text stringlengths 37 3.91k |
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<SMILES>
COc1cc(NC2=[NH+]CCN2)c(Br)cc1Br
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(NC2=[NH+]CCN2)cc1
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<SMILES>
CC[NH2+]CC(C(C)C)N(C)Cc1csc(C)n1
<RANDOM_SMILES>
CC[NH2+]CC(C(C)C)N(C)Cc1nc(C)sc1 CC(C)C(C[NH2+]CC)N(C)Cc1nc(sc1)C CC[NH2+]CC(C(C)C)N(Cc1nc(C)sc1)C
<SELFIES>
[C][C][NH2+1][C][C][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][C][C][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1]
<BRICS>
[4*]CC([4*]... |
<SMILES>
CCCOc1ccccc1Oc1ccc(C(C)O)c(Cl)c1
<BRICS>
[MASK]
<ANSWER>
[8*]C(C)O [16*]c1ccccc1[16*] [3*]O[3*] [16*]c1ccc([16*])c(Cl)c1 [4*]CCC
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<SMILES>
CCC[NH2+]C(Cc1ccc(Cl)cc1)Cc1sccc1Br
<BRICS>
[MASK]
<ANSWER>
[14*]c1sccc1Br [4*]CCC [5*][NH2+][5*] [16*]c1ccc(Cl)cc1 [4*]C(C[8*])C[8*]
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<SMILES>
CN1CC[NH2+]CC1C(=O)Nc1ccc(F)c(F)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)C1C[NH2+]CCN1
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<SMILES>
COC(=O)c1ccc(COC(=O)CSc2ccc(Br)cc2)cc1
<RANDOM_SMILES>
c1(ccc(cc1)COC(=O)CSc1ccc(Br)cc1)C(=O)OC C(c1ccc(cc1)COC(CSc1ccc(Br)cc1)=O)(=O)OC O=C(CSc1ccc(cc1)Br)OCc1ccc(cc1)C(OC)=O
<SELFIES>
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][... |
<CANONICAL>
CC(C)(CO)SC1C[NH2+]C1
<RANDOMIZED>
C1[NH2+]CC1SC(C)(CO)C
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<CANONICAL>
CCC1CCCCC1=Nc1ncccc1C
<RANDOMIZED>
C1(=Nc2ncccc2C)C(CC)CCCC1
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<CANONICAL>
Brc1cc(-c2ccc(OC3CC3)cc2)nc(C2CC2)n1
<RANDOMIZED>
C1CC1Oc1ccc(-c2nc(C3CC3)nc(c2)Br)cc1
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<SMILES>
Cc1noc(C)c1C(=O)N1CCC(Cc2cnc(C[NH+](C)C)cn2)CC1
<BRICS>
[MASK]
<ANSWER>
[5*][NH+](C)C [8*]C[8*] [4*]C[8*] [16*]c1c(C)noc1C [5*]N1CCC([15*])CC1 [14*]c1cnc([14*])cn1 [1*]C([6*])=O
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<SMILES>
CCCCCCCCCC(C)(C)c1ccc(C2CCCC(=O)C2)c(O)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CCCC(c2ccccc2)C1
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<SMILES>
CC(C)Nc1ccc(C(=O)Nc2cccc(Cl)c2Cl)nn1
<RANDOM_SMILES>
n1c(C(Nc2cccc(c2Cl)Cl)=O)ccc(n1)NC(C)C c1c(NC(c2nnc(NC(C)C)cc2)=O)c(Cl)c(cc1)Cl c1(ccc(C(Nc2c(Cl)c(ccc2)Cl)=O)nn1)NC(C)C
<SELFIES>
