc1NC(=O)C=Cc1cc2cc(Cl)cc(OC)c2o1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [1*]C(=O)C[7*] [5*]N[5*] [14*]c1cc2cc(Cl)cc([16*])c2o1 [1*]C([6*])=O [3*]OC [7*]C[8*]
|
<SMILES>
CCOCCOC(=O)C(CC)n1c(C)cccc1=O
<RANDOM_SMILES>
c1(=O)cccc(C)n1C(CC)C(OCCOCC)=O c1c(=O)n(C(C(OCCOCC)=O)CC)c(C)cc1 c1(=O)n(C(C(=O)OCCOCC)CC)c(C)ccc1
<SELFIES>
[C][C][O][C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][N][C][Branch1][C][C][=C][C][=C][C][Ring1][#Branch1][=O]
<BRICS>
[4*]CC [3*]O[3*] [9*]n1... |
<SMILES>
Cn1nccc1CC[NH2+]CCc1ccnn1C
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccnn1C [4*]CC[8*] [5*][NH2+][5*]
|
<SMILES>
CC1(CCOC(=O)c2ccncc2)SC(=[NH+]C2CC3CCC2C3)NC1=O
<BRICS>
[MASK]
<ANSWER>
[4*]CC[8*] [3*]O[3*] [13*]C1(C)SC(=[NH+]C2CC3CCC2C3)NC1=O [16*]c1ccncc1 [1*]C([6*])=O
|
<SMILES>
CCC(C)OC(=O)c1csc(S(N)(=O)=O)c1C
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [16*]c1csc(S(N)(=O)=O)c1C [3*]O[3*] [4*]C(C)CC
|
<SMILES>
Cc1ccc(C)c(Nc2nn3c(=O)c4ccc(C(=O)NCc5ccc(Cl)cc5)cc4nc3s2)c1
<RANDOM_SMILES>
c1(c(ccc(c1)C)C)Nc1nn2c(s1)nc1cc(C(NCc3ccc(Cl)cc3)=O)ccc1c2=O c1(cc(c(C)cc1)Nc1nn2c(s1)nc1c(ccc(C(=O)NCc3ccc(Cl)cc3)c1)c2=O)C c1cc(C(NCc2ccc(Cl)cc2)=O)cc2c1c(n1nc(Nc3cc(C)ccc3C)sc1n2)=O
<SELFIES>
[C][C][=C][C][=C][Branch1][C][C][C][... |
<SMILES>
Cc1nc2cnccc2n1-c1ccc(Cn2c(=O)sc3cc(F)c(F)cc32)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1sc2ccccc2n1Cc1ccc(-n2cnc3cnccc32)cc1
|
<CANONICAL>
Cc1cc(C)c(CO)c(N2CC3CCCC[NH+]3CC2C)n1
<RANDOMIZED>
c1(c(cc(nc1N1C(C[NH+]2C(CCCC2)C1)C)C)C)CO
|
<SMILES>
CC1CCCC2(C1)OC2c1nc2ccccc2s1
<RANDOM_SMILES>
n1c(sc2ccccc12)C1C2(CC(C)CCC2)O1 s1c2c(nc1C1C3(CCCC(C)C3)O1)cccc2 c1c2c(sc(C3C4(O3)CC(CCC4)C)n2)ccc1
<SELFIES>
[C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][Ring1][Ring2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2]
<BRICS>
[13... |
<SMILES>
O=C1NCC1NC(=O)C(c1ccco1)N(C(=O)OCc1ccccc1)C(=O)C1CCC[NH2+]1
<BRICS>
[MASK]
<ANSWER>
[13*]C1CCC[NH2+]1 [1*]C(=O)C([4*])[8*] [14*]c1ccco1 [15*]C1CNC1=O [1*]C([6*])=O [3*]O[3*] [5*]N[5*] [4*]C[8*] [16*]c1ccccc1 [5*]N([5*])[5*]
|
<CANONICAL>
COc1cc(Br)cc2c1=NC(=O)C=2c1sc(=S)n(CCC(=O)[O-])c1O
<RANDOMIZED>
C(Cn1c(=S)sc(c1O)C1C(=O)N=c2c=1cc(cc2OC)Br)C([O-])=O
|
<SMILES>
COc1ccc(C)cc1N1C(=O)C(Nc2ccccc2OC(C)C)=C(SCc2ccco2)C1=O
<RANDOM_SMILES>
c1c(cc(N2C(=O)C(Nc3ccccc3OC(C)C)=C(C2=O)SCc2occc2)c(OC)c1)C c1c(CSC2=C(Nc3c(OC(C)C)cccc3)C(=O)N(C2=O)c2cc(C)ccc2OC)occ1 O(c1ccc(C)cc1N1C(=O)C(=C(Nc2ccccc2OC(C)C)C1=O)SCc1ccco1)C
