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<SMILES>
CC(C)(C)OC(=O)NCCCCCC(=O)OC1CC(n2cc(I)c(=O)[nH]c2=O)OC1CO
<RANDOM_SMILES>
C1(CO)OC(n2cc(I)c(=O)[nH]c2=O)CC1OC(=O)CCCCCNC(OC(C)(C)C)=O O(C(NCCCCCC(=O)OC1CC(n2c(=O)[nH]c(c(I)c2)=O)OC1CO)=O)C(C)(C)C C(OC(NCCCCCC(=O)OC1C(CO)OC(n2cc(c(=O)[nH]c2=O)I)C1)=O)(C)(C)C
<SELFIES>
[C][C][Branch1][C][C][Branch1][C][C][O][... |
<SMILES>
Cc1cc(NC(=O)COc2ccc(C(C)C)cc2)ccc1NC(=O)c1ccccc1
<RANDOM_SMILES>
c1(ccc(cc1C)NC(COc1ccc(cc1)C(C)C)=O)NC(c1ccccc1)=O c1(C(C)C)ccc(OCC(Nc2cc(c(cc2)NC(=O)c2ccccc2)C)=O)cc1 C(=O)(COc1ccc(C(C)C)cc1)Nc1ccc(NC(c2ccccc2)=O)c(C)c1
<SELFIES>
[C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][... |
<CANONICAL>
CC12CCC3C(CC=C4CC(O)CCC43C)C1CC1(C2=O)C(c2ccccc2Cl)C2CSC[NH+]2C12C(=O)c1cccc3cccc2c13
<RANDOMIZED>
c12c3cccc1C(C1(c2ccc3)C2(C(c3ccccc3Cl)C3CSC[NH+]31)C(=O)C1(C)CCC3C4(CCC(O)CC4=CCC3C1C2)C)=O
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<SMILES>
COC(=O)c1sc(C(C)=O)c2c1CCC2
<SCAFFOLD>
[MASK]
<ANSWER>
c1scc2c1CCC2
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<CANONICAL>
O=C(Cc1ccc(Cl)cc1)N1CCCN(S(=O)(=O)c2cnc[nH]2)CC1
<RANDOMIZED>
c1c(ccc(c1)CC(N1CCN(CCC1)S(c1[nH]cnc1)(=O)=O)=O)Cl
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<SMILES>
Cc1cc(C)c(CNC(=O)c2cc(C([NH3+])C=C[NH3+])cc3c2c(C)cn3C(C)C)c(=O)[nH]1
<RANDOM_SMILES>
[NH3+]C(c1cc(C(NCc2c(=O)[nH]c(C)cc2C)=O)c2c(cn(C(C)C)c2c1)C)C=C[NH3+] N(C(=O)c1c2c(cn(c2cc(c1)C([NH3+])C=C[NH3+])C(C)C)C)Cc1c(cc([nH]c1=O)C)C c1(c(=O)[nH]c(cc1C)C)CNC(c1c2c(cn(C(C)C)c2cc(C(C=C[NH3+])[NH3+])c1)C)=O
<SELFIES... |
<SMILES>
C[NH2+]C(C)C(=NP)C(C)C(C)=O
<SCAFFOLD>
[MASK]
<ANSWER>
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<SMILES>
COc1ccccc1OCC(=O)NC1CCCN(C(=O)Cc2ccc(Cl)cc2)C1
<RANDOM_SMILES>
c1cccc(OC)c1OCC(=O)NC1CCCN(C1)C(Cc1ccc(cc1)Cl)=O C1CN(CC(C1)NC(COc1c(OC)cccc1)=O)C(=O)Cc1ccc(Cl)cc1 c1(ccc(cc1)Cl)CC(=O)N1CC(NC(=O)COc2ccccc2OC)CCC1
<SELFIES>
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][... |
<SMILES>
CCC(C(=O)[O-])(c1ccccc1)C1CS(=O)(=O)CC1O
<BRICS>
[MASK]
<ANSWER>
[8*]C([8*])(CC)C(=O)[O-] [15*]C1CS(=O)(=O)CC1O [16*]c1ccccc1
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<SMILES>
C#CC(c1ccccc1)[Si](C)(C)C
<BRICS>
[MASK]
<ANSWER>