[C][C][Branch1][C][C][N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1]... |
<SMILES>
CCCc1[nH+]ccn1CC(C#N)(NC(C)C)C1CC1
<RANDOM_SMILES>
c1[nH+]c(CCC)n(c1)CC(C1CC1)(C#N)NC(C)C N#CC(NC(C)C)(Cn1cc[nH+]c1CCC)C1CC1 CC(NC(C1CC1)(Cn1cc[nH+]c1CCC)C#N)C
<SELFIES>
[C][C][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][Branch1][Ring1][C][#N][Branch1][#Branch1][N][C][Branch1][C][C][C][C][C][C][Ring1][Rin... |
<SMILES>
CC1CNC(=O)N(CCC#N)C1=O
<BRICS>
[MASK]
<ANSWER>
[8*]CCC#N [10*]N1C(=O)NCC(C)C1=O
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<SMILES>
CC1(C#N)CCCNC12CC2
<BRICS>
[MASK]
<ANSWER>
CC1(C#N)CCCNC12CC2
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<CANONICAL>
CC(C)([NH2+]Cc1nc(Cc2ccccc2)no1)C1CC1
<RANDOMIZED>
C1(C(C)(C)[NH2+]Cc2nc(no2)Cc2ccccc2)CC1
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<SMILES>
CCCCN(C)c1ccc(C(=O)NC(C)(C[NH3+])C(C)C)cc1
<RANDOM_SMILES>
C(CN(C)c1ccc(cc1)C(=O)NC(C[NH3+])(C)C(C)C)CC CC(C)C(C[NH3+])(C)NC(=O)c1ccc(cc1)N(CCCC)C C(C(C(C)C)(C)NC(c1ccc(cc1)N(CCCC)C)=O)[NH3+]
<SELFIES>
[C][C][C][C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][C][... |
<SMILES>
COC(=O)c1cc(Cl)ccc1NC(c1cccs1)C(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(NCc2cccs2)cc1
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<CANONICAL>
CCC[NH2+]C1CCCN(C(=O)c2c(C)cc(C)cc2C)C1
<RANDOMIZED>
C1C([NH2+]CCC)CCCN1C(=O)c1c(cc(cc1C)C)C
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<SMILES>
CSCCC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)CC1
<RANDOM_SMILES>
c1(ccc(cc1)C(=O)[O-])S(N1CCN(CC1)C(CCSC)=O)(=O)=O O=S(=O)(N1CCN(C(=O)CCSC)CC1)c1ccc(C(=O)[O-])cc1 c1(ccc(cc1)S(N1CCN(CC1)C(=O)CCSC)(=O)=O)C(=O)[O-]
<SELFIES>
[C][S][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][S][=Branch1][C]... |
<SMILES>
C[NH+]=C(NCCC[NH+]1CCN(c2ncccn2)CC1)NCCSc1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
[NH+]=C(NCCC[NH+]1CCN(c2ncccn2)CC1)NCCSc1ccccc1
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<CANONICAL>
COc1cc(C)c(C)cc1-c1ccnc(N)c1C#N
<RANDOMIZED>
COc1cc(c(cc1-c1ccnc(N)c1C#N)C)C
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<SMILES>
O=C([O-])C1C[NH2+]Cc2[nH]c3cnccc3c21
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc2c3c([nH]c2cn1)C[NH2+]CC3
|
<SMILES>
CS(=O)(=O)c1cc([N+](=O)[O-])c(N(Cc2ccccc2)C2CC2)s1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CN(c2cccs2)C2CC2)cc1