<SELFIES>
[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1... |
<SMILES>
CC(O)(CNC(=O)NCc1cccc(Cl)c1)c1ccc(Br)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc(Cl)c1 [16*]c1ccc(Br)cc1 [5*]N[5*] [4*]CC([8*])(C)O [4*]C[8*] [1*]C([1*])=O
|
<SMILES>
CCCOCCCC(CC)[NH2+]C
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
COC(=O)c1cc(NC(=O)C=Cc2ccc([N+](=O)[O-])s2)cc(C(=O)OC)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C=Cc1cccs1)Nc1ccccc1
|
<SMILES>
CC1CCC(c2ccc(-c3cc(F)c(C=CC(F)(F)F)c(F)c3)c(F)c2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2ccc(C3CCCCC3)cc2)cc1
|
<SMILES>
Cc1cc2c3c(c1)C(c1ccc(O)cc1)=NC(NC(=O)c1cc[n+]([O-])cc1)C(=O)N3CC2
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc[n+]([O-])cc1 [5*]N[5*] [1*]C([6*])=O [13*]C1N=C(c2ccc(O)cc2)c2cc(C)cc3c2N(CC3)C1=O
|
<SMILES>
CC(=O)c1ccc(OCCCC(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCCOc1ccccc1)N1CCC(c2nc3ccccc3s2)CC1
|
<SMILES>
COc1cc(C(=O)OCC(=O)Nc2c(C)cc(C)cc2C)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COC(=O)c1ccc(OCC(=O)Nc2ccccc2)cc1)Nc1ccccc1
|
<SMILES>
CC(C)(C)P(P(Cc1ccccc1)P(C(C)(C)C)C(C)(C)C)C(C)(C)C
<RANDOM_SMILES>
CC(C)(P(C(C)(C)C)P(Cc1ccccc1)P(C(C)(C)C)C(C)(C)C)C c1cc(ccc1)CP(P(C(C)(C)C)C(C)(C)C)P(C(C)(C)C)C(C)(C)C CC(C)(C)P(C(C)(C)C)P(Cc1ccccc1)P(C(C)(C)C)C(C)(C)C
<SELFIES>
[C][C][Branch1][C][C][Branch1][C][C][P][Branch2][Ring1][S][P][Branch1][#Bran... |
<SMILES>
COC(=O)C(OC1CC(O[Si](C)(C)C(C)(C)C)CC(=O)O1)c1ccccc1
<RANDOM_SMILES>
C[Si](C(C)(C)C)(C)OC1CC(=O)OC(C1)OC(c1ccccc1)C(=O)OC c1cccc(c1)C(C(=O)OC)OC1OC(CC(C1)O[Si](C)(C(C)(C)C)C)=O [Si](C(C)(C)C)(OC1CC(OC(c2ccccc2)C(OC)=O)OC(=O)C1)(C)C
<SELFIES>
[C][O][C][=Branch1][C][=O][C][Branch2][Ring1][#C][O][C][C][C][Bran... |
<SMILES>
COc1ccccc1CNC(=O)c1ccc(N2CCCC2)c(NC(=O)Nc2ccc(C)c(F)c2)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [5*]N1CCCC1 [16*]c1ccc([16*])c([16*])c1 [1*]C([6*])=O [5*]N[5*] [4*]C[8*] [16*]c1ccc(C)c(F)c1 [1*]C([1*])=O [3*]OC
|
<SMILES>
Cc1noc(C=Cc2cccs2)c1S(=O)(=O)N1CCC(C(=O)N2CCCCC2)CC1
<RANDOM_SMILES>
C1CCCCN1C(=O)C1CCN(S(=O)(c2c(noc2C=Cc2sccc2)C)=O)CC1 O=S(c1c(C=Cc2cccs2)onc1C)(=O)N1CCC(CC1)C(N1CCCCC1)=O c1(C=Cc2c(S(N3CCC(C(N4CCCCC4)=O)CC3)(=O)=O)c(no2)C)cccs1
<SELFIES>
[C][C][=N][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][S][Ring1]... |
<SMILES>
O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)NCC1(c2ccccc2)CCC1
