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<SMILES>
Cc1cc(N)nc(SC(C)C(=O)N2CCNC2=O)n1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CSc1ncccn1)N1CCNC1=O
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<SMILES>
CCOc1c(Cl)cc(C(=O)NCC(c2ccccc2)[NH+]2CCCC2)cc1OC
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCC(c1ccccc1)[NH+]1CCCC1)c1ccccc1
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<SMILES>
CC(=NNC(=O)c1ccc(F)cc1)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NN=Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccccc1
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<CANONICAL>
Cc1noc(-c2ccc(-c3ccc(C(C)(C)C(=O)[O-])cc3)cc2)c1NC(=O)OCCc1ccccc1Cl
<RANDOMIZED>
c1(c(NC(=O)OCCc2c(Cl)cccc2)c(no1)C)-c1ccc(-c2ccc(C(C)(C)C([O-])=O)cc2)cc1
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<CANONICAL>
COc1ccc(Br)cc1-c1nc(COc2cc(F)ccc2[N+](=O)[O-])cs1
<RANDOMIZED>
c1c(c(OC)ccc1Br)-c1scc(n1)COc1cc(F)ccc1[N+](=O)[O-]
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<SMILES>
O=C(Nc1ccc(F)c(NC(=O)C2CCOC2C(F)(F)F)c1F)c1cc(NC(=O)C2C(c3ccc(F)c(C(F)(F)F)c3)C2(Cl)Cl)ccc1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1cccc(NC(=O)C2CCOC2)c1)c1cccc(NC(=O)C2CC2c2ccccc2)c1
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<SMILES>
c1ccc(-c2ccccc2Nc2ccc3c(ccc4ccccc43)c2)cc1
<RANDOM_SMILES>
c1ccccc1-c1ccccc1Nc1ccc2c3c(cccc3)ccc2c1 c12ccc(Nc3ccccc3-c3ccccc3)cc1ccc1ccccc12 c1c(cccc1)-c1c(cccc1)Nc1ccc2c(ccc3ccccc32)c1
<SELFIES>
[C][=C][C][=C][Branch2][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=N][C][=C][... |
<SMILES>
NNc1nc2cc(C(=O)[O-])ccc2n1C1CC1
<RANDOM_SMILES>
C1(n2c(nc3cc(ccc32)C(=O)[O-])NN)CC1 C1CC1n1c2c(cc(cc2)C([O-])=O)nc1NN [O-]C(=O)c1cc2c(cc1)n(c(n2)NN)C1CC1
<SELFIES>
[N][N][C][=N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][Ring1][N][C][C][C][Ring1][Ring1]
<BRICS>
[9*... |
<CANONICAL>
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Br)c([N+](=O)[O-])c1
<RANDOMIZED>
N(Cc1ccc(S(=O)(N2CCCCC2)=O)cc1)C(=O)c1ccc(c([N+](=O)[O-])c1)Br
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<CANONICAL>
CCCNC(=O)C[NH2+]Cc1cc(Cl)cc(Cl)c1O
<RANDOMIZED>
N(C(C[NH2+]Cc1cc(Cl)cc(Cl)c1O)=O)CCC
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<SMILES>
CCOC(=O)c1cnn(-c2cccc(NC(=O)CCNC(=O)c3ccccc3C)c2)c1C
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCNC(=O)c1ccccc1)Nc1cccc(-n2cccn2)c1
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<SMILES>
CC1C(=O)C(c2ccc(F)cc2)C(=[NH2+])N1c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
