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<SMILES>
O=S1(=O)CCCC(N2CCC(Cc3c(F)cccc3F)CC2)C1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCCS(=O)(=O)C1 [16*]c1c(F)cccc1F [5*]N1CCC([15*])CC1 [8*]C[8*]
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<SMILES>
CCC[NH2+]C1(CO)CCC(n2ncc3ccccc32)C1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2c(c1)cnn2C1CCCC1
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<SMILES>
CN(c1ccc(-c2cnc3[nH]c4ccc(N)cc4c3c2)cc1)S(C)(=O)=O
<RANDOM_SMILES>
c1(N)cc2c([nH]c3ncc(-c4ccc(cc4)N(S(=O)(C)=O)C)cc23)cc1 Nc1ccc2[nH]c3c(c2c1)cc(-c1ccc(N(S(=O)(=O)C)C)cc1)cn3 c1c2c3c([nH]c2ccc1N)ncc(-c1ccc(N(C)S(=O)(=O)C)cc1)c3
<SELFIES>
[C][N][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][... |
<CANONICAL>
O=C(C1CC1)N1CCC(CN2C(=O)C3(CC3)[NH2+]C2c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1
<RANDOMIZED>
c1(-c2ccc(cc2)C2N(C(C3(CC3)[NH2+]2)=O)CC2CCN(C(C3CC3)=O)CC2)ccc(C(F)(F)F)cc1
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<SMILES>
C[NH+]=C(NCC(C)[NH+]1CCC(C)CC1)N1CCN(S(=O)(=O)Cc2ccon2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
[NH+]=C(NCC[NH+]1CCCCC1)N1CCN(S(=O)(=O)Cc2ccon2)CC1
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<SMILES>
CC(C)CN(C(=O)CCC1CCCC1)c1nnc(-c2cccnc2)s1
<RANDOM_SMILES>
C(CC1CCCC1)C(=O)N(c1nnc(s1)-c1cccnc1)CC(C)C CC(C)CN(c1sc(-c2cccnc2)nn1)C(=O)CCC1CCCC1 CC(CN(C(=O)CCC1CCCC1)c1nnc(s1)-c1cnccc1)C
<SELFIES>
[C][C][Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1][C][=N][N][=C][... |
<SMILES>
COC(=O)CCCC(=O)c1cc(C)c(Cl)cc1C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
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<SMILES>
NC(=O)C1CCCC[NH+]1CCCc1ccc(N)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CCC[NH+]2CCCCC2)cc1
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<SMILES>
N#Cc1cccc(COc2c(N)cc(F)cc2Br)c1F
<RANDOM_SMILES>
c1(c(F)c(ccc1)C#N)COc1c(N)cc(F)cc1Br c1ccc(C#N)c(F)c1COc1c(cc(cc1N)F)Br Fc1cc(N)c(c(Br)c1)OCc1cccc(C#N)c1F
<SELFIES>
[N][#C][C][=C][C][=C][C][Branch2][Ring1][C][C][O][C][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][Br][=C][Ring1][P][F]
<BR... |
<SMILES>
O=CN(O)C(CS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(O)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(O)cc1 [16*]c1ccc([16*])cc1 [8*]C(F)(F)F [8*]C(CS(=O)(=O)c1ccc([16*])cc1)N(O)C=O
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<SMILES>