<RANDOM_SMILES>
c1cc(ccc1)C1(CNC(=O)CNC(=O)c2cc(Cl)c(cc2)Cl)CCC1 O=C(c1ccc(Cl)c(Cl)c1)NCC(=O)NCC1(CCC1)c1ccccc1 C1CCC1(CNC(CNC(c1ccc(c(c1)Cl)Cl)=O)=O)c1ccccc1
<SELFIES>
[O][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][... |
<CANONICAL>
COC(=O)C1CCC2(CCN(C(=O)OC(C)(C)C)CC2)n2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n21
<RANDOMIZED>
C(=O)(OC)C1CCC2(n3n1c(=O)n(c3=O)Cc1ccc3c(c1)OCO3)CCN(CC2)C(=O)OC(C)(C)C
|
<CANONICAL>
CCCc1cc(C(=O)N(C)Cc2csc(C(C)C)n2)no1
<RANDOMIZED>
C(CC)c1cc(no1)C(N(Cc1csc(C(C)C)n1)C)=O
|
<SMILES>
CCCCCCC1(C)Nc2ccccc2-c2nc(=O)c(-c3ccccc3)nn21
<BRICS>
[MASK]
<ANSWER>
[14*]c1nn2c(nc1=O)-c1ccccc1NC2(C)CCCCCC [16*]c1ccccc1
|
<CANONICAL>
Cc1c(N2CCC([NH3+])C2)c(F)c(F)c2c(C[NH3+])cc(=O)n(C3CC3)c12
<RANDOMIZED>
C1C([NH3+])CN(c2c(C)c3n(C4CC4)c(=O)cc(C[NH3+])c3c(F)c2F)C1
|
<SMILES>
CC[NH+]1CCN(C(=O)c2cnc3nsnc3c2)CC1
<RANDOM_SMILES>
N1(C(c2cnc3nsnc3c2)=O)CC[NH+](CC)CC1 c1(cc2c(nc1)nsn2)C(=O)N1CC[NH+](CC)CC1 C([NH+]1CCN(CC1)C(=O)c1cnc2nsnc2c1)C
<SELFIES>
[C][C][NH1+1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=N][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][C][Ri... |
<SMILES>
CCCCn1cc(S(=O)(=O)Nc2ccc(F)cc2)c2cccnc21
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(Nc1ccccc1)c1c[nH]c2ncccc12
|
<SMILES>
CC(C)(C)CC([NH3+])Cc1nc2cc(Br)ccc2o1
<RANDOM_SMILES>
Brc1cc2c(cc1)oc(CC(CC(C)(C)C)[NH3+])n2 c12c(oc(CC([NH3+])CC(C)(C)C)n2)ccc(Br)c1 CC(C)(CC(Cc1nc2c(ccc(c2)Br)o1)[NH3+])C
<SELFIES>
[C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][C][=N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][... |
<SMILES>
CCCn1cncc1C(OCCO)C(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[9*]n1cncc1[14*] [4*]CCO [3*]O[3*] [8*]CCC [4*]C([8*])C(=O)[O-]
|
<SMILES>
Cc1c[n+]([O-])c(NCc2ccccc2F)cc1[N+](=O)[O-]
<RANDOM_SMILES>
c1(C)c[n+]([O-])c(cc1[N+](=O)[O-])NCc1c(F)cccc1 c1ccc(c(c1)CNc1[n+]([O-])cc(c([N+](=O)[O-])c1)C)F c1cccc(c1F)CNc1cc(c(C)c[n+]1[O-])[N+](=O)[O-]
<SELFIES>
[C][C][=C][N+1][Branch1][C][O-1][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F... |
<SMILES>
C[NH+]=C(NCc1ccccc1C)NCc1ccccc1[N+](=O)[O-]
<RANDOM_SMILES>
[NH+](C)=C(NCc1c(cccc1)[N+]([O-])=O)NCc1ccccc1C c1cccc(c1[N+](=O)[O-])CNC(NCc1ccccc1C)=[NH+]C C[NH+]=C(NCc1ccccc1[N+]([O-])=O)NCc1c(C)cccc1
<SELFIES>
[C][NH1+1][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][=C][C][=C][C][=... |
<CANONICAL>