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<CANONICAL>
Cn1cncc1CCNC(=O)C(C)(C)c1ccccc1
<RANDOMIZED>
c1ncn(C)c1CCNC(=O)C(c1ccccc1)(C)C
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<SMILES>
CCC(C)N(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)cc1C
<RANDOM_SMILES>
C(N(S(c1ccc(C)cc1C)(=O)=O)C1CCS(=O)(=O)C1)(C)CC S1(=O)(=O)CCC(C1)N(S(c1ccc(cc1C)C)(=O)=O)C(C)CC S1(=O)(CCC(N(S(c2ccc(cc2C)C)(=O)=O)C(C)CC)C1)=O
<SELFIES>
[C][C][C][Branch1][C][C][N][Branch1][=C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ri... |
<SMILES>
Cc1cc(C)c(C2[NH2+]CCc3sccc32)c(C)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C2[NH2+]CCc3sccc32)cc1
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<SMILES>
Cc1ccc(C)c(OCCC(C[NH3+])c2ccc(F)cc2)c1
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [4*]CCC([8*])C[NH3+] [16*]c1ccc(F)cc1 [16*]c1cc(C)ccc1C
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<SMILES>
O=C([O-])C(CCSc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(CCCSc1ccccc1)c1ccc(-c2ccccc2)cc1
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<SMILES>
CCOc1ncc(Nc2cc(C(C)(C)CC(=O)[O-])ccc2N(CC)C(CC)CC)cn1
<RANDOM_SMILES>
C(C)C(CC)N(c1ccc(C(C)(CC([O-])=O)C)cc1Nc1cnc(nc1)OCC)CC CC(C)(CC(=O)[O-])c1cc(c(N(C(CC)CC)CC)cc1)Nc1cnc(OCC)nc1 O(CC)c1ncc(Nc2c(ccc(c2)C(CC(=O)[O-])(C)C)N(CC)C(CC)CC)cn1
<SELFIES>
[C][C][O][C][=N][C][=C][Branch2][Ring2][Branch1][N][C][=C]... |
<SMILES>
Cc1nn(C)cc1C(=O)N1Cc2ccccc2NCCC2CCC(C1)[NH+]2C(C)C
<RANDOM_SMILES>
[NH+]1(C(C)C)C2CN(Cc3c(cccc3)NCCC1CC2)C(=O)c1c(C)nn(c1)C c12ccccc2CN(CC2[NH+](C(CCN1)CC2)C(C)C)C(=O)c1cn(nc1C)C C1CC2CCC([NH+]2C(C)C)CN(C(c2cn(nc2C)C)=O)Cc2ccccc2N1
<SELFIES>
[C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][... |
<CANONICAL>
CC(=O)c1csc(N2C3CCC2CC3)n1
<RANDOMIZED>
c1(nc(N2C3CCC2CC3)sc1)C(=O)C
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<SMILES>
CS(=O)(=O)NC(=O)c1ccc(COc2cccc(-c3ccc(OCC4CC4)cn3)c2)cc1
<RANDOM_SMILES>
O=S(C)(=O)NC(=O)c1ccc(cc1)COc1cccc(c1)-c1ccc(cn1)OCC1CC1 c1(OCC2CC2)cnc(cc1)-c1cc(OCc2ccc(cc2)C(=O)NS(=O)(C)=O)ccc1 c1(-c2ncc(OCC3CC3)cc2)cc(OCc2ccc(cc2)C(NS(=O)(=O)C)=O)ccc1
<SELFIES>
[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Br... |
<SMILES>
C1CCCC([NH2+]CC2CC[NH+](C3CCCC3)C2)CCC1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCCC1 [5*][NH+]1CCC([15*])C1 [4*]C[8*] [5*][NH2+][5*] [15*]C1CCCCCCC1
|
<SMILES>