CC(C)(C)Nc1ncnc2c1ncn2C1CC(O)C(COCc2ccccc2)O1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(COCC2CCC(n3cnc4cncnc43)O2)cc1
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<CANONICAL>
CC(C)n1c(SCc2nc(-c3cccc(Cl)c3)no2)nc2cc3c(cc2c1=O)OCO3
<RANDOMIZED>
n1oc(CSc2nc3c(c(n2C(C)C)=O)cc2OCOc2c3)nc1-c1cc(Cl)ccc1
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<SMILES>
CCc1ccc(-c2nc(SC(C)C(=O)NC)n[nH]2)cc1
<BRICS>
[MASK]
<ANSWER>
[5*]NC [1*]C(=O)C([4*])C [11*]S[11*] [16*]c1ccc([16*])cc1 [14*]c1n[nH]c([14*])n1 [8*]CC
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<SMILES>
O=C(Nc1ccccc1)N1CC[NH+](CCN2CCCC2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)N1CC[NH+](CCN2CCCC2)CC1
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<SMILES>
CCCS(=O)(=O)Nc1ccc(NC(=O)c2cc(OC)ccc2Br)cc1
<BRICS>
[MASK]
<ANSWER>
[12*]S(=O)(=O)CCC [16*]c1ccc([16*])cc1 [16*]c1ccc(Br)c([16*])c1 [5*]N[5*] [1*]C([6*])=O [3*]OC
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<SMILES>
CC(C)OC1(CC[NH3+])COC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1COC1
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<CANONICAL>
O=C(OCc1ccc(C(=O)N2CCCC2)cc1)c1cnc2ccccc2n1
<RANDOMIZED>
C(c1ccc(C(N2CCCC2)=O)cc1)OC(c1nc2ccccc2nc1)=O
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<SMILES>
CC(C)(C)OC(=O)N(CC[NH2+]Cc1ccc2ccccc2n1)C1CC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2nc(C[NH2+]CCNC3CC3)ccc2c1
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<SMILES>
CCCNC(=O)C1CN(C(=O)CC)CC1c1ccc(OC)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [5*]N[5*] [4*]CCC [1*]C(=O)CC [1*]C([6*])=O [3*]OC [5*]N1CC([15*])C([15*])C1
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<SMILES>
C[NH2+]Cc1cccc(F)c1OCc1cccnc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(OCc2cccnc2)cc1
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<SMILES>
CC1CCCC[NH+]1Cc1cnc(NC(=S)Nc2ccccc2)s1
<BRICS>
[MASK]
<ANSWER>
[14*]c1cnc([14*])s1 [5*]NC(=S)N[5*] [16*]c1ccccc1 [4*]C[8*] [5*][NH+]1CCCCC1C
|
<SMILES>
Cc1cnc(-c2ccnc(C(C)(C)O)n2)cc1-n1c(C)cc(OCc2ccn(C)n2)c(Br)c1=O
<RANDOM_SMILES>
CC(C)(c1nccc(-c2ncc(C)c(c2)-n2c(C)cc(c(Br)c2=O)OCc2ccn(C)n2)n1)O CC(C)(O)c1nccc(n1)-c1cc(-n2c(cc(c(Br)c2=O)OCc2nn(cc2)C)C)c(C)cn1 Cc1cc(OCc2nn(C)cc2)c(Br)c(=O)n1-c1cc(ncc1C)-c1ccnc(C(O)(C)C)n1
<SELFIES>
[C][C][=C][N][=C][Branch2]... |
<SMILES>