CCOC(=O)c1cc(-c2cccc(OCc3ccc(C(F)(F)F)cc3)c2)on1
<RANDOMIZED>
c1c(ccc(C(F)(F)F)c1)COc1cc(-c2onc(C(=O)OCC)c2)ccc1
|
<CANONICAL>
C[NH2+]C1CCCCC1c1nc(-c2ncc(C)cn2)no1
<RANDOMIZED>
c1(-c2noc(C3C([NH2+]C)CCCC3)n2)ncc(C)cn1
|
<SMILES>
Cc1ccc(C(CC(=O)OC(C)C)NC(=O)CCCNC(=O)c2ccccc2)cc1
<RANDOM_SMILES>
O=C(NC(CC(=O)OC(C)C)c1ccc(cc1)C)CCCNC(=O)c1ccccc1 C(NC(=O)c1ccccc1)CCC(=O)NC(c1ccc(cc1)C)CC(=O)OC(C)C C(NC(CC(=O)OC(C)C)c1ccc(cc1)C)(CCCNC(c1ccccc1)=O)=O
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring2][Ring2][C][Branch1][N][C][C][=Branch1][C][=O]... |
<SMILES>
CSc1nnc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)s1
<RANDOM_SMILES>
c1c(S(=O)(N(CC(=O)Nc2nnc(s2)SC)c2ccc(c(c2)C)C)=O)ccc(c1)Cl CSc1sc(nn1)NC(=O)CN(c1ccc(C)c(C)c1)S(c1ccc(cc1)Cl)(=O)=O c1c(ccc(c1)S(N(CC(=O)Nc1nnc(SC)s1)c1ccc(C)c(c1)C)(=O)=O)Cl
<SELFIES>
[C][S][C][=N][N][=C][Branch2][Ring2][#Branch2][N][... |
<SMILES>
Cc1cc(C)c(Cl)c(C2([NH3+])CCC2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C2CCC2)cc1
|
<SMILES>
CC[NH2+]C(COCC(F)(F)F)C1CCOCC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCOCC1
|
<SMILES>
COc1ccc(-c2nc(C3CC3)c(C(=O)[O-])s2)cc1C
<BRICS>
[MASK]
<ANSWER>
[14*]c1nc([14*])c([14*])s1 [15*]C1CC1 [16*]c1ccc([16*])c(C)c1 [6*]C(=O)[O-] [3*]OC
|
<SMILES>
Fc1cccnc1NCCC1CC1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [14*]c1ncccc1F [15*]C1CC1 [4*]CC[8*]
|
<SMILES>
O=C(CNc1ccc(OCCOc2ccccc2)cc1)Nc1ccc(OCC2CCCO2)cc1
<BRICS>
[MASK]
<ANSWER>
[13*]C1CCCO1 [16*]c1ccc([16*])cc1 [3*]O[3*] [5*]N[5*] [4*]CC[4*] [16*]c1ccccc1 [4*]C[8*] [1*]C(=O)C[4*]
|
<SMILES>
CCC(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CN(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)NC1CCCCC1
|
<SMILES>
CC(C)n1ncnc1-c1cn2c([nH+]1)-c1cc(SC3CC[NH2+]CC3)ccc1OCC2
<BRICS>
[MASK]
<ANSWER>
[11*]S[11*] [15*]C1CC[NH2+]CC1 [8*]C(C)C [14*]c1cn2c([nH+]1)-c1cc([16*])ccc1OCC2 [9*]n1ncnc1[14*]
|
<SMILES>
O=c1[nH]n(-c2ccccc2F)c2c1CSC2
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1[nH]n(-c2ccccc2)c2c1CSC2
|
<SMILES>
CC(C)c1[nH]nc(C(=O)Nc2cnn(C)c2)c1N
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1cn[nH]c1)c1cc[nH]n1
|
<SMILES>
CC1CC[NH2+]C(CCO)C(=O)N1Cc1ccco1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1C[NH2+]CCCN1Cc1ccco1
|
<CANONICAL>
CC(NC(=O)c1ccc(C#N)cc1)c1cccs1
<RANDOMIZED>
c1(ccc(C#N)cc1)C(=O)NC(c1cccs1)C
|
<SMILES>