CCc1ccccc1-c1cccc(C(C(N)=O)c2c(Cl)cccc2Cl)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Cc2cccc(-c3ccccc3)n2)cc1
|
<SMILES>
CC[NH2+]C1CCC(C)(C)CC1OC1CC(C)CC(C)(C)C1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCC(OC2CCCCC2)CC1
|
<SMILES>
CCOC(=O)C(C#N)=Cc1ccc(OC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c(OCC)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Oc1ccccc1)c1ccccc1
|
<CANONICAL>
C[NH+](CC(=O)NC(=O)NCC(F)(F)F)Cc1ccccc1Br
<RANDOMIZED>
C([NH+](C)CC(=O)NC(NCC(F)(F)F)=O)c1ccccc1Br
|
<SMILES>
CCOc1ccccc1C(=O)N1CCC(N2C(=O)CNC2=O)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1ccccc1)N1CCC(N2C(=O)CNC2=O)CC1
|
<SMILES>
COc1nc(Cl)ncc1Nc1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Nc2cncnc2)cc1
|
<SMILES>
CCOC(=O)C(CC)c1cnccc1C(F)(F)F
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccncc1
|
<SMILES>
C[NH2+]C(C)(CN1CCN2CCCC2C1)C(N)=O
<RANDOM_SMILES>
C(C)([NH2+]C)(CN1CC2N(CC1)CCC2)C(N)=O C(N1CC2CCCN2CC1)C(C(=O)N)(C)[NH2+]C C1C2CN(CC(C)([NH2+]C)C(=O)N)CCN2CC1
<SELFIES>
[C][NH2+1][C][Branch1][C][C][Branch1][#C][C][N][C][C][N][C][C][C][C][Ring1][Branch1][C][Ring1][=Branch2][C][Branch1][C][N][=O]
<BRICS>
[4... |
<SMILES>
CN(C(=O)OC(C)(C)C)C(C[NH3+])c1ccncc1
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [5*]N([5*])C [16*]c1ccncc1 [1*]C([1*])=O [4*]C(C)(C)C [4*]C([8*])C[NH3+]
|
<SMILES>
CC(C)n1c(CO)nnc1-c1cc(Cl)cc([N+](=O)[O-])c1
<BRICS>
[MASK]
<ANSWER>
[8*]CO [8*]C(C)C [16*]c1cc(Cl)cc([N+](=O)[O-])c1 [9*]n1c([14*])nnc1[14*]
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<SMILES>
CCN(CC)C(N)=[NH+]CC(C)(C)C1CCCC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCCC1
|
<CANONICAL>
CCNc1cc(NC(C)CCCC(C)C)nc(SC)n1
<RANDOMIZED>
CCNc1nc(nc(c1)NC(C)CCCC(C)C)SC
|
<CANONICAL>
CSc1ccccc1N1CCCN(c2c(C)cc(C)cc2C)C1
<RANDOMIZED>
C1N(c2ccccc2SC)CCCN1c1c(cc(cc1C)C)C
|
<SMILES>
COc1ccccc1N1C(=O)SC(=Cc2cccc(C)c2)C1=O
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [7*]C1SC(=O)N([10*])C1=O [16*]c1cccc(C)c1 [7*]C[8*] [3*]OC
|
<SMILES>
Cc1cccc(OCCC(C#N)c2cccc(N(C)C)c2)c1
<RANDOM_SMILES>
c1c(cccc1OCCC(C#N)c1cccc(N(C)C)c1)C C(Oc1cccc(c1)C)CC(C#N)c1cccc(N(C)C)c1 c1c(cccc1C)OCCC(C#N)c1cc(ccc1)N(C)C
<SELFIES>
[C][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C... |
<SMILES>
CC(C)CC([NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(CCC[NH+]=C(N)N)C(=O)NCC(=O)[O-]
<RANDOM_SMILES>