O=C(NCc1ncc[nH]1)c1cc(F)ccc1Br
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ncc[nH]1)c1ccccc1
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<SMILES>
CCC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)C=Cc2ccc(OC)c(OC)c2)cc1
<RANDOM_SMILES>
C(NC(NNC(=O)COc1ccc(C(CC)C)cc1)=S)(=O)C=Cc1ccc(c(c1)OC)OC c1(ccc(C(CC)C)cc1)OCC(=O)NNC(NC(=O)C=Cc1cc(c(OC)cc1)OC)=S c1(OC)c(OC)ccc(c1)C=CC(=O)NC(=S)NNC(COc1ccc(cc1)C(CC)C)=O
<SELFIES>
[C][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring... |
<SMILES>
c1ccc2c(Cn3cncc3C3CC[NH2+]C3)cccc2c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc2ccccc12 [15*]C1CC[NH2+]C1 [9*]n1cncc1[14*] [8*]C[8*]
|
<SMILES>
CCc1cc(OCc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c(-c2ccncc2)c(C)n1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [16*]c1ccc([16*])cc1 [3*]O[3*] [16*]c1ccncc1 [14*]c1nn[n-]n1 [4*]C[8*] [14*]c1cc([16*])c([16*])c(C)n1 [8*]CC
|
<SMILES>
CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N(CCc1ccccc1)Cc1ccccc1
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<SMILES>
COc1cc(C=O)cc2c1OC1C2C(C(=O)NCCO)=CC(N(CC[NH+]2CCOCC2)C(=O)C2CCC2)C1O
<RANDOM_SMILES>
C1CC(C1)C(=O)N(CC[NH+]1CCOCC1)C1C=C(C(NCCO)=O)C2C(Oc3c2cc(C=O)cc3OC)C1O OCCNC(=O)C1C2c3c(c(OC)cc(c3)C=O)OC2C(O)C(C=1)N(C(C1CCC1)=O)CC[NH+]1CCOCC1 C1[NH+](CCN(C2C=C(C(NCCO)=O)C3c4cc(cc(OC)c4OC3C2O)C=O)C(=O)C2CCC2)CCOC1
<SEL... |
<CANONICAL>
Cn1c(C(=O)N2CCC(C(=O)NCc3ccccc3Cl)CC2)cc2oc3ccccc3c21
<RANDOMIZED>
C1N(C(c2cc3c(c4c(cccc4)o3)n2C)=O)CCC(C1)C(=O)NCc1ccccc1Cl
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<SMILES>
O=C(CC(c1ccc(F)cc1)N1Cc2ccccc2C1=O)Nc1ccc(F)cc1
<BRICS>
[MASK]
<ANSWER>
[10*]N1Cc2ccccc2C1=O [5*]N[5*] [16*]c1ccc(F)cc1 [1*]C(=O)CC([8*])[8*]
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<SMILES>
CCC(C)([NH3+])c1ccc(NC(C)=O)c(F)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])c(F)c1 [5*]N[5*] [1*]C(C)=O [8*]C(C)([NH3+])CC
|
<SMILES>
COc1ccc(OC)c(C[NH2+]CCc2cccc(F)c2)c1
<RANDOM_SMILES>
COc1cc(C[NH2+]CCc2cccc(c2)F)c(cc1)OC O(c1c(cc(cc1)OC)C[NH2+]CCc1cc(ccc1)F)C c1cc(OC)cc(c1OC)C[NH2+]CCc1cccc(F)c1
<SELFIES>
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][S][C][NH2+1][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][R... |
<SMILES>
Cc1nc2sc3c(c2c(=O)n1NC(=O)c1nn(C)cc1I)CCCC3
<RANDOM_SMILES>
C1CCCc2sc3nc(n(c(=O)c3c12)NC(c1nn(cc1I)C)=O)C c1n(nc(c1I)C(Nn1c(=O)c2c3CCCCc3sc2nc1C)=O)C c12nc(n(c(c1c1CCCCc1s2)=O)NC(c1nn(cc1I)C)=O)C