[8*]C(C#C)[Si](C)(C)C [16*]c1ccccc1
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<SMILES>
COc1cc2c(cc1C1CC(=O)NCc3nc(N(C)C)sc31)CCC2
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CC(c2ccc3c(c2)CCC3)c2scnc2CN1
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<SMILES>
CC(C)(S)c1cccs1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccsc1
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<SMILES>
O=C(OCC(=O)N1CCCC1=O)c1ccc(-c2nc3ccccc3s2)s1
<RANDOM_SMILES>
c1c(sc(c1)C(OCC(=O)N1CCCC1=O)=O)-c1sc2ccccc2n1 c1cccc2c1sc(n2)-c1ccc(C(OCC(N2CCCC2=O)=O)=O)s1 c1cc(sc1C(OCC(N1CCCC1=O)=O)=O)-c1nc2c(s1)cccc2
<SELFIES>
[O][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=O][C][=C][C][=C][... |
<SMILES>
CN(C)C(C)(C#N)CCCC(F)(F)F
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
Cn1cc(C[NH2+]C(C)(C)C)c(-c2ccoc2)n1
<RANDOM_SMILES>
c1(cocc1)-c1nn(cc1C[NH2+]C(C)(C)C)C n1(cc(C[NH2+]C(C)(C)C)c(-c2cocc2)n1)C c1c(-c2nn(C)cc2C[NH2+]C(C)(C)C)cco1
<SELFIES>
[C][N][C][=C][Branch1][O][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=N][Ring1]... |
<SMILES>
O=C(Cc1ccccc1C(F)(F)F)NC1CCC(O)CC1
<RANDOM_SMILES>
C1(CCC(O)CC1)NC(=O)Cc1c(cccc1)C(F)(F)F C(F)(F)(F)c1ccccc1CC(=O)NC1CCC(CC1)O C(NC1CCC(O)CC1)(Cc1ccccc1C(F)(F)F)=O
<SELFIES>
[O][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][C][Branch1][C][O][... |
<SMILES>
Cc1ccc(-c2c(C3=[NH+]CCCN3)nnn2-c2ccc([N+](=O)[O-])cc2)cc1
<RANDOM_SMILES>
Cc1ccc(-c2n(-c3ccc([N+]([O-])=O)cc3)nnc2C2=[NH+]CCCN2)cc1 c1(ccc(cc1)[N+](=O)[O-])-n1c(c(nn1)C1=[NH+]CCCN1)-c1ccc(C)cc1 C1[NH+]=C(NCC1)c1nnn(c1-c1ccc(C)cc1)-c1ccc(cc1)[N+]([O-])=O
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring1][P][C][=C][... |
<SMILES>
COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCC[NH2+]C2CCN(c3ccccc3C(N)=O)CC2)C(=O)N1
<RANDOM_SMILES>
C(OC)C1=C(C(=O)OC)C(N(C(=O)N1)C(NCC[NH2+]C1CCN(c2ccccc2C(=O)N)CC1)=O)c1ccc(c(F)c1)F O(C)C(=O)C1=C(COC)NC(=O)N(C(NCC[NH2+]C2CCN(c3ccccc3C(=O)N)CC2)=O)C1c1cc(F)c(F)cc1 COCC1=C(C(c2ccc(c(F)c2)F)N(C(NCC[NH2+]C2CCN(C... |
<SMILES>
CC1CC[NH+](Cc2cc(F)ccc2O)CC1C[NH3+]
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]1CCC(C)C([15*])C1 [4*]C[8*] [8*]C[NH3+] [16*]c1cc(F)ccc1O
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<SMILES>