[NH2+]=C1C(c2ccccc2)C(=O)CN1c1ccccc1
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<SMILES>
CC(=O)C(N=C=O)C(C)(C)C
<BRICS>
[MASK]
<ANSWER>
CC(=O)C(N=C=O)C(C)(C)C
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<SMILES>
CC(C)C(C)CNS(=O)(=O)c1cccc2c1CC[NH2+]C2
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [12*]S(=O)(=O)c1cccc2c1CC[NH2+]C2 [4*]CC(C)C(C)C
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<SMILES>
O=C1SC(=Cc2ccc(OCc3ccc4ccccc4c3)cc2)C(=O)N1c1ccccc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [3*]O[3*] [7*]C1SC(=O)N([10*])C1=O [4*]C[8*] [16*]c1ccccc1 [16*]c1ccc2ccccc2c1 [7*]C[8*]
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<SMILES>
COc1ccc(CCNC(=O)c2ccc(Cn3c(=S)[nH]c4ccc(Br)cc4c3=O)cc2)cc1OC
<BRICS>
[MASK]
<ANSWER>
[9*]n1c(=S)[nH]c2ccc(Br)cc2c1=O [16*]c1ccc([16*])c([16*])c1 [4*]CC[8*] [16*]c1ccc([16*])cc1 [8*]C[8*] [5*]N[5*] [1*]C([6*])=O [3*]OC
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<SMILES>
CC(C)c1cnc(COc2cc(N(C)C)ccc2[N+](=O)[O-])o1
<RANDOM_SMILES>
CN(c1cc(c([N+](=O)[O-])cc1)OCc1oc(C(C)C)cn1)C CN(c1cc(c([N+]([O-])=O)cc1)OCc1ncc(C(C)C)o1)C CN(C)c1ccc([N+]([O-])=O)c(OCc2ncc(C(C)C)o2)c1
<SELFIES>
[C][C][Branch1][C][C][C][=C][N][=C][Branch2][Ring1][#Branch1][C][O][C][=C][C][Branch1][=Branch1][N][... |
<SMILES>
Cc1[nH]c2ccc(C(=O)NC3CCCC3[NH3+])cc2c1C
<RANDOM_SMILES>
C1(C(CCC1)NC(=O)c1cc2c(cc1)[nH]c(C)c2C)[NH3+] O=C(NC1CCCC1[NH3+])c1ccc2[nH]c(c(C)c2c1)C C1(C([NH3+])CCC1)NC(=O)c1cc2c([nH]c(c2C)C)cc1
<SELFIES>
[C][C][NH1][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][NH3+1][C][=C][R... |
<SMILES>
COC(=O)C1=C(NC(C)=O)SCC1c1cccs1
<BRICS>
[MASK]
<ANSWER>
[1*]C(C)=O [1*]C(=O)C1=C(N[5*])SCC1[15*] [3*]OC [14*]c1cccs1
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<SMILES>
CCCCCC(=O)NS(=O)(=O)c1ccccc1NC(=O)c1ccc(Nc2ccccc2)c(NC(=O)c2ccccc2)c1
<RANDOM_SMILES>
c1ccc(cc1)Nc1ccc(cc1NC(c1ccccc1)=O)C(Nc1c(S(=O)(NC(=O)CCCCC)=O)cccc1)=O O=C(NS(c1c(cccc1)NC(c1cc(NC(c2ccccc2)=O)c(Nc2ccccc2)cc1)=O)(=O)=O)CCCCC c1cc(NC(c2ccc(c(NC(c3ccccc3)=O)c2)Nc2ccccc2)=O)c(S(=O)(=O)NC(=O)CCCCC)cc1
<SEL... |
<SMILES>
CCCCOCCNC(=O)NC1COCC1(C)C(=O)[O-]
<RANDOM_SMILES>
C(COCCCC)NC(=O)NC1COCC1(C)C([O-])=O C1(C)(COCC1NC(NCCOCCCC)=O)C([O-])=O O1CC(C(NC(=O)NCCOCCCC)C1)(C)C(=O)[O-]
<SELFIES>
[C][C][C][C][O][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][Branch1][Branch1][C][C][C][=Branch1][C][=O][O-1]
<BRICS>
[15*]C1COC... |
<SMILES>
COc1ccccc1NC(=O)N1CCC(CNC(=O)C2c3ccccc3Oc3ccccc32)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCC1CCN(C(=O)Nc2ccccc2)CC1)C1c2ccccc2Oc2ccccc21