<SELFIES>
[C][C][=N][C][S][C][=C][Branch2][Ring1][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2]... |
<SMILES>
Cc1cc(S(=O)(=O)Nc2c(C)cc(Cl)nc2Cl)sc1Br
<RANDOM_SMILES>
Brc1sc(cc1C)S(Nc1c(Cl)nc(Cl)cc1C)(=O)=O O=S(=O)(Nc1c(C)cc(Cl)nc1Cl)c1cc(C)c(Br)s1 Cc1cc(sc1Br)S(=O)(=O)Nc1c(nc(Cl)cc1C)Cl
<SELFIES>
[C][C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][... |
<SMILES>
Cc1cccc2c(Oc3ccc(C=CC(=O)C=Cc4ccc(F)cc4)cc3)ncnc12
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C=Cc1ccccc1)C=Cc1ccc(Oc2ncnc3ccccc23)cc1
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<SMILES>
CC(CS)C(=O)NCCCCCCCCCCCCCCCCCC(=O)[O-]
<RANDOM_SMILES>
C(CCCCCCCCCNC(=O)C(C)CS)CCCCCCCC(=O)[O-] C(CCCCCCCCNC(=O)C(C)CS)CCCCCCCCC([O-])=O C(CCCCCCCCCCCCCCCCNC(C(CS)C)=O)C(=O)[O-]
<SELFIES>
[C][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=... |
<CANONICAL>
Cc1cc(C)c(S(=O)(=O)OCC(C)c2cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c2)c(C)c1
<RANDOMIZED>
O=S([O-])(=O)c1c(cc(cc1C(C)C)C(COS(=O)(=O)c1c(cc(cc1C)C)C)C)C(C)C
|
<SMILES>
Cc1ccnc(-n2nccc2NC(=O)C(F)(F)C2(O)CCC2)c1
<RANDOM_SMILES>
n1ccc(cc1-n1nccc1NC(C(F)(C1(O)CCC1)F)=O)C FC(C(Nc1n(-c2nccc(c2)C)ncc1)=O)(F)C1(CCC1)O n1(-c2cc(C)ccn2)c(ccn1)NC(C(F)(F)C1(CCC1)O)=O
<SELFIES>
[C][C][=C][C][=N][C][Branch2][Ring1][=N][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1]... |
<SMILES>
CC(C)n1nnc2ccc(-c3ocnc3-c3ccc(F)cc3Cl)cc21
<RANDOM_SMILES>
c1(ocnc1-c1c(Cl)cc(F)cc1)-c1ccc2c(n(nn2)C(C)C)c1 Clc1c(ccc(c1)F)-c1ncoc1-c1cc2c(nnn2C(C)C)cc1 c1c2c(cc(-c3c(nco3)-c3c(cc(cc3)F)Cl)c1)n(C(C)C)nn2
<SELFIES>
[C][C][Branch1][C][C][N][N][=N][C][=C][C][=C][Branch2][Ring1][Ring2][C][O][C][=N][C][=Ring1][B... |
<SMILES>
Cc1c(Cl)ccc2c1N(C)CCC2=CC(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
C=C1CCNc2ccccc21
|
<SMILES>
O=C(CSc1cn[nH]n1)N1CC[NH+](Cc2cccs2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CSc1cn[nH]n1)N1CC[NH+](Cc2cccs2)CC1
|
<SMILES>
COc1cc(OC)c(NC(=S)NC(C)c2ccccc2)cc1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
S=C(NCc1ccccc1)Nc1ccccc1
|
<CANONICAL>
[NH3+]Cc1ccc2c(ccn2CCC2CCCO2)c1
<RANDOMIZED>
[NH3+]Cc1cc2c(cc1)n(CCC1CCCO1)cc2
|
<SMILES>
CC(C1CC1)N(C)C(=O)C1CC(=O)Nc2ccccc21
<RANDOM_SMILES>
c1cc2NC(=O)CC(c2cc1)C(=O)N(C)C(C)C1CC1 O=C(C1CC(Nc2c1cccc2)=O)N(C(C1CC1)C)C N1C(CC(c2c1cccc2)C(N(C(C1CC1)C)C)=O)=O
<SELFIES>