C=C(C)C1CCC(C)=CC1c1c(OC(=O)COCCOCCOC)cc(CCCCC)cc1OC(O)COCCOCCOC
<RANDOM_SMILES>
COCCOCCOCC(O)Oc1cc(cc(OC(COCCOCCOC)=O)c1C1C=C(CCC1C(=C)C)C)CCCCC C(OCCOCCOC)C(Oc1cc(CCCCC)cc(OC(O)COCCOCCOC)c1C1C(C(C)=C)CCC(C)=C1)=O COCCOCCOCC(=O)Oc1cc(CCCCC)cc(OC(O)COCCOCCOC)c1C1C=C(C)CCC1C(C)=C
<SELFIES>
[C][=C][Branch1][C... |
<SMILES>
Cc1ccc(NC(=O)COc2ccc(Cl)cc2Br)c(Cl)c1
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [5*]N[5*] [16*]c1ccc(C)cc1Cl [16*]c1ccc(Cl)cc1Br [1*]C(=O)C[4*]
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<SMILES>
O=C(c1cc(F)cnc1Cl)N1CC[NH+](C2CCCC2)CC1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc(F)cnc1Cl [1*]C([6*])=O [5*]N1CC[NH+]([5*])CC1 [15*]C1CCCC1
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<CANONICAL>
CC1(NC(=O)c2cc(N)cc(N)c2)CCCOC1
<RANDOMIZED>
c1c(cc(cc1N)N)C(NC1(C)COCCC1)=O
|
<CANONICAL>
C=CC(=O)NC1CCC(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)CC3C)C1
<RANDOMIZED>
c1([nH]ccc1)C(N1CC(C)c2n(Cc3ccc(cc3)F)nc(C(=O)NC3CCC(NC(=O)C=C)C3)c2C1)=O
|
<SMILES>
CCCc1n[nH]c(=S)n1NCc1cccc(OC)c1OCc1ccc(F)cc1Cl
<RANDOM_SMILES>
C(Cc1n(NCc2cccc(OC)c2OCc2c(cc(F)cc2)Cl)c(=S)[nH]n1)C Clc1cc(F)ccc1COc1c(CNn2c([nH]nc2CCC)=S)cccc1OC COc1c(OCc2ccc(cc2Cl)F)c(ccc1)CNn1c([nH]nc1CCC)=S
<SELFIES>
[C][C][C][C][=N][NH1][C][=Branch1][C][=S][N][Ring1][=Branch1][N][C][C][=C][C][=C][C][B... |
<SMILES>
O=C(NNC(=O)c1ccccc1O)c1ccc2ncsc2c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NNC(=O)c1ccc2ncsc2c1)c1ccccc1
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<CANONICAL>
O=c1cc(NCC2CCCCO2)[nH]c(C2CC2)n1
<RANDOMIZED>
C1CCCC(O1)CNc1[nH]c(nc(c1)=O)C1CC1
|
<SMILES>
CC(CP(c1ccccc1)c1ccccc1)(c1ccccc1)C(C)(NP(c1ccccc1)c1ccccc1)c1ccccc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1 [8*]C(C)(CP(c1ccccc1)c1ccccc1)C([8*])(C)NP(c1ccccc1)c1ccccc1
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<CANONICAL>
CCCC[NH+](CCO)CCC(C)C
<RANDOMIZED>
C(CC[NH+](CCCC)CCO)(C)C
|
<CANONICAL>
ON=C1CC[NH+](CCC2CCOC2)C1
<RANDOMIZED>
C1CC(=NO)C[NH+]1CCC1COCC1
|
<SMILES>
COc1nn(-c2ccncc2)c2cc(NC(=O)NC(C)c3ccccc3)nc(CO)c12
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ccccc1)Nc1cc2c(cn1)cnn2-c1ccncc1
|
<SMILES>
N#CCCN(CC(=O)N1N=C(c2ccco2)CC1c1cccs1)Cc1ccco1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CNCc1ccco1)N1N=C(c2ccco2)CC1c1cccs1
