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stringlengths 46
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| first_mask_count
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| first_start_index
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| first_mask_gen_count
int64 1
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| first_mask_gen_count_real
int64 0
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| generated_smiles
stringlengths 9
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| original_smiles
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<|startoftext|><L>CC(=O)<mask_1:7>1ccc(S(=O)(=O)N2CCS[C@H](c3cccs3)CC2)cc1<mask_1:7> | 2 | 6 | 7 | Nc | 7 | CC(=O)NC(=O)c1ccc(S(=O)(=O)N2CCS[C@H](c3cccs3)CC2)cc1 | CC(=O)Nc1ccc(S(=O)(=O)N2CCS[C@H](c3cccs3)CC2)cc1 | NC(=O)c |
<|startoftext|><L>CC(<mask_1:4>cc(S(=O)(=O)N2CCS[C@H](c3cccs3)CC2)cc1<mask_1:4> | 7 | 3 | 4 | =O)Nc1c | 4 | CC(C)n1cc(S(=O)(=O)N2CCS[C@H](c3cccs3)CC2)cc1 | CC(=O)Nc1ccc(S(=O)(=O)N2CCS[C@H](c3cccs3)CC2)cc1 | C)n1 |
<|startoftext|><L>C<mask_1:2>c1ccc(S(=O)(=O)N2CCS[C@H](c3cccs3)CC2)cc1<mask_1:2> | 6 | 1 | 2 | C(=O)N | 2 | CCOc1ccc(S(=O)(=O)N2CCS[C@H](c3cccs3)CC2)cc1 | CC(=O)Nc1ccc(S(=O)(=O)N2CCS[C@H](c3cccs3)CC2)cc1 | CO |
<|startoftext|><L>CC(=O)N<mask_1:7>cc(S(=O)(=O)N2CCS[C@H](c3cccs3)CC2)cc1<mask_1:7> | 3 | 7 | 7 | c1c | 7 | CC(=O)N(C)Cc1ccc(S(=O)(=O)N2CCS[C@H](c3cccs3)CC2)cc1 | CC(=O)Nc1ccc(S(=O)(=O)N2CCS[C@H](c3cccs3)CC2)cc1 | (C)Cc1c |
<|startoftext|><L>CC(=O)Nc1ccc(S(=O)(<mask_1:5>S[C@H](c3cccs3)CC2)cc1<mask_1:5> | 7 | 19 | 5 | =O)N2CC | 5 | CC(=O)Nc1ccc(S(=O)(=O)N2S[C@H](c3cccs3)CC2)cc1 | CC(=O)Nc1ccc(S(=O)(=O)N2CCS[C@H](c3cccs3)CC2)cc1 | =O)N2 |
<|startoftext|><L>CC(=O)Nc1ccc(S(=O)(=O)N2CCS[C@H](c3cc<mask_1:7>2)cc1<mask_1:7> | 6 | 37 | 7 | cs3)CC | 6 | CC(=O)Nc1ccc(S(=O)(=O)N2CCS[C@H](c3cccs3)CC2)cc1 | CC(=O)Nc1ccc(S(=O)(=O)N2CCS[C@H](c3cccs3)CC2)cc1 | cs3)CC |
<|startoftext|><L>CC(=O)N<mask_1:6>(S(=O)(=O)N2CCS[C@H](c3cccs3)CC2)cc1<mask_1:6> | 5 | 7 | 6 | c1ccc | 6 | CC(=O)NCc1ccc(S(=O)(=O)N2CCS[C@H](c3cccs3)CC2)cc1 | CC(=O)Nc1ccc(S(=O)(=O)N2CCS[C@H](c3cccs3)CC2)cc1 | Cc1ccc |
<|startoftext|><L>CC(=O)Nc1ccc(<mask_1:3>O)N2CCS[C@H](c3cccs3)CC2)cc1<mask_1:3> | 7 | 13 | 3 | S(=O)(= | 3 | CC(=O)Nc1ccc(C(=O)N2CCS[C@H](c3cccs3)CC2)cc1 | CC(=O)Nc1ccc(S(=O)(=O)N2CCS[C@H](c3cccs3)CC2)cc1 | C(= |
<|startoftext|><L>CC<mask_1:7>(=O)Nc1ccc(S(=O)(=O)N2CCS[C@H](c3cccs3)CC2)cc1<mask_1:7> | 0 | 2 | 7 | 7 | CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)N2CCS[C@H](c3cccs3)CC2)cc1 | CC(=O)Nc1ccc(S(=O)(=O)N2CCS[C@H](c3cccs3)CC2)cc1 | (C)(C)C |