CC(CC([NH3+])C(NC(CC([O-])=O)C(=O)NC(CCC[NH+]=C(N)N)C(=O)NCC(=O)[O-])=O)C O=C(NC(C(NC(C(NCC([O-])=O)=O)CCC[NH+]=C(N)N)=O)CC(=O)[O-])C(CC(C)C)[NH3+] C(CCC(NC(C(NC(=O)C([NH3+])CC(C)C)CC([O-])=O)=O)C(=O)NCC(=O)[O-])[NH+]=C... |
<CANONICAL>
CC(C)c1cc(Br)ccc1OCC(=O)Nc1ccc(N(C)C)cc1
<RANDOMIZED>
c1cc(N(C)C)ccc1NC(=O)COc1ccc(cc1C(C)C)Br
|
<SMILES>
O=C(NC1CCCC[NH2+]C1)c1cc(Cl)cc(Cl)c1
<RANDOM_SMILES>
O=C(c1cc(Cl)cc(Cl)c1)NC1CCCC[NH2+]C1 N(C(=O)c1cc(Cl)cc(Cl)c1)C1CCCC[NH2+]C1 C1(CCCC[NH2+]C1)NC(=O)c1cc(Cl)cc(Cl)c1
<SELFIES>
[O][=C][Branch1][O][N][C][C][C][C][C][NH2+1][C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branc... |
<CANONICAL>
CCC[NH2+]C(COC)Cn1cc(-c2ccccc2)cn1
<RANDOMIZED>
C(C([NH2+]CCC)COC)n1cc(cn1)-c1ccccc1
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<CANONICAL>
C[NH2+]C(CC1=CCCCC1)c1cc(Br)ccc1F
<RANDOMIZED>
C1CCCCC=1CC(c1c(ccc(c1)Br)F)[NH2+]C
|
<CANONICAL>
CC(=O)NC12C[NH2+]CCC1C(c1ccccc1)N(C(=O)C1(c3ccc(Cl)cc3)CCCC1)C2
<RANDOMIZED>
c1(Cl)ccc(cc1)C1(C(N2C(c3ccccc3)C3C(NC(=O)C)(C2)C[NH2+]CC3)=O)CCCC1
|
<SMILES>
CC(C)[NH2+]Cc1cccn1Cc1nccn1C(F)F
<RANDOM_SMILES>
c1c(n(cc1)Cc1nccn1C(F)F)C[NH2+]C(C)C c1(nccn1C(F)F)Cn1c(C[NH2+]C(C)C)ccc1 CC(C)[NH2+]Cc1cccn1Cc1nccn1C(F)F
<SELFIES>
[C][C][Branch1][C][C][NH2+1][C][C][=C][C][=C][N][Ring1][Branch1][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F]
<BRICS>
[9*]n1ccnc1... |
<SMILES>
Cc1ccc(-c2cc(C(=O)NCC3(O)CCC3)on2)cc1
<RANDOM_SMILES>
Cc1ccc(-c2noc(c2)C(NCC2(CCC2)O)=O)cc1 C1CC(C1)(O)CNC(c1cc(-c2ccc(cc2)C)no1)=O C1C(CC1)(O)CNC(=O)c1cc(-c2ccc(cc2)C)no1
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][Ring1][... |
<SMILES>
CCC(C(=O)[O-])N1C(=O)C(C)(C)Cc2ccc(N)cc21
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CCc2ccccc2N1
|
<CANONICAL>
CCc1nc(N(CC)C(CC)(P(=O)([O-])[O-])P(=O)([O-])[O-])c2c(CC)c(Br)sc2n1
<RANDOMIZED>
c1(CC)nc(N(C(P([O-])(=O)[O-])(CC)P([O-])(=O)[O-])CC)c2c(c(sc2n1)Br)CC
|
<SMILES>
COc1ccccc1OCCNC(=O)c1ccc(N2CC[NH+](C(C)C)CC2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCCOc1ccccc1)c1ccc(N2CC[NH2+]CC2)cc1
|
<SMILES>
CS(=O)(=O)N1CCCC1c1noc(CCC(=O)NC2CCCCCC2)n1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCCC1[13*] [5*]N[5*] [1*]C(=O)CC[8*] [14*]c1noc([14*])n1 [15*]C1CCCCCC1 [12*]S(C)(=O)=O
|
<CANONICAL>
CCOC(=O)C1CCN(C(=O)Cc2csc3nc(C)c(-c4cc(C)n(-c5ccccc5Cl)n4)c(=O)n23)CC1
<RANDOMIZED>
CCOC(C1CCN(C(Cc2csc3nc(C)c(c(=O)n23)-c2nn(c(C)c2)-c2ccccc2Cl)=O)CC1)=O
|
<SMILES>