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<SMILES>
Cc1cccc(CN2CC([NH3+])CC(c3ccc(Cl)cc3)C2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CN2CCCC(c3ccccc3)C2)cc1
|
<SMILES>
CCOC1CN(c2ccccn2)CC1Nc1nc(CC)c(-c2ccc(Cl)cc2Cl)nc1CC
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2cnc(NC3CCN(c4ccccn4)C3)cn2)cc1
|
<CANONICAL>
Cc1ccn(-c2cnc(CO)cn2)n1
<RANDOMIZED>
c1(cnc(cn1)-n1ccc(n1)C)CO
|
<SMILES>
COC(=O)c1c[nH]n2ccc(=O)nc12
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [3*]OC [16*]c1c[nH]n2ccc(=O)nc12
|
<SMILES>
CCC(C)[NH+]1CCN(Cc2cc(C)c(C(=O)NN)o2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1coc(CN2CC[NH2+]CC2)c1
|
<SMILES>
CCn1cc(NC(=O)c2ccc(C#CCO)c(C)c2)cn1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1cn[nH]c1)c1ccccc1
|
<SMILES>
Nc1ccccc1C(=O)N(CC(F)(F)F)C1CC1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [16*]c1ccccc1N [5*]N([5*])[5*] [4*]CC(F)(F)F [1*]C([6*])=O
|
<CANONICAL>
Cc1ccc(-n2ncc(N3CC[NH+](CC(=O)N4CC(C)CC(C)C4)CC3)c(Cl)c2=O)cc1Cl
<RANDOMIZED>
n1cc(c(Cl)c(=O)n1-c1cc(c(cc1)C)Cl)N1CC[NH+](CC1)CC(N1CC(C)CC(C1)C)=O
|
<CANONICAL>
CC=Cc1ccccc1OCc1csc(C[NH2+]CCC)n1
<RANDOMIZED>
c1cccc(C=CC)c1OCc1csc(C[NH2+]CCC)n1
|
<SMILES>
COCC1(C(=O)N2CCc3c(c(C(=O)[O-])nn3CC3CC3)C2)CCC1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [5*]N1CCc2c(c([14*])nn2[9*])C1 [8*]C[8*] [15*]C1([15*])CCC1 [4*]C[8*] [1*]C([6*])=O [6*]C(=O)[O-] [3*]OC
|
<CANONICAL>
COc1cc(C)c(S(=O)(=O)Nc2cc(-n3c(C)nc4ccccc4c3=O)ccc2Cl)cc1C
<RANDOMIZED>
c12nc(C)n(-c3cc(NS(c4c(C)cc(c(C)c4)OC)(=O)=O)c(cc3)Cl)c(=O)c1cccc2
|
<CANONICAL>
CC(=O)N1CC[NH+](Cc2cnc(N)s2)CC1
<RANDOMIZED>
c1(cnc(s1)N)C[NH+]1CCN(CC1)C(C)=O
|
<CANONICAL>
COC(=O)c1ccccc1NC(=S)NC(NC(=O)c1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl
<RANDOMIZED>
c1(NC(=S)NC(NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)c(cccc1)C(=O)OC
|
<SMILES>
CC(C)OC(=O)C(C)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C [3*]O[3*] [4*]C(C)C [16*]c1ccccc1Cl [16*]c1ccc2c(=O)c([16*])coc2c1
|
<SMILES>
N#Cc1cccn(CCOc2ccc(F)cc2Cl)c1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1ccccn1CCOc1ccccc1
|
<SMILES>
CCc1nc2c(C)cc(C)nc2n1C1CCc2cc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cnc21