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<SMILES>
CC(=O)CC1CCCC2(C)CCC3C(C)CCC(CC12)C3(C)C
<RANDOM_SMILES>
C1CC2(C)C(CC3CCC(C1C3(C)C)C)C(CCC2)CC(C)=O C(CC1C2C(CCC1)(C)CCC1C(C(CCC1C)C2)(C)C)(=O)C C1CC2C(C)(C)C(CCC2C)CC2C(CC(C)=O)CCCC12C
<SELFIES>
[C][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][Branch1][#Branch1][... |
<CANONICAL>
CN(CC1(O)CCCC1)C(=O)c1ccc2n[nH]nc2c1
<RANDOMIZED>
C1CC(CN(C)C(=O)c2ccc3n[nH]nc3c2)(O)CC1
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<SMILES>
CC(O)CN(C)c1cc[nH+]c(Cl)c1
<BRICS>
[MASK]
<ANSWER>
[4*]CC(C)O [16*]c1cc[nH+]c(Cl)c1 [5*]N([5*])C
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<SMILES>
CCN(CC)c1ccc2c(c1)OC1=CC(=N)C3C=CC(I)=CC3C1=N2
<BRICS>
[MASK]
<ANSWER>
[4*]CC [5*]N([5*])[5*] [16*]c1ccc2c(c1)OC1=CC(=N)C3C=CC(I)=CC3C1=N2
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<SMILES>
C=C(C)Cn1c(=S)[nH]c2c(OCC)cccc21
<BRICS>
[MASK]
<ANSWER>
[8*]CC(=C)C [4*]CC [3*]O[3*] [9*]n1c(=S)[nH]c2c([16*])cccc21
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<SMILES>
COc1ccc2c(c1)C(C(C#N)=C(C)c1cccnc1)=CC2
<BRICS>
[MASK]
<ANSWER>
[7*]C(C#N)C1=CCc2ccc([16*])cc21 [7*]C([8*])C [3*]OC [16*]c1cccnc1
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<SMILES>
O=C([O-])CCCCNC(=O)C1(c2ccc(Br)cc2)CCOCC1
<RANDOM_SMILES>
O1CCC(CC1)(C(=O)NCCCCC([O-])=O)c1ccc(cc1)Br C1CC(CCO1)(C(NCCCCC([O-])=O)=O)c1ccc(cc1)Br C(CCNC(C1(c2ccc(cc2)Br)CCOCC1)=O)CC([O-])=O
<SELFIES>
[O][=C][Branch1][C][O-1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][... |
<SMILES>
CCc1ccc(-n2nnc(CC(=O)[O-])c2C)cc1
<RANDOM_SMILES>
c1(ccc(cc1)-n1nnc(c1C)CC([O-])=O)CC Cc1c(nnn1-c1ccc(cc1)CC)CC(=O)[O-] c1cc(-n2nnc(c2C)CC([O-])=O)ccc1CC
<SELFIES>
[C][C][C][=C][C][=C][Branch1][P][N][N][=N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][C][=C][Ring1][S]
<BRICS>
[... |
<SMILES>
COC(=O)NC(C(=O)N1CCCC1c1[nH]c(-c2ccc(-c3ncc(-c4c[nH+]c(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cn3)cc2)c[nH+]1)C(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc(-c2c[nH+]c(C3CCCN3)[nH]2)ccc1-c1ncc(-c2c[nH+]c(C3CCCN3)[nH]2)cn1
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<SMILES>
COc1cc(OC)cc(C(=O)NCc2cc(C(C)C)no2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ccno1)c1ccccc1
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<CANONICAL>
CCn1ncc(OC)c1C(C)(O)Cc1cccc(F)c1
<RANDOMIZED>
n1n(c(c(c1)OC)C(C)(Cc1cccc(F)c1)O)CC
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<SMILES>
CCC(COC)Nc1c(Cl)cc(N)cc1Cl
<BRICS>