Cc1cc(C)c(NC(=O)CN(C)C(=O)c2cc3ccccc3[nH]c2=O)c(C)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc2ccccc2[nH]c1=O [5*]N[5*] [16*]c1c(C)cc(C)cc1C [5*]N([5*])C [1*]C([6*])=O [1*]C(=O)C[4*]
|
<SMILES>
COCc1cccc(-c2ocnc2CO)c1
<RANDOM_SMILES>
c1ccc(cc1COC)-c1ocnc1CO c1(CO)c(-c2cccc(COC)c2)ocn1 O(C)Cc1cc(-c2c(CO)nco2)ccc1
<SELFIES>
[C][O][C][C][=C][C][=C][C][Branch1][#Branch2][C][O][C][=N][C][=Ring1][Branch1][C][O][=C][Ring1][=N]
<BRICS>
[8*]CO [14*]c1ncoc1[14*] [16*]c1cccc([16*])c1 [4*]C[8*] [3*]OC
<SCAF... |
<SMILES>
CC(=O)N(CCC(=O)Nc1cccc(Cl)c1)Cc1ccccc1C
<RANDOM_SMILES>
Clc1cc(ccc1)NC(=O)CCN(C(C)=O)Cc1c(C)cccc1 C(C)(=O)N(Cc1c(cccc1)C)CCC(Nc1cc(Cl)ccc1)=O CC(=O)N(Cc1c(C)cccc1)CCC(Nc1cccc(Cl)c1)=O
<SELFIES>
[C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C... |
<SMILES>
CC(C)(C)OC(=O)NC(C)(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)CC(NC(=O)C1CCCCC1)c1ccccc12
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])(C)C [1*]C([6*])=O [3*]O[3*] [16*]c1c[nH]c2ccccc12 [15*]C1CCCCC1 [5*]N[5*] [5*]NC1CC2(CCN([5*])CC2)c2ccccc21 [1*]C(=O)C([4*])C[8*] [1*]C([1*])=O [4*]C(C)(C)C
|
<SMILES>
CCOc1ccc(C(=O)c2ccc(OC(C)C)cc2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1ccccc1)c1ccccc1
|
<SMILES>
CCCC(Nc1ncnc2ccccc12)c1cccs1
<RANDOM_SMILES>
C(C)CC(Nc1ncnc2c1cccc2)c1cccs1 c1nc(c2c(n1)cccc2)NC(c1cccs1)CCC s1cccc1C(Nc1ncnc2ccccc12)CCC
<SELFIES>
[C][C][C][C][Branch1][S][N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1]
<BRICS>
[5*]N[5*] [14*]c1ncnc... |
<SMILES>
CC(C)(CCC[NH3+])CNC(=O)c1cccc(=O)[nH]1
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1cccc[nH]1
|
<SMILES>
Cc1cc(OCCCC2CCC[NH2+]C2)ccc1-c1cn[nH]c(=O)c1
<RANDOM_SMILES>
c1c(cn[nH]c1=O)-c1c(C)cc(OCCCC2CCC[NH2+]C2)cc1 c1(c(ccc(OCCCC2CCC[NH2+]C2)c1)-c1cn[nH]c(=O)c1)C C1CCC(C[NH2+]1)CCCOc1cc(c(-c2cn[nH]c(c2)=O)cc1)C
<SELFIES>
[C][C][=C][C][Branch1][=N][O][C][C][C][C][C][C][C][NH2+1][C][Ring1][=Branch1][=C][C][=C][Rin... |
<SMILES>
Cc1c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)nn(C)c1N1CCc2cc(C#N)ccc21
<RANDOM_SMILES>
N1(c2ccc(cc2CC1)C#N)c1n(nc(c1C)C(NC1C2CC3(CC1CC(C3)C2)O)=O)C n1n(c(c(c1C(NC1C2CC3CC1CC(C2)(C3)O)=O)C)N1c2c(cc(cc2)C#N)CC1)C C(#N)c1ccc2N(CCc2c1)c1c(c(nn1C)C(=O)NC1C2CC3(O)CC(CC1C3)C2)C
<SELFIES>
[C][C][C][Branch2][Ring1][O][C][=Branc... |
<CANONICAL>
O=c1oc2ccc([N+](=O)[O-])cc2n1CCCSc1n[nH]c(-c2ccccc2F)n1
<RANDOMIZED>
c12n(CCCSc3nc(-c4ccccc4F)[nH]n3)c(=O)oc1ccc(c2)[N+]([O-])=O
|
<SMILES>