<BRICS>
[MASK]
<ANSWER>
[8*]C([8*])([8*])[8*] [16*]c1ccccc1[16*] [14*]c1nc2c(C)cc(C)nc2n1C1CCc2cc([16*])cnc21 [16*]c1ccccc1 [8*]CC [9*]n1nnnc1[14*]
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<SMILES>
CCCCCC(CCc1cccc(C)c1)[NH2+]CCC
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
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<SMILES>
CS(=O)(=O)NC1CCCCC1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
<SCAFFOLD>
[MASK]
<ANSWER>
c1cnc2[nH]cc(-c3nccc(NC4CCCCC4)n3)c2c1
|
<SMILES>
COc1ccc(F)cc1C(=O)COC(=O)CNC(=O)c1cccc(Br)c1
<BRICS>
[MASK]
<ANSWER>
[4*]CC([6*])=O [16*]c1ccc(F)cc1[16*] [3*]O[3*] [5*]N[5*] [16*]c1cccc(Br)c1 [1*]C([6*])=O [3*]OC [1*]C(=O)C[4*]
|
<SMILES>
COC(=O)C(Cl)CNC(=O)C1C2CCCCC21
<RANDOM_SMILES>
O=C(C1C2CCCCC12)NCC(Cl)C(=O)OC O=C(C(CNC(=O)C1C2C1CCCC2)Cl)OC O(C)C(=O)C(Cl)CNC(C1C2CCCCC21)=O
<SELFIES>
[C][O][C][=Branch1][C][=O][C][Branch1][C][Cl][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch1]
<BRICS>
[15*]C1C2CCCCC12 [1*... |
<SMILES>
CCN(CCC([NH3+])c1ccccc1)c1ccccc1C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CCCNc2ccccc2)cc1
|
<CANONICAL>
[NH3+]CC(Sc1ccc(F)cc1F)c1cccc(Cl)c1
<RANDOMIZED>
c1c(Cl)cccc1C(Sc1ccc(F)cc1F)C[NH3+]
|
<SMILES>
CC(C)(Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-])C(C)(C)C(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [16*]c1cc(Cl)c(Cl)cc1[N+](=O)[O-] [4*]C(C)(C)C(C)(C)C(=O)[O-]
|
<SMILES>
Cc1ccc(Cl)cc1NC(=O)c1c(N)cccc1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)c1ccccc1
|
<CANONICAL>
CCC([NH3+])C(c1ccc(Br)s1)N(CC)C(C)CN(C)C
<RANDOMIZED>
CN(CC(C)N(C(C(CC)[NH3+])c1sc(Br)cc1)CC)C
|
<CANONICAL>
COc1cc(-c2oc3c(C(=O)[O-])cccc3c(=O)c2C)cc(OC)c1OC
<RANDOMIZED>
COc1cc(cc(OC)c1OC)-c1oc2c(cccc2c(c1C)=O)C(=O)[O-]
|
<SMILES>
O=C(c1cccnc1)N1CCC2(CCCN(c3ncccn3)C2)C1
<RANDOM_SMILES>
c1ccnc(n1)N1CCCC2(CN(C(=O)c3cccnc3)CC2)C1 O=C(N1CCC2(CN(CCC2)c2ncccn2)C1)c1cnccc1 C1C2(CN(CCC2)c2ncccn2)CN(C(c2cccnc2)=O)C1
<SELFIES>
[O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][C][C][C][C][N][Branch1][=... |
<SMILES>
COc1ccc(OC)c(C2=C(O)C(=O)N(c3ccc(C(F)(F)F)cc3)C2c2ccc([N+](=O)[O-])o2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1C=C(c2ccccc2)C(c2ccco2)N1c1ccccc1
|
<SMILES>