[MASK]
<ANSWER>
[4*]CC([4*])CC [5*]N[5*] [16*]c1c(Cl)cc(N)cc1Cl [3*]OC
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<SMILES>
CC[NH+](CC)CCNC(=O)c1cc(-c2nccn2C)nc2ccc(C)cc12
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2nc(-c3ncc[nH]3)ccc2c1
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<SMILES>
c1ccc(-n2c3ccccc3c3cnc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5ccccc5c4)cc32)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-n2c3ccccc3c3cnc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5ccccc5c4)cc32)cc1
|
<SMILES>
CCCn1c(N)c(N(CCOC)C(=O)CCCNC(=O)c2ccc(OC)cc2)c(=O)[nH]c1=O
<RANDOM_SMILES>
C(=O)(c1ccc(OC)cc1)NCCCC(N(CCOC)c1c(n(CCC)c(=O)[nH]c1=O)N)=O c1(ccc(C(=O)NCCCC(N(CCOC)c2c(N)n(c([nH]c2=O)=O)CCC)=O)cc1)OC C(CNC(=O)c1ccc(OC)cc1)CC(N(c1c(n(CCC)c(=O)[nH]c1=O)N)CCOC)=O
<SELFIES>
[C][C][C][N][C][Branch1][C][N][=C][Branc... |
<SMILES>
CCC1(CC)CCN(c2ccc(C(F)(F)F)cc2N)C1
<BRICS>
[MASK]
<ANSWER>
[8*]CC [5*]N1CCC([15*])([15*])C1 [8*]C(F)(F)F [16*]c1ccc([16*])c(N)c1
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<SMILES>
CCOC(=O)C1=C(CSCC[NH3+])N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
<BRICS>
[MASK]
<ANSWER>
[11*]S[11*] [4*]CC [3*]O[3*] [16*]c1cccc([N+](=O)[O-])c1 [4*]C(C)C [1*]C([6*])=O [1*]C(=O)C1=C(C[4*])N=C(C)C([15*])C1[15*] [4*]CC[NH3+]
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<SMILES>
COC(=O)NC1CCN(C(=O)c2ccc(C(=O)[O-])nc2)C1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCC([15*])C1 [14*]c1ccc([16*])cn1 [1*]C([6*])=O [5*]N[5*] [1*]C([1*])=O [6*]C(=O)[O-] [3*]OC
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<CANONICAL>
C[NH+](C)Cc1cc(-c2ccc(-c3nnc(CSCCOc4ccccc4)o3)cc2)no1
<RANDOMIZED>
c1(-c2noc(c2)C[NH+](C)C)ccc(-c2oc(nn2)CSCCOc2ccccc2)cc1
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<SMILES>
CN(C(N)=[NH+]CCc1cnc2c(Cl)cnn2c1)C1CC1
<SCAFFOLD>
[MASK]
<ANSWER>
C(NC1CC1)=[NH+]CCc1cnc2ccnn2c1
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<CANONICAL>
Cc1cnc(NC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)s1
<RANDOMIZED>
c1(C)n(-c2ccccc2)c2ccc(cc2n1)C(=O)Nc1ncc(C)s1
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<SMILES>
CCNc1nc2c(C)cccn2c(=O)c1C=C1SC(=S)N(Cc2ccc(C)cc2)C1=O
<RANDOM_SMILES>
c1cc(C)ccc1CN1C(=O)C(=Cc2c(=O)n3c(c(C)ccc3)nc2NCC)SC1=S c12c(C)cccn2c(c(C=C2SC(N(C2=O)Cc2ccc(cc2)C)=S)c(n1)NCC)=O C1(SC(=Cc2c(=O)n3cccc(C)c3nc2NCC)C(N1Cc1ccc(cc1)C)=O)=S
<SELFIES>
[C][C][N][C][N][=C][C][Branch1][C][C][=C][C][=C][N][Ring1]... |
<SMILES>