[C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][... |
<CANONICAL>
Cc1ccccc1-n1cnc(-c2ccccc2)c1
<RANDOMIZED>
c1(cn(-c2c(C)cccc2)cn1)-c1ccccc1
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<SMILES>
Cc1cccc2c(=O)c(C(=O)NCc3nncn3C3CC3)c[nH]c12
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1nncn1C1CC1)c1c[nH]c2ccccc2c1=O
|
<SMILES>
CCCC1(C[NH2+]Cc2cccc3c2NCCC3)CC1
<RANDOM_SMILES>
C1Cc2cccc(c2NC1)C[NH2+]CC1(CC1)CCC N1CCCc2c1c(ccc2)C[NH2+]CC1(CCC)CC1 c1(c2NCCCc2ccc1)C[NH2+]CC1(CCC)CC1
<SELFIES>
[C][C][C][C][Branch2][Ring1][C][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Ring1][=Branch1][C][C][Ring1][S]
<BRICS>
[15*]C1... |
<CANONICAL>
CCN1C[NH+](CCCCC[NH2+]Cc2ccccc2)C(c2ccccc2)=C1c1ccccc1
<RANDOMIZED>
C(C[NH+]1CN(C(=C1c1ccccc1)c1ccccc1)CC)CCC[NH2+]Cc1ccccc1
|
<SMILES>
O=C1CCC(C(=O)N2CCN(C(=O)c3cccs3)CC2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CCC(C(=O)N2CCN(C(=O)c3cccs3)CC2)CC1
|
<SMILES>
COc1ccc(F)c(NCC2CC(c3nc(C4CC4)no3)CC2O)n1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [14*]c1ccc(F)c([14*])n1 [5*]N[5*] [4*]C[8*] [14*]c1noc([14*])n1 [3*]OC [15*]C1CC([15*])C(O)C1
|
<SMILES>
CCOc1cc(CNC(=O)c2c(-c3cccnc3)noc2C)cc(OCC)c1OCC
<BRICS>
[MASK]
<ANSWER>
[14*]c1noc(C)c1[16*] [16*]c1cccnc1 [4*]CC [3*]O[3*] [16*]c1cc([16*])c([16*])c([16*])c1 [5*]N[5*] [4*]C[8*] [1*]C([6*])=O
|
<CANONICAL>
NC(=O)NCCn1c(C2CC2)nc2c1CC[NH2+]C2
<RANDOMIZED>
C1c2nc(C3CC3)n(c2CC[NH2+]1)CCNC(=O)N
|
<SMILES>
CC(Cc1ccc(Cl)cc1)[NH2+]C1CCC(CO)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CC[NH2+]C2CCCCC2)cc1
|
<SMILES>
CC(C#N)(Nc1ccc(Cl)c(Br)c1)C1CCCC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(NCC2CCCC2)cc1
|
<SMILES>
CC(O)CC1CCCC[NH+]1Cc1ccc(Br)cc1[N+](=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[8*]CC(C)O [4*]C[8*] [16*]c1ccc(Br)cc1[N+](=O)[O-] [5*][NH+]1CCCCC1[13*]
|
<SMILES>
C=CCn1c(SC(C)C(=O)NCc2ccc3c(c2)OCO3)nc2ccccc21
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C [16*]c1ccc2c(c1)OCO2 [11*]S[11*] [5*]N[5*] [4*]C[8*] [8*]CC=C [9*]n1c([14*])nc2ccccc21
|
<SMILES>
CC(=O)NCc1ccc(-c2csc(NC(=O)c3ccc(Br)cc3)n2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1
|
<SMILES>
CN(C)c1ccc(CCNC(=O)c2ccc(Cl)s2)cc1
<BRICS>
[MASK]
<ANSWER>
[4*]CC[8*] [16*]c1ccc([16*])cc1 [5*]N[5*] [1*]C([6*])=O [5*]N(C)C [14*]c1ccc(Cl)s1
|
<SMILES>
ClCC1(Cc2ncccc2Br)CCOC1
<BRICS>
[MASK]
<ANSWER>
[8*]C[8*] [15*]C1([15*])CCOC1 [8*]CCl [14*]c1ncccc1Br
|