O=C(Nc1ccccc1)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
<RANDOM_SMILES>
c12ccccc2oc(c(c1)C(=O)N1CCN(CC1)C(Nc1ccccc1)=O)=O c1ccc(cc1)NC(=O)N1CCN(C(=O)c2cc3c(cccc3)oc2=O)CC1 C(N1CCN(C(c2cc3c(oc2=O)cccc3)=O)CC1)(Nc1ccccc1)=O
<SELFIES>
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch... |
<SMILES>
O=C(NNC(=S)NC(=O)c1ccc(Br)o1)c1ccccc1
<BRICS>
[MASK]
<ANSWER>
[5*]NC(=S)NNC([6*])=O [1*]C([6*])=O [16*]c1ccccc1 [14*]c1ccc(Br)o1
|
<SMILES>
Cn1cccc1CN(C(=O)c1ccc2nsnc2c1)C1CC1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc2nsnc2c1 [15*]C1CC1 [14*]c1cccn1C [4*]C[8*] [5*]N([5*])[5*] [1*]C([6*])=O
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<SMILES>
CCN(CCC#N)c1cc(Br)cc(C#N)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
COc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)cc2OC)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NN=Cc1ccc(OC(=O)c2ccccc2)cc1)c1ccc(OCc2ccccc2)cc1
|
<SMILES>
c1ccc(Cn2c(CSc3nnnn3C3CCCCC3)nc3ccccc32)cc1
<BRICS>
[MASK]
<ANSWER>
[11*]S[11*] [8*]C[8*] [15*]C1CCCCC1 [4*]C[8*] [16*]c1ccccc1 [9*]n1c([14*])nc2ccccc21 [9*]n1nnnc1[14*]
|
<SMILES>
Cc1cc(C(=O)NNC(=O)Cc2c[nH]c3ccccc23)c2c(C)nn(C)c2n1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc(C)nc2c1c(C)nn2C [16*]c1c[nH]c2ccccc12 [6*]C(=O)NNC(=O)C[8*]
|
<SMILES>
CC(C)=NOc1nc(Cl)ccc1B1OC(C)(C)C(C)(C)O1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cncc(B2OCCO2)c1
|
<SMILES>
CN1CCCN(C2(C[NH3+])CCCC(C)(C)CC2)CC1
<RANDOM_SMILES>
CC1(C)CCCC(C[NH3+])(CC1)N1CCCN(CC1)C C1CN(C)CCN(C1)C1(CCCC(CC1)(C)C)C[NH3+] C1N(CCCN(C1)C)C1(C[NH3+])CCC(CCC1)(C)C
<SELFIES>
[C][N][C][C][C][N][Branch2][Ring1][Ring2][C][Branch1][Ring1][C][NH3+1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][C... |
<CANONICAL>
O=C(CCc1nc(-c2ccc(F)cc2)no1)NCc1ccc(S(=O)(=O)NC2CC2)cc1
<RANDOMIZED>
O=S(c1ccc(cc1)CNC(=O)CCc1nc(no1)-c1ccc(cc1)F)(NC1CC1)=O
|
<CANONICAL>
CC[NH2+]C(Cc1ccc(C)cc1)Cc1cc(C)nn1CC
<RANDOMIZED>
C(C)n1c(CC(Cc2ccc(C)cc2)[NH2+]CC)cc(C)n1
|
<SMILES>
NC(=O)CCC(NS(=O)(=O)CC1CCCCC1)C(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCCCC1
|
<SMILES>
CCC(C(=O)Nc1cccc(NC(=O)NC(C)C)c1)c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cc1ccccc1)Nc1ccccc1
|
<SMILES>
CC(=O)Nc1nn(C)c(C(C)(C)C)c1C#N