COc1ccc(Cl)cc1C(=O)Nc1ccc(I)cc1-c1nc2ccccc2s1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccccc1
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<SMILES>
Cc1cccc(COC(=O)NCc2cnccn2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1cnccn1)OCc1ccccc1
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<SMILES>
COC(C)C(=O)N(C)Cc1ccc(C(F)(F)F)cc1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C [16*]c1ccc([16*])cc1 [8*]C(F)(F)F [4*]C[8*] [5*]N([5*])C [3*]OC
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<SMILES>
CCNC(=NCC(c1cccs1)[NH+]1CCOCC1)NCC1CCCS1
<SCAFFOLD>
[MASK]
<ANSWER>
C(=NCC(c1cccs1)[NH+]1CCOCC1)NCC1CCCS1
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<CANONICAL>
Cc1ccccc1C1C(=O)NC(=O)CC12CCCC2(C)C
<RANDOMIZED>
C1C(=O)NC(=O)C(C21C(CCC2)(C)C)c1c(cccc1)C
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<SMILES>
[NH3+]C(CC(F)c1cccc(Cl)c1)C(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
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<CANONICAL>
Cn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1ccccc1F
<RANDOMIZED>
c1ccc(c(c1)-c1n(c(SCc2cc(Cl)c(Cl)cc2)nn1)C)F
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<SMILES>
O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1ccc(-c2ccccc2C(F)(F)F)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1ccc(-c2ccccc2)cc1
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<SMILES>
O=C1CC(SC(=O)CCNC(=O)OCc2ccc([N+](=O)[O-])cc2)N1
<BRICS>
[MASK]
<ANSWER>
[4*]CCC(=O)S[11*] [13*]C1CC(=O)N1 [3*]O[3*] [16*]c1ccc([N+](=O)[O-])cc1 [5*]N[5*] [4*]C[8*] [1*]C([1*])=O
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<SMILES>
Brc1cc2c(ccc3c4ccccc4c(Br)cc32)c2ccccc12
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc21
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<SMILES>
CCOc1ccc(C2CCC[NH+]2Cn2nc(-c3cccs3)n(CC)c2=S)cc1
<RANDOM_SMILES>
c1cc(OCC)ccc1C1CCC[NH+]1Cn1c(n(c(-c2sccc2)n1)CC)=S c1csc(-c2n(CC)c(=S)n(n2)C[NH+]2C(c3ccc(cc3)OCC)CCC2)c1 O(c1ccc(C2[NH+](Cn3c(n(CC)c(n3)-c3sccc3)=S)CCC2)cc1)CC
<SELFIES>
[C][C][O][C][=C][C][=C][Branch2][Ring1][=C][C][C][C][C][NH1+1][Ring1][Br... |
<SMILES>
Cc1ccc(Sc2oc(C=Nc3ccc(C4CCCCC4)cc3)cc2Br)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(C)cc1 [11*]S[11*] [15*]C1CCCCC1 [14*]c1oc(C=Nc2ccc([16*])cc2)cc1Br
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<SMILES>
CC(O)COc1ccc(C(C)(C)C)cc1C(C)(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
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<SMILES>
C[NH+]=C(NCCOc1ccccc1)NCC1CCC[NH+](C(C)C)C1
<BRICS>
[MASK]
<ANSWER>