<SMILES>
CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)c2ccc(OC)c(OC)c2)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])c([16*])c1 [4*]CC [3*]O[3*] [4*]C(C)C [5*]N[5*] [12*]S(=O)(=O)c1ccc([16*])c([16*])c1 [5*]N([5*])[5*] [1*]C([6*])=O [3*]OC
|
<SMILES>
CC[NH2+]C(c1ccc(Cl)cc1)c1ccnn1CC
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Cc2ccn[nH]2)cc1
|
<SMILES>
CC1CC2C3CC(F)C4=CC(=O)CCC4(C)C3C(O)CC2(C)C1C(O)C(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[8*]C(O)C(=O)[O-] [15*]C1C(C)CC2C3CC(F)C4=CC(=O)CCC4(C)C3C(O)CC12C
|
<SMILES>
CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2F)cc1
<RANDOM_SMILES>
N(c1ccc(S(Nc2cccc(c2F)Cl)(=O)=O)cc1)C(=O)C c1cc(c(F)c(c1)Cl)NS(c1ccc(NC(=O)C)cc1)(=O)=O S(Nc1c(F)c(ccc1)Cl)(=O)(c1ccc(NC(=O)C)cc1)=O
<SELFIES>
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C]... |
<SMILES>
CCCCC(CC)C([NH3+])C1CCCOC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCOCC1
|
<SMILES>
C=CCN1C(=O)C(=Cc2ccc(OCC(=O)[O-])c(OC)c2)SC1=[NH+]c1cccc(O)c1
<BRICS>
[MASK]
<ANSWER>
[4*]CC(=O)[O-] [16*]c1ccc([16*])c([16*])c1 [3*]O[3*] [7*]C1SC(=[NH+]c2cccc(O)c2)N([10*])C1=O [8*]CC=C [7*]C[8*] [3*]OC
|
<SMILES>
CCC(C)n1c(SCC(=O)Nc2c(Cl)cccc2Cl)nc2ccccc2c1=O
<BRICS>
[MASK]
<ANSWER>
[9*]n1c([14*])nc2ccccc2c1=O [11*]S[11*] [5*]N[5*] [16*]c1c(Cl)cccc1Cl [8*]C(C)CC [1*]C(=O)C[4*]
|
<SMILES>
C=C[NH+](CC)CC(=C)C(=O)OC
<RANDOM_SMILES>
[NH+](CC)(CC(=C)C(OC)=O)C=C C=C(C(=O)OC)C[NH+](CC)C=C C([NH+](CC)C=C)C(=C)C(=O)OC
<SELFIES>
[C][=C][NH1+1][Branch1][Ring1][C][C][C][C][=Branch1][C][=C][C][=Branch1][C][=O][O][C]
<BRICS>
[4*]CC [5*][NH+]([5*])C=C [3*]OC [1*]C(=O)C(=C)C[4*]
<SCAFFOLD>
<TAGS>
|
<SMILES>
Cc1ccc(-c2nc3cc(NC(=O)c4ccc5nsnc5c4)ccc3o2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc2nsnc2c1
|
<CANONICAL>
COc1ccc(C2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cccc(F)c2)cc1OC(C)=O
<RANDOMIZED>
C1(=O)C(=O)N(c2cccc(F)c2)C(c2cc(OC(C)=O)c(cc2)OC)C1=C([O-])c1ccc(cc1)OC(C)C
|
<SMILES>
CS(=O)(=O)N1CC(C(=O)Nc2ccccc2Oc2ccccc2)Oc2ccccc21
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1Oc1ccccc1)C1CNc2ccccc2O1
|
<CANONICAL>
CCNC(NC1CCN(C(=O)CC)C1)=[NH+]CC1(O)CCSC1
<RANDOMIZED>
C1C(CSC1)(C[NH+]=C(NCC)NC1CCN(C(=O)CC)C1)O
|
<SMILES>
CCCNc1cc(N(CC(C)C)C2CCCC2)nc(C)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc(NC2CCCC2)ncn1
|
<CANONICAL>
CCCCCC(C)Oc1ccc(-c2ccc(C#Cc3c(F)cc(COC)cc3F)cc2)cc1
<RANDOMIZED>