<BRICS>
[MASK]
<ANSWER>
[14*]c1nn(C)c([14*])c1C#N [5*]N[5*] [1*]C(C)=O [8*]C(C)(C)C
|
<CANONICAL>
CCCC1CCC(C2CCC(C(O)CCC(OC=O)c3ccc(OCC)c([Si](C)(C)C)c3F)CC2)CC1
<RANDOMIZED>
Fc1c(ccc(OCC)c1[Si](C)(C)C)C(OC=O)CCC(O)C1CCC(CC1)C1CCC(CC1)CCC
|
<SMILES>
C=CCN1C(=O)C(=O)N(CC#Cc2ccc(C(F)(F)F)cc2)C1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1NC(=O)N(CC#Cc2ccccc2)C1=O
|
<SMILES>
N#Cc1cccc(CNC(=O)c2ccc(CC[NH3+])cc2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ccccc1)c1ccccc1
|
<SMILES>
Cc1nc(Nc2cccc(C(=O)[O-])c2)sc1CC(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[14*]c1nc(C)c([14*])s1 [16*]c1cccc([16*])c1 [5*]N[5*] [8*]CC(=O)[O-] [6*]C(=O)[O-]
|
<SMILES>
CCOc1cc(NC(C)C2CCCCC2)ccc1[N+](=O)[O-]
<RANDOM_SMILES>
C1CC(C(Nc2cc(OCC)c(cc2)[N+]([O-])=O)C)CCC1 c1(ccc([N+]([O-])=O)c(OCC)c1)NC(C)C1CCCCC1 c1c(NC(C2CCCCC2)C)cc(OCC)c(c1)[N+](=O)[O-]
<SELFIES>
[C][C][O][C][=C][C][Branch1][=C][N][C][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][N+1... |
<SMILES>
CCC(C#N)N1CCN(S(=O)(=O)NC2CC2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(NC1CC1)N1CCNCC1
|
<SMILES>
CCCOc1cc(N=Nc2ccc(CCC3=C([O-])C(=O)C=CC3=O)cc2)c(O)c2ccccc12
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1C=CC(=O)C(CCc2ccc(N=Nc3ccc4ccccc4c3)cc2)=C1
|
<CANONICAL>
CC(C)C(Cc1ccccc1)B1OC(C)(C)C(C)(C)O1
<RANDOMIZED>
C1(OB(OC1(C)C)C(Cc1ccccc1)C(C)C)(C)C
|
<CANONICAL>
CCc1nc2cc(C)ccn2c(=O)c1Br
<RANDOMIZED>
c1c(cc2nc(CC)c(c(n2c1)=O)Br)C
|
<SMILES>
COCCN1C(=O)C(CC2CCCCC2)NC(=O)C1C1CC[NH+](Cc2c(C)nn(-c3ccccc3)c2C)CC1
<RANDOM_SMILES>
COCCN1C(C(NC(=O)C1C1CC[NH+](CC1)Cc1c(n(-c2ccccc2)nc1C)C)CC1CCCCC1)=O n1(c(c(C[NH+]2CCC(C3C(=O)NC(C(=O)N3CCOC)CC3CCCCC3)CC2)c(n1)C)C)-c1ccccc1 Cc1c(c(nn1-c1ccccc1)C)C[NH+]1CCC(C2N(CCOC)C(=O)C(NC2=O)CC2CCCCC2)CC1
<SELFIES>
[C... |
<SMILES>
C[NH+](C)C1CCN(c2nc3ccccn3c2CO)C1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccn2cc(N3CCCC3)nc2c1
|
<SMILES>
CC1CCCCN1C(=O)NCC(C)(C)C(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [1*]C([1*])=O [4*]CC(C)(C)C(=O)[O-] [5*]N1CCCCC1C
|
<CANONICAL>
C=C1CCN(C(=O)N(C)CC)CC1
<RANDOMIZED>
N1(C(=O)N(C)CC)CCC(=C)CC1
|
<SMILES>
CC[N+](C)(CC)CCCNC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
CCCC(C)n1nc(CC)c(C([NH3+])CC)c1CC
<BRICS>
[MASK]
<ANSWER>