[5*]NC(N[5*])=[NH+]C [3*]O[3*] [4*]C(C)C [4*]CC[4*] [16*]c1ccccc1 [4*]C[8*] [5*][NH+]1CCCC([15*])C1
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<SMILES>
CN(CCO)S(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)N(C)CCO)ccc1-2
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1c2ccccc2-c2ccccc21
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<CANONICAL>
Cc1ccc(S(=O)(=O)NC2CC[NH+](C)C2c2ccc(Cl)cc2)cn1
<RANDOMIZED>
O=S(=O)(NC1C(c2ccc(cc2)Cl)[NH+](C)CC1)c1cnc(cc1)C
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<SMILES>
CCC1Oc2ccc([N+](=O)[O-])cc2N(CC(=O)N(C)CCC#N)C1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1COc2ccccc2N1
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<SMILES>
CCc1csc(NCc2nccn2C)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1c[nH]c(CNc2nccs2)n1
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<CANONICAL>
COCC[NH2+]CC(C)Cc1ccoc1
<RANDOMIZED>
COCC[NH2+]CC(C)Cc1cocc1
|
<CANONICAL>
O=C([O-])c1cc(=O)c2cccc(C=Cc3ccc4c(c3)CC(COCc3ccc(F)cc3)O4)c2o1
<RANDOMIZED>
c1cc(F)ccc1COCC1Oc2ccc(cc2C1)C=Cc1c2c(c(cc(o2)C([O-])=O)=O)ccc1
|
<SMILES>
CC(C)(C)C([NH3+])CC(=O)NCc1ccc(C(=O)[O-])nc1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccc([16*])cn1 [5*]N[5*] [1*]C(=O)CC([NH3+])C(C)(C)C [4*]C[8*] [6*]C(=O)[O-]
|
<SMILES>
Clc1ccc2nc(-c3ccccc3)c(I)n2n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2cn3ncccc3n2)cc1
|
<SMILES>
CCOC(=O)CCC(=O)Nc1ccc(N2CCCC2)cc1
<RANDOM_SMILES>
CCOC(=O)CCC(=O)Nc1ccc(cc1)N1CCCC1 C1CCN(C1)c1ccc(cc1)NC(CCC(=O)OCC)=O C(Nc1ccc(N2CCCC2)cc1)(CCC(=O)OCC)=O
<SELFIES>
[C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O]
<B... |
<CANONICAL>
CN(CCO)C(=O)NCCOc1ccccc1Cl
<RANDOMIZED>
O=C(N(CCO)C)NCCOc1c(cccc1)Cl
|
<SMILES>
CC[NH2+]C(CC1CCC1)c1ccc2c(c1)CC(C)(C)O2
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc2c(cc1CCC1CCC1)CCO2
|
<SMILES>
O=C(Nc1ccccc1-c1ccsc1)OC1CC[NH+](CCCCCCCCC2OCCO2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1-c1ccsc1)OC1CC[NH+](CCCCCCCCC2OCCO2)CC1
|
<SMILES>
CCn1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)cc(C#Cc3cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n(CC)c34)c21
<BRICS>
[MASK]
<ANSWER>
[8*]CC [8*]C(C)(C)C [9*]n1c2ccc([16*])cc2c2cc([16*])cc(C#Cc3cc([16*])cc4c5cc([16*])ccc5n([9*])c34)c21
|
<CANONICAL>
N#Cc1ccc(F)c(-c2ccc(C(=O)[O-])c([N+](=O)[O-])c2)c1
<RANDOMIZED>
c1(cc(-c2c(ccc(c2)C#N)F)ccc1C([O-])=O)[N+]([O-])=O
|
<SMILES>
COC1CN(c2ncccc2C[NH2+]C(C)(C)C)CCC1C
<RANDOM_SMILES>
c1ccc(C[NH2+]C(C)(C)C)c(n1)N1CC(OC)C(C)CC1 c1(c(N2CC(C(CC2)C)OC)nccc1)C[NH2+]C(C)(C)C n1c(c(ccc1)C[NH2+]C(C)(C)C)N1CCC(C(C1)OC)C