c1cc(ccc1OC(C)CCCCC)-c1ccc(cc1)C#Cc1c(cc(COC)cc1F)F
|
<CANONICAL>
CCCC(=Cc1ccc(O)cc1Cl)CCC(O)C1=C(COC)CS(=O)(=O)C1CO
<RANDOMIZED>
Oc1cc(c(cc1)C=C(CCC(C1C(S(=O)(CC=1COC)=O)CO)O)CCC)Cl
|
<CANONICAL>
COc1ncccc1CNS(=O)(=O)c1cc(Br)sc1C
<RANDOMIZED>
c1(Br)cc(S(=O)(=O)NCc2c(OC)nccc2)c(s1)C
|
<CANONICAL>
c1cc(N2CCCC2)ccc1CCN1CC[NH2+]CC1
<RANDOMIZED>
C(CN1CC[NH2+]CC1)c1ccc(N2CCCC2)cc1
|
<SMILES>
Cc1cc(=O)[nH]cc1NC(=O)C1CC2CCC1O2
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [5*]N[5*] [16*]c1c[nH]c(=O)cc1C [15*]C1CC2CCC1O2
|
<SMILES>
c1ccc2c(CC[NH+]3CCCC3)cccc2c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc2ccccc12 [5*][NH+]1CCCC1 [4*]CC[8*]
|
<SMILES>
CCCc1c(C)nc2ncnn2c1Nc1ccccc1
<RANDOM_SMILES>
c1(n2ncnc2nc(C)c1CCC)Nc1ccccc1 c1(c(n2c(nc1C)ncn2)Nc1ccccc1)CCC c1c(cccc1)Nc1c(CCC)c(C)nc2n1ncn2
<SELFIES>
[C][C][C][C][C][Branch1][C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
<BRICS>
[5*]N[5*] [16*]c1... |
<SMILES>
OCC1OC(OC2C(OC3C(CO)OC(OC4C(O)OC(CO)C(O)C4O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O
<BRICS>
[MASK]
<ANSWER>
[8*]CO [13*]C1OC([13*])C(O)C(O)C1O [3*]O[3*] [13*]C1OC(O)C([15*])C(O)C1O [13*]C1OC([13*])C(O)C(O)C1[15*]
|
<CANONICAL>
Cc1cc(NC(=O)Cc2cc(-c3ccccc3F)on2)no1
<RANDOMIZED>
c1ccc(F)c(c1)-c1onc(c1)CC(Nc1noc(C)c1)=O
|
<CANONICAL>
N#Cc1ccc(-c2ccc(N3CCOCC3)cc2)[nH]c1=O
<RANDOMIZED>
c1(=O)[nH]c(ccc1C#N)-c1ccc(N2CCOCC2)cc1
|
<SMILES>
O=C(c1c(F)cccc1F)N1CCN(c2cc[nH+]c3cc(Br)cnc23)CC1
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [16*]c1c(F)cccc1F [16*]c1cc[nH+]c2cc(Br)cnc12 [5*]N1CCN([5*])CC1
|
<SMILES>
Cc1[nH]n(C)c2nnc(NC(=O)CCC3CCCC[NH+]3C)c1-2
<RANDOM_SMILES>
C1C[NH+](C)C(CCC(Nc2c3-c(nn2)n(C)[nH]c3C)=O)CC1 C(CC(=O)Nc1nnc2-c1c([nH]n2C)C)C1CCCC[NH+]1C C(Nc1nnc2n(C)[nH]c(C)c-21)(=O)CCC1CCCC[NH+]1C
<SELFIES>
[C][C][NH1][N][Branch1][C][C][C][=N][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][... |
<SMILES>
Cn1ccc2c(-c3csc(C(N)=O)c3)ccnc21
<RANDOM_SMILES>
c1c(-c2csc(c2)C(=O)N)c2c(n(cc2)C)nc1 c12ccn(C)c2nccc1-c1csc(C(=O)N)c1 c1cc2c(n1C)nccc2-c1csc(c1)C(=O)N
<SELFIES>
[C][N][C][=C][C][=C][Branch1][#C][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][Branch2][C][=C][N][=C][Ring1][=C][Ring1][P]
<B... |
<SMILES>
CCCN1C(=O)C(C(C)C)[NH2+]C1c1ccc(F)cc1F
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1C[NH2+]C(c2ccccc2)N1
|
<SMILES>
CC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCO
<BRICS>