CCCCOc1cc(C(=O)CI)cc(OCCCC)c1OCCCC
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
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<SMILES>
Cc1cc(C)cc(CC2(CBr)CC3CC3C2)c1
<RANDOM_SMILES>
c1c(cc(cc1CC1(CC2CC2C1)CBr)C)C c1(cc(CC2(CBr)CC3C(C3)C2)cc(C)c1)C C1(CC2CC2C1)(Cc1cc(C)cc(C)c1)CBr
<SELFIES>
[C][C][=C][C][Branch1][C][C][=C][C][Branch1][S][C][C][Branch1][Ring1][C][Br][C][C][C][C][Ring1][Ring1][C][Ring1][Branch2][=C][Ring1][S]
<BRICS>
[8*]C[8... |
<SMILES>
O=C([O-])C(=O)CCCCCOc1ccc(-c2ccccc2)cc1
<RANDOM_SMILES>
[O-]C(=O)C(CCCCCOc1ccc(-c2ccccc2)cc1)=O C(=O)(C(=O)CCCCCOc1ccc(cc1)-c1ccccc1)[O-] C(C([O-])=O)(=O)CCCCCOc1ccc(-c2ccccc2)cc1
<SELFIES>
[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][C][C][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][R... |
<SMILES>
C=CCCC(COC1CCCCO1)(c1ccccc1)c1ccccc1
<BRICS>
[MASK]
<ANSWER>
[13*]C1CCCCO1 [3*]O[3*] [16*]c1ccccc1 [4*]CC([8*])([8*])CCC=C
|
<SMILES>
CCCNC(=O)C(C)OC(=O)CNC(=O)c1cccc(Br)c1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C [3*]O[3*] [5*]N[5*] [4*]CCC [16*]c1cccc(Br)c1 [1*]C([6*])=O [1*]C(=O)C[4*]
|
<CANONICAL>
CCN(C(=O)CN(c1c(F)cccc1F)S(C)(=O)=O)c1ccccc1
<RANDOMIZED>
c1(c(c(ccc1)F)N(CC(N(c1ccccc1)CC)=O)S(C)(=O)=O)F
|
<SMILES>
COc1cc(Cl)cc(C=O)c1OCCC1CCCC[NH+]1C
<BRICS>
[MASK]
<ANSWER>
[13*]C1CCCC[NH+]1C [4*]CC[8*] [3*]O[3*] [16*]c1cc(Cl)cc(C=O)c1[16*] [3*]OC
|
<SMILES>
CCc1nc(-c2ccoc2C)nc2c1C[NH2+]C2
<RANDOM_SMILES>
c1(c(C)occ1)-c1nc(c2c(n1)C[NH2+]C2)CC C1c2nc(nc(c2C[NH2+]1)CC)-c1c(occ1)C n1c(CC)c2c(C[NH2+]C2)nc1-c1ccoc1C
<SELFIES>
[C][C][C][=N][C][Branch1][=Branch2][C][C][=C][O][C][=Ring1][Branch1][C][=N][C][=C][Ring1][N][C][NH2+1][C][Ring1][Branch1]
<BRICS>
[8*]CC [14*... |
<SMILES>
C=CC(=CCCCC1(CO)CC[NH2+]CC1)C[NH3+]
<SCAFFOLD>
[MASK]
<ANSWER>
C1CC[NH2+]CC1
|
<SMILES>
Cc1cc(C)c(C2(C)CC(C(=O)COc3ccccc3)C2)c(C)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COc1ccccc1)C1CC(c2ccccc2)C1
|
<SMILES>
C=CCC(CCCC)(CC(=C)O)OC(=O)C(C)(CC(C)C)C(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
COc1ccc(-c2cccc(C(=O)NCCc3c(C)[nH]c4c(F)ccc(C)c34)c2)cc1
<BRICS>
[MASK]
<ANSWER>
[4*]CC[8*] [16*]c1ccc([16*])cc1 [16*]c1cccc([16*])c1 [5*]N[5*] [16*]c1c(C)[nH]c2c(F)ccc(C)c12 [1*]C([6*])=O [3*]OC
|
<SMILES>
O=C([O-])c1ccn2c(-c3ccccc3)nc(Cl)c2c1
<BRICS>
[MASK]
<ANSWER>
[6*]C(=O)[O-] [14*]c1nc(Cl)c2cc([16*])ccn12 [16*]c1ccccc1
|
<SMILES>
NNc1ccncc1C(=O)Nc1cc(Cl)ccc1F