<SELFIES>
[C][O][C][C][N][Branch2][Ring1][Ring1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][Branch1][C][C][Branch1][C]... |
<CANONICAL>
CCC(C1CCCCC1)n1cc(C(C)=O)cc1C(=O)[O-]
<RANDOMIZED>
C(C(n1c(cc(c1)C(C)=O)C(=O)[O-])C1CCCCC1)C
|
<CANONICAL>
C=CC(=O)Nc1cc(Nc2ncc3cccc(-c4cncc(F)c4)c3n2)c(OC)cc1OCC[NH+](C)C
<RANDOMIZED>
c1c(F)cc(-c2c3c(ccc2)cnc(n3)Nc2c(OC)cc(c(NC(=O)C=C)c2)OCC[NH+](C)C)cn1
|
<SMILES>
CC1CC(Nc2ccc(C(F)(F)F)cn2)CC[NH2+]1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(NC2CC[NH2+]CC2)nc1
|
<SMILES>
COc1cccc2c1N(C)C(C)CCN2
<RANDOM_SMILES>
c1ccc(c2N(C)C(C)CCNc12)OC CC1CCNc2cccc(c2N1C)OC c12c(cccc2NCCC(N1C)C)OC
<SELFIES>
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Branch1][C][C][C][C][N][Ring1][=Branch2]
<BRICS>
[16*]c1cccc2c1N(C)C(C)CCN2 [3*]OC
<SCAFFOLD>
c1ccc2c(c1)NCCCN2
<TAGS... |
<SMILES>
N#Cc1cc(Oc2cnccn2)ccc1N
<RANDOM_SMILES>
c1c(Oc2cc(C#N)c(N)cc2)nccn1 c1cc(cc(C#N)c1N)Oc1nccnc1 n1ccncc1Oc1ccc(N)c(c1)C#N
<SELFIES>
[N][#C][C][=C][C][Branch1][#Branch2][O][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][=N][N]
<BRICS>
[3*]O[3*] [14*]c1cnccn1 [16*]c1ccc(N)c(C#N)c1
<SCAFFOLD>
c1ccc(Oc... |
<SMILES>
Cc1nc(SCC(=O)N(C)Cc2ccc(Cl)s2)n(C2CCCC2)c1C
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CSc1nccn1C1CCCC1)NCc1cccs1
|
<SMILES>
CCCCCP(=O)(CCl)OCC
<RANDOM_SMILES>
ClCP(CCCCC)(=O)OCC O=P(OCC)(CCCCC)CCl O(CC)P(CCCCC)(=O)CCl
<SELFIES>
[C][C][C][C][C][P][=Branch1][C][=O][Branch1][Ring1][C][Cl][O][C][C]
<BRICS>
[4*]CC [3*]OP(=O)(CCl)CCCCC
<SCAFFOLD>
<TAGS>
|
<SMILES>
CC1CN(CC2([NH3+])CCC2)CCO1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CC(CN2CCOCC2)C1
|
<SMILES>
Cc1cc(C)cc(Oc2ccc([N+](=O)[O-])cc2C#N)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Oc2ccccc2)cc1
|
<SMILES>
FCCSC1CCOCC1
<BRICS>
[MASK]
<ANSWER>
[4*]CCF [11*]S[11*] [15*]C1CCOCC1
|
<SMILES>
CCOc1ccccc1OC(=O)Cc1c(C)nn(-c2nc(C)cc(C)n2)c1C
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [1*]C(=O)C[8*] [4*]CC [3*]O[3*] [14*]c1nc(C)cc(C)n1 [9*]n1nc(C)c([16*])c1C
|
<CANONICAL>
COC(=O)C(C)([NH3+])CCCN(C)c1cccc(C)c1
<RANDOMIZED>
O(C)C(=O)C(C)([NH3+])CCCN(c1cc(ccc1)C)C
|
<SMILES>
COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)[NH+]1CCC(c2ccccc2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C[NH+]1CCC(c2ccccc2)CC1)Nc1ccccc1
|
<SMILES>
CCC1CCC(C[NH3+])(C2(O)CCC2)CC1
<BRICS>
[MASK]
<ANSWER>
[8*]CC [15*]C1CCC([15*])(C2(O)CCC2)CC1 [8*]C[NH3+]
|
<CANONICAL>
CC[NH+](CC)CCNC(C#N)c1ccc(Br)c(Cl)c1
<RANDOMIZED>