[MASK]
<ANSWER>
CC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCO
|
<CANONICAL>
CCCOc1cccc(CC[NH+]=C(NCC)N2CCN(C(=O)c3ccco3)CC2)c1
<RANDOMIZED>
o1cccc1C(N1CCN(CC1)C(=[NH+]CCc1cc(ccc1)OCCC)NCC)=O
|
<SMILES>
COc1cc2c(cc1OC)C(Cc1cc(CO)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)C=CC(=O)OCCC[N+]1(C)CCc3cc(CO)c(CO)cc3C1c1cc(CO)c(OC)c(OC)c1)CC2
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C=CC(=O)OCCC[NH+]1CCc2ccccc2C1c1ccccc1)OCCC[NH+]1CCc2ccccc2C1Cc1ccccc1
|
<SMILES>
CCCC(CCC)Nc1c(Cl)ccc2scnc12
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2scnc2c1
|
<SMILES>
CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)cc1
<BRICS>
[MASK]
<ANSWER>
[6*]C(C)=O [5*]N1CCN([5*])CC1 [16*]c1ccc([16*])cc1 [12*]S(=O)(=O)c1ccc(Br)cc1Cl
|
<SMILES>
COc1ccc(C(=O)NC2(C=O)CCC(CO)CC2)cc1OCCc1cccc(C)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NC1CCCCC1)c1cccc(OCCc2ccccc2)c1
|
<SMILES>
CN(CCC[NH2+]C1CC1)S(=O)(=O)NC(C1CC1)C1CC1
<RANDOM_SMILES>
C1CC1C(NS(N(CCC[NH2+]C1CC1)C)(=O)=O)C1CC1 N(C)(S(NC(C1CC1)C1CC1)(=O)=O)CCC[NH2+]C1CC1 O=S(=O)(N(CCC[NH2+]C1CC1)C)NC(C1CC1)C1CC1
<SELFIES>
[C][N][Branch1][#Branch2][C][C][C][NH2+1][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Bran... |
<SMILES>
CC1C[NH+]=C(c2ccc3cc(-c4ccc(-c5cnc(N6CCCC6)nc5)cc4)[nH]c3c2)N1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc2cc(-c3ccc(-c4cnc(N5CCCC5)nc4)cc3)[nH]c2cc1C1=[NH+]CCN1
|
<SMILES>
CC(C)(C)c1ccc(C2(C(=O)[O-])CO2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C2CO2)cc1
|
<SMILES>
CC(C)C(C)NC(=O)COc1cccc(Cl)c1
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [16*]c1cccc(Cl)c1 [5*]N[5*] [4*]C(C)C(C)C [1*]C(=O)C[4*]
|
<SMILES>
CCCc1nc(NC)c(C)c(NCc2cccc(Br)c2)n1
<BRICS>
[MASK]
<ANSWER>
[5*]NC [5*]N[5*] [16*]c1cccc(Br)c1 [4*]C[8*] [14*]c1nc([14*])c(C)c([14*])n1 [8*]CCC
|
<SMILES>
CC(C)C1=CC2C3OC(=O)OC3C1C(=O)C2(C)O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1OC2C3C=CC(C(=O)C3)C2O1
|
<SMILES>
C[NH2+]C(C)C(=O)Nc1cnc(-c2cccc(C(=O)N(C)C)c2C)n(Cc2cc(F)cc(C(=O)c3ccc(F)cc3)c2)c1=O
<RANDOM_SMILES>
O=C(c1c(c(-c2ncc(c(n2Cc2cc(cc(C(c3ccc(F)cc3)=O)c2)F)=O)NC(=O)C([NH2+]C)C)ccc1)C)N(C)C c1(ccc(C(=O)c2cc(F)cc(c2)Cn2c(ncc(c2=O)NC(C([NH2+]C)C)=O)-c2cccc(c2C)C(N(C)C)=O)cc1)F c1(c(C)c(ccc1)C(=O)N(C)C)-c1n(Cc2cc(C... |
<CANONICAL>
Nc1cc2c(nn1)-c1ccccc1SC2
<RANDOMIZED>
n1c2-c3ccccc3SCc2cc(N)n1
|
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