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [1*]C([6*])=O [16*]c1cnccc1NN [16*]c1cc(Cl)ccc1F
|
<SMILES>
CC(C)CC(CO)n1cnc2c(Nc3ccccc3C(=O)[O-])ncnc21
<RANDOM_SMILES>
c1(Nc2c(cccc2)C(=O)[O-])ncnc2n(C(CO)CC(C)C)cnc21 c1nc2c(n1C(CC(C)C)CO)ncnc2Nc1c(C([O-])=O)cccc1 CC(C)CC(n1c2ncnc(Nc3c(cccc3)C(=O)[O-])c2nc1)CO
<SELFIES>
[C][C][Branch1][C][C][C][C][Branch1][Ring1][C][O][N][C][=N][C][=C][Branch1][#C][N][C][=C][C][=... |
<SMILES>
Cc1cc(C)c(C#N)c(SC2=C(Nc3ccc(C(F)(F)F)cc3)C(=O)N(c3cc(Cl)ccc3C)C2=O)n1
<RANDOM_SMILES>
N(C1C(N(C(=O)C=1Sc1c(c(cc(C)n1)C)C#N)c1c(C)ccc(Cl)c1)=O)c1ccc(cc1)C(F)(F)F c1c(C)c(C#N)c(nc1C)SC1=C(C(N(c2c(C)ccc(Cl)c2)C1=O)=O)Nc1ccc(C(F)(F)F)cc1 Cc1cc(C)nc(c1C#N)SC1C(=O)N(c2c(ccc(c2)Cl)C)C(=O)C=1Nc1ccc(C(F)(F)F)cc1
<S... |
<SMILES>
CC[NH2+]Cc1ccc(COc2ccccc2OCC)s1
<RANDOM_SMILES>
C([NH2+]Cc1ccc(s1)COc1c(cccc1)OCC)C C(C)Oc1ccccc1OCc1sc(C[NH2+]CC)cc1 CCOc1ccccc1OCc1sc(C[NH2+]CC)cc1
<SELFIES>
[C][C][NH2+1][C][C][=C][C][=C][Branch1][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][S][Ring1][S]
<BRICS>
[16*]c1ccccc1[16*] [4*]CC [3*... |
<SMILES>
Cc1cc(F)c(C([NH3+])CC(=O)[O-])cc1Cl
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc(Cl)c(C)cc1F [8*]C([NH3+])CC(=O)[O-]
|
<SMILES>
O=C(NCC[NH+]1CCN(c2ccccc2)CC1)c1ccc(-n2cnc3ccccc32)cc1
<RANDOM_SMILES>
c1(C(=O)NCC[NH+]2CCN(c3ccccc3)CC2)ccc(-n2cnc3c2cccc3)cc1 C(NCC[NH+]1CCN(CC1)c1ccccc1)(c1ccc(cc1)-n1c2ccccc2nc1)=O c1cc(-n2c3ccccc3nc2)ccc1C(=O)NCC[NH+]1CCN(c2ccccc2)CC1
<SELFIES>
[O][=C][Branch2][Ring1][=Branch1][N][C][C][NH1+1][C][C][N]... |
<SMILES>
CCc1ccccc1NCc1cccc(C(=O)Nc2cccc(C)c2)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [16*]c1cccc([16*])c1 [5*]N[5*] [16*]c1cccc(C)c1 [4*]C[8*] [8*]CC [1*]C([6*])=O
|
<CANONICAL>
CC(=O)NNC(=O)C(C)(Cl)Cl
<RANDOMIZED>
C(NNC(=O)C)(C(Cl)(C)Cl)=O
|
<SMILES>
COc1ccccc1C(=O)Nc1ccc(F)c(NC(=O)C(C)NC(=O)C2CC[NH+](C(C)C(=O)Nc3cc(C(=O)Nc4ccccc4)ccc3Cl)CC2)c1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C [16*]c1ccccc1[16*] [16*]c1ccc(Cl)c([16*])c1 [5*][NH+]1CCC([15*])CC1 [5*]N[5*] [16*]c1ccccc1 [16*]c1ccc(F)c([16*])c1 [1*]C([6*])=O [3*]OC
|
<SMILES>
Cc1ccsc1C=C1Oc2cc(OC(=O)C(C)C)ccc2C1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1C(=Cc2cccs2)Oc2ccccc21
|
<SMILES>
COc1ccc2c(c1)C1(OC(CCn3cc(C(CO)c4ccccc4)nn3)C([Si](C)(C)O)C1C)C(=O)N2Cc1ccc(N2C(=O)COc3ccccc32)cc1
<BRICS>
[MASK]
<ANSWER>