COCCNS(=O)(=O)C(C#N)=Cc1ccc(N(C)C)cc1
<RANDOM_SMILES>
CN(c1ccc(cc1)C=C(C#N)S(NCCOC)(=O)=O)C C(=Cc1ccc(N(C)C)cc1)(S(=O)(NCCOC)=O)C#N C(COC)NS(=O)(=O)C(=Cc1ccc(cc1)N(C)C)C#N
<SELFIES>
[C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][C][=C][C][=C][Branch1][=Branch1][N][Branch1... |
<SMILES>
O=C([O-])C(=Cc1ccccc1OCc1ccc(Cl)cc1Cl)Sc1nc2ccccc2o1
<SCAFFOLD>
[MASK]
<ANSWER>
C(=Cc1ccccc1OCc1ccccc1)Sc1nc2ccccc2o1
|
<SMILES>
CSc1nnc2n(Cc3ccccc3)c(=O)c3cccnc3n12
<RANDOM_SMILES>
n1c2n(c3ncccc3c(n2Cc2ccccc2)=O)c(SC)n1 n1nc(n2c1n(Cc1ccccc1)c(=O)c1c2nccc1)SC c1cccc(Cn2c3nnc(SC)n3c3ncccc3c2=O)c1
<SELFIES>
[C][S][C][=N][N][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1... |
<SMILES>
Brc1cc(Br)nc(C2(c3ccccc3)CC2)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C2(c3ncccn3)CC2)cc1
|
<SMILES>
Cn1c2ccncc2c2ccc(-c3ccc(CCCOCCOCCOCCOCCO)nc3)cc21
<RANDOM_SMILES>
O(CCOCCOCCOCCCc1ccc(cn1)-c1cc2n(C)c3ccncc3c2cc1)CCO C(OCCCc1ncc(-c2ccc3c(n(c4c3cncc4)C)c2)cc1)COCCOCCOCCO c1(cc2n(c3ccncc3c2cc1)C)-c1cnc(cc1)CCCOCCOCCOCCOCCO
<SELFIES>
[C][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1]... |
<CANONICAL>
O=c1[nH]c2cc(N=Cc3ccc4c(c3)OCO4)ccc2c2ccccc12
<RANDOMIZED>
c12OCOc2ccc(c1)C=Nc1ccc2c3ccccc3c(=O)[nH]c2c1
|
<SMILES>
Nc1ccc(CCN2C(=O)c3ccc(Br)cc3C2=O)cc1
<RANDOM_SMILES>
N1(CCc2ccc(cc2)N)C(c2c(C1=O)cc(Br)cc2)=O O=C1c2c(C(N1CCc1ccc(cc1)N)=O)ccc(c2)Br c1c(N)ccc(c1)CCN1C(c2ccc(Br)cc2C1=O)=O
<SELFIES>
[N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]... |
<SMILES>
Cc1ccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CN(C(=O)c2ccco2)C(C)C)cc1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccco1 [4*]C(C)C [5*]N[5*] [16*]c1ccccc1 [5*]N([5*])[5*] [16*]c1ccc(C)cc1 [1*]C([6*])=O [9*]n1nc(C)c([16*])c1[14*] [1*]C(=O)C[4*]
|
<CANONICAL>
CC1CN(CCO)c2ccccc2C[NH2+]1
<RANDOMIZED>
C(N1c2c(cccc2)C[NH2+]C(C1)C)CO
|
<CANONICAL>
O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cncn1-c1ccc(F)cc1
<RANDOMIZED>
C1(CC[NH+](CC1)Cc1ccccc1)NC(c1cncn1-c1ccc(cc1)F)=O
|
<SMILES>
CCOC(=O)CCC(O)CC(=O)OC
<RANDOM_SMILES>
C(OCC)(CCC(O)CC(=O)OC)=O C(CC(=O)OCC)C(CC(OC)=O)O CCOC(CCC(CC(OC)=O)O)=O
<SELFIES>
[C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O][C]
<BRICS>
[4*]CC [1*]C(=O)CCC(O)CC([1*])=O [3*]OC [3*]O[3*]
<SCAFFOLD>
<TAGS>
|
<SMILES>
CC(C)C([NH3+])C(=O)NCC1(CO)CCCCC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCCCC1
|
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