Clc1cc(ccc1Br)C(C#N)NCC[NH+](CC)CC
|
<SMILES>
CCCCCCCCCCCCCCCCCC[N+](C)(C)CC(O)C(=O)CCCCCCCCCCCCCCCCC
<BRICS>
[MASK]
<ANSWER>
[4*]CCCCCCCCCCCCCCCCCC [5*][N+]([5*])(C)C [4*]CC(O)C(=O)CCCCCCCCCCCCCCCCC
|
<SMILES>
Cn1cc[nH+]c1C1CCN(C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)C1
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [14*]c1[nH+]ccn1C [5*]N1CCC([15*])C1 [16*]c1cnc2c(c1)c(=O)n(C)c(=O)n2C
|
<SMILES>
Nc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CCl)c1Cl
<RANDOM_SMILES>
n1cc(Cl)ccc1NC(=O)c1c(NC(c2c(c(cs2)CCl)Cl)=O)c(N)cc(Cl)c1 s1cc(c(c1C(Nc1c(cc(Cl)cc1N)C(=O)Nc1ncc(cc1)Cl)=O)Cl)CCl C(c1c(Cl)c(sc1)C(Nc1c(cc(cc1C(Nc1ncc(Cl)cc1)=O)Cl)N)=O)Cl
<SELFIES>
[N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][P][C][=Bra... |
<SMILES>
CCc1c(OC)cc(F)cc1C(C)C[NH3+]
<RANDOM_SMILES>
c1(cc(F)cc(c1CC)OC)C(C[NH3+])C CCc1c(C(C[NH3+])C)cc(cc1OC)F c1(cc(F)cc(c1CC)OC)C(C)C[NH3+]
<SELFIES>
[C][C][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][C][F][C][=C][Ring1][=Branch2][C][Branch1][C][C][C][NH3+1]
<BRICS>
[8*]CC [8*]C(C)C[NH3+] [16*]c1cc(F)cc([16*]... |
<CANONICAL>
CC(=O)N1CCN(C(=O)CSc2nnc(Nc3ccc(C(C)C)cc3)s2)CC1
<RANDOMIZED>
C(Sc1nnc(s1)Nc1ccc(C(C)C)cc1)C(N1CCN(CC1)C(C)=O)=O
|
<SMILES>
CC1CCC2C(C)C(OC(=O)CCC(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)OC3OC4(C)CCC1C32OO4
<BRICS>
[MASK]
<ANSWER>
[13*]C1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3 [3*]O[3*] [5*]N1CC[NH+]([5*])CC1 [4*]C([8*])[8*] [1*]C(=O)CCC([1*])=O [16*]c1ccccc1
|
<SMILES>
Nc1ccccc1C(=O)c1cccc(C(=O)c2ccccc2N)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1N [6*]C([6*])=O [16*]c1cccc([16*])c1
|
<SMILES>
O=[N+]([O-])c1ccc(Oc2ccc(F)c(Br)c2)c(CO)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Oc2ccccc2)cc1
|
<SMILES>
CCC(CC)C(O)C[NH2+]CCCn1ccnc1
<BRICS>
[MASK]
<ANSWER>
[4*]CCC[8*] [9*]n1ccnc1 [4*]CC(O)C(CC)CC [5*][NH2+][5*]
|
<SMILES>
COCCNC(=O)Cn1c(CO)c[nH+]c1SCC(=O)Nc1ccccc1F
<RANDOM_SMILES>
O(CCNC(=O)Cn1c(c[nH+]c1SCC(=O)Nc1ccccc1F)CO)C N(C(=O)Cn1c(CO)c[nH+]c1SCC(=O)Nc1c(F)cccc1)CCOC [nH+]1cc(CO)n(CC(=O)NCCOC)c1SCC(=O)Nc1ccccc1F
<SELFIES>
[C][O][C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][Ring1][C][O][=C][NH1+1][=C][Ring1][#Branch1]... |
<SMILES>
CC1([NH+]2CCN(S(=O)(=O)c3ccc(C#N)cc3Cl)CC2)CC1
<BRICS>
[MASK]
<ANSWER>
[4*]C1(C)CC1 [5*]N1CC[NH+]([5*])CC1 [12*]S(=O)(=O)c1ccc(C#N)cc1Cl
|
<SMILES>
O=C(OCc1nc2ccccc2[nH]1)c1cc([N+](=O)[O-])ccc1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(OCc1nc2ccccc2[nH]1)c1ccccc1
|
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