[8*]CC [8*]C(C)CCC [9*]n1nc([14*])c([16*])c1[14*] [8*]C([NH3+])CC
|
<SMILES>
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(CN1c2cc(C)c(C)cc2Nc2c1[nH]c(=O)n(C)c2=O)OC(C)=O
<BRICS>
[MASK]
<ANSWER>
[5*]N1c2cc(C)c(C)cc2Nc2c1[nH]c(=O)n(C)c2=O [1*]C(C)=O [3*]O[3*] [4*]CC([4*])C([4*])C([4*])C[4*]
|
<SMILES>
C=CCCCC1CCC2C(c3ccc(-c4ccc(OCCC)c(F)c4F)c(F)c3F)CCC12
<RANDOM_SMILES>
C12CCC(C2CCC1c1ccc(-c2ccc(OCCC)c(F)c2F)c(c1F)F)CCCC=C C=CCCCC1CCC2C(CCC12)c1c(c(F)c(cc1)-c1c(c(F)c(OCCC)cc1)F)F c1cc(c(c(c1-c1ccc(C2C3C(CC2)C(CC3)CCCC=C)c(c1F)F)F)F)OCCC
<SELFIES>
[C][=C][C][C][C][C][C][C][C][C][Branch2][Ring2][Ring1][C][... |
<SMILES>
CC1(O)CCC2OC(=O)C1C2(C)C
<BRICS>
[MASK]
<ANSWER>
CC1(O)CCC2OC(=O)C1C2(C)C
|
<SMILES>
CCCCn1c(N)c(N(CC)C(=O)CSc2cccc[n+]2[O-])c(=O)[nH]c1=O
<BRICS>
[MASK]
<ANSWER>
[11*]S[11*] [4*]CC [14*]c1cccc[n+]1[O-] [9*]n1c(N)c([16*])c(=O)[nH]c1=O [5*]N([5*])[5*] [1*]C(=O)C[4*] [8*]CCCC
|
<SMILES>
Clc1ccc(C=Nc2ccccc2-c2ccccc2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
C(=Nc1ccccc1-c1ccccc1)c1ccccc1
|
<CANONICAL>
Cc1ccc(C)c(-n2c(SCC(=O)N3CCc4ccccc43)nc3ccsc3c2=O)c1
<RANDOMIZED>
c12nc(SCC(N3CCc4c3cccc4)=O)n(c(c1scc2)=O)-c1c(ccc(C)c1)C
|
<CANONICAL>
O=C(Nc1ccc(OC(F)(F)F)c(Cl)c1)c1cccnc1SCc1ccncc1
<RANDOMIZED>
O=C(c1cccnc1SCc1ccncc1)Nc1ccc(c(c1)Cl)OC(F)(F)F
|
<SMILES>
CC(C)C(c1cc2ccccc2n1Cc1ccncc1)N1CC(=CCC(=O)NO)N=N1
<RANDOM_SMILES>
c1cc2c(cc1)cc(C(C(C)C)N1N=NC(=CCC(=O)NO)C1)n2Cc1ccncc1 c1c(C(C(C)C)N2N=NC(=CCC(=O)NO)C2)n(c2ccccc12)Cc1ccncc1 C(C(=O)NO)C=C1CN(N=N1)C(c1cc2ccccc2n1Cc1ccncc1)C(C)C
<SELFIES>
[C][C][Branch1][C][C][C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][... |
<CANONICAL>
COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n(C(C)C2CCN(C(=O)Cc3cc(C)no3)CC2)c2ccccc12
<RANDOMIZED>
c1c(c(c([nH]c1C)=O)CNC(c1c(C)n(c2c1cccc2)C(C1CCN(CC1)C(=O)Cc1cc(C)no1)C)=O)OC
|
<SMILES>
CC(Sc1nnc(COc2ccc(C(C)(C)C)cc2)n1N)C(=O)NC12CC3CC(CC(C3)C1)C2
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CSc1nnc(COc2ccccc2)[nH]1)NC12CC3CC(CC(C3)C1)C2
|
<SMILES>
CN(CCc1ccncc1)c1ccc(C(=O)N2CCC3(CC2)OCCO3)cn1
<BRICS>
[MASK]
<ANSWER>
[4*]CC[8*] [14*]c1ccc([16*])cn1 [5*]N1CCC2(CC1)OCCO2 [5*]N([5*])C [16*]c1ccncc1 [1*]C([6*])=O
|
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