[8*]C([8*])CO [8*]CN1C(=O)C2(OC([13*])C([Si](C)(C)O)C2C)c2cc([16*])ccc21 [16*]c1ccc(N2C(=O)COc3ccccc32)cc1 [8*]CC[8*] [16*]c1ccccc1 [9*]n1cc([14*])nn1 [3*]OC
|
<SMILES>
CCCC(CCO)[NH+]1CCCC(O)C1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CC[NH2+]CC1
|
<SMILES>
CCS(=O)(=O)CCCC1(C[NH2+]C2CC2)CCCC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCC(C[NH2+]C2CC2)C1
|
<SMILES>
O=C(NC1COc2ccccc2C1)N1CC[NH2+]CC1c1cccnc1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CC[NH2+]CC1[13*] [16*]c1cccnc1 [5*]N[5*] [15*]C1COc2ccccc2C1 [1*]C([1*])=O
|
<SMILES>
COc1ccc(COC2C(OCc3ccccc3)C(O)CC(=O)CC(O[Si](C)(C)C(C)(C)C)C2(C)C)cc1
<RANDOM_SMILES>
C(OC1C(OCc2ccccc2)C(O)CC(=O)CC(C1(C)C)O[Si](C(C)(C)C)(C)C)c1ccc(OC)cc1 O(C1C(C)(C(OCc2ccc(OC)cc2)C(OCc2ccccc2)C(O)CC(=O)C1)C)[Si](C(C)(C)C)(C)C c1(ccc(COC2C(C)(C)C(CC(CC(C2OCc2ccccc2)O)=O)O[Si](C(C)(C)C)(C)C)cc1)OC
<SELFIES... |
<SMILES>
NC(=O)C([NH2+]Cc1ccccc1)c1cccnc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C[NH2+]Cc2cccnc2)cc1
|
<SMILES>
CC(O)(C1CCOC1)C1C2C[NH2+]C1C2
<BRICS>
[MASK]
<ANSWER>
[15*]C1C2C[NH2+]C1C2 [15*]C1CCOC1 [8*]C([8*])(C)O
|
<SMILES>
CC(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)NCc1ccco1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C [14*]c1ccco1 [16*]c1ccc([16*])c([N+](=O)[O-])c1 [5*]N[5*] [8*]C(F)(F)F [4*]C[8*]
|
<CANONICAL>
C[NH+](C)C1(c2ccc(F)cc2)CCC2(CC1)[NH2+]CCc1c2[nH]c2ccccc12
<RANDOMIZED>
c1c2c([nH]c3c2CC[NH2+]C23CCC([NH+](C)C)(CC2)c2ccc(cc2)F)ccc1
|
<CANONICAL>
Cc1cc(C(=O)[O-])cc(C(=O)N2CCOC(C)(C)C2)c1
<RANDOMIZED>
c1(cc(C([O-])=O)cc(c1)C)C(=O)N1CCOC(C)(C1)C
|
<SMILES>
O=c1c(Cl)cn(Cc2ccccc2)c(=O)n1Cc1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1ccn(Cc2ccccc2)c(=O)n1Cc1ccccc1
|
<SMILES>
CCOCc1nc(NC)cc(N2CCCC(CC)C2)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc(N2CCCCC2)ncn1
|
<SMILES>
O=C(Cn1cnc2c(cc(-c3ccccc3)n2-c2ccc(F)cc2)c1=O)c1ccccc1
<BRICS>
[MASK]
<ANSWER>
[9*]n1cnc2c(cc([14*])n2[9*])c1=O [16*]c1ccc(F)cc1 [16*]c1ccccc1 [6*]C(=O)C[8*]
|
<SMILES>
OC(c1ccccc1)(c1cccc2ccccc12)C(F)(F)F
<BRICS>
[MASK]
<ANSWER>
[8*]C([8*])(O)C(F)(F)F [16*]c1cccc2ccccc12 [16*]c1ccccc1
|
<SMILES>
Nc1c(N(Cc2ccco2)C(=O)COc2ccc3ccccc3c2)c(=O)[nH]c(=O)n1Cc1ccccc1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccco1 [3*]O[3*] [8*]C[8*] [4*]C[8*] [16*]c1ccccc1 [5*]N([5*])[5*] [16*]c1ccc2ccccc2c1 [9*]n1c(N)c([16*])c(=O)[nH]c1=O [1*]C(=O)C[4*]
|
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