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<|startoftext|><L>CC(=O)Nc1ccc(S(=O)(=O)N2<mask_1:7>S[C@H](c3cccs3)CC2)cc1<mask_1:7> | 2 | 24 | 7 | CC | 7 | CC(=O)Nc1ccc(S(=O)(=O)N2C(=O)C=S[C@H](c3cccs3)CC2)cc1 | CC(=O)Nc1ccc(S(=O)(=O)N2CCS[C@H](c3cccs3)CC2)cc1 | C(=O)C= |
<|startoftext|><L>O=C(NCc1ccccc1CN1CCCC1)c1cc<mask_1:3>(=O)(=O)NC2CC2)ccc1Br<mask_1:3> | 2 | 27 | 3 | (S | 3 | O=C(NCc1ccccc1CN1CCCC1)c1cc(CS(=O)(=O)NC2CC2)ccc1Br | O=C(NCc1ccccc1CN1CCCC1)c1cc(S(=O)(=O)NC2CC2)ccc1Br | (CS |
<|startoftext|><L>O=C(NCc1ccccc1CN1CCCC1)c1cc(S(=O)(=O)NC<mask_1:3>C2)ccc1Br<mask_1:3> | 2 | 39 | 3 | 2C | 3 | O=C(NCc1ccccc1CN1CCCC1)c1cc(S(=O)(=O)NC2CCC2)ccc1Br | O=C(NCc1ccccc1CN1CCCC1)c1cc(S(=O)(=O)NC2CC2)ccc1Br | 2CC |
<|startoftext|><L>O=C(NCc1ccccc1CN1CCCC1)c1cc(S(=O)(=O)NC2CC2)<mask_1:6>ccc1Br<mask_1:6> | 0 | 44 | 6 | 6 | O=C(NCc1ccccc1CN1CCCC1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cccc1Br | O=C(NCc1ccccc1CN1CCCC1)c1cc(S(=O)(=O)NC2CC2)ccc1Br | c(Cl)c |
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<|startoftext|><L>O=C(NCc1ccccc1CN1CCCC1)c1cc(<mask_1:3>(=O)(=O)NC2CC2)ccc1Br<mask_1:3> | 1 | 28 | 3 | S | 3 | O=C(NCc1ccccc1CN1CCCC1)c1cc(CNS(=O)(=O)NC2CC2)ccc1Br | O=C(NCc1ccccc1CN1CCCC1)c1cc(S(=O)(=O)NC2CC2)ccc1Br | CNS |
<|startoftext|><L>O=C(NC<mask_1:3>ccc1CN1CCCC1)c1cc(S(=O)(=O)NC2CC2)ccc1Br<mask_1:3> | 4 | 6 | 3 | c1cc | 3 | O=C(NCc1sccc1CN1CCCC1)c1cc(S(=O)(=O)NC2CC2)ccc1Br | O=C(NCc1ccccc1CN1CCCC1)c1cc(S(=O)(=O)NC2CC2)ccc1Br | c1s |
<|startoftext|><L>O=C(NCc1ccccc1CN<mask_1:3>1CCCC1)c1cc(S(=O)(=O)NC2CC2)ccc1Br<mask_1:3> | 0 | 16 | 3 | 3 | O=C(NCc1ccccc1CNCCN1CCCC1)c1cc(S(=O)(=O)NC2CC2)ccc1Br | O=C(NCc1ccccc1CN1CCCC1)c1cc(S(=O)(=O)NC2CC2)ccc1Br | CCN |
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<|startoftext|><L>O=C(NCc1ccccc1CN1CCCC1)c1cc(S<mask_1:2>O)NC2CC2)ccc1Br<mask_1:2> | 6 | 29 | 2 | (=O)(= | 2 | O=C(NCc1ccccc1CN1CCCC1)c1cc(S(=O)NC2CC2)ccc1Br | O=C(NCc1ccccc1CN1CCCC1)c1cc(S(=O)(=O)NC2CC2)ccc1Br | (= |
<|startoftext|><L>O=C(NCc1ccccc1CN1CCCC<mask_1:6>c(S(=O)(=O)NC2CC2)ccc1Br<mask_1:6> | 5 | 21 | 6 | 1)c1c | 6 | O=C(NCc1ccccc1CN1CCCC1)Nc1cc(S(=O)(=O)NC2CC2)ccc1Br | O=C(NCc1ccccc1CN1CCCC1)c1cc(S(=O)(=O)NC2CC2)ccc1Br | 1)Nc1c |
<|startoftext|><L>O=C(NCc1ccccc1CN1CCCC1)c1cc<mask_1:3>=O)NC2CC2)ccc1Br<mask_1:3> | 7 | 27 | 3 | (S(=O)( | 3 | O=C(NCc1ccccc1CN1CCCC1)c1cc(C(=O)NC2CC2)ccc1Br | O=C(NCc1ccccc1CN1CCCC1)c1cc(S(=O)(=O)NC2CC2)ccc1Br | (C( |
<|startoftext|><L>O=C(N<mask_1:3>c1ccccc1CN1CCCC1)c1cc(S(=O)(=O)NC2CC2)ccc1Br<mask_1:3> | 1 | 5 | 3 | C | 3 | O=C(NCCOc1ccccc1CN1CCCC1)c1cc(S(=O)(=O)NC2CC2)ccc1Br | O=C(NCc1ccccc1CN1CCCC1)c1cc(S(=O)(=O)NC2CC2)ccc1Br | CCO |
<|startoftext|><L>Cc1ccc(CN2C[C@H](C(=O)Nc3nnc<mask_1:4>)CC2=O)cc1<mask_1:4> | 2 | 28 | 4 | s3 | 4 | Cc1ccc(CN2C[C@H](C(=O)Nc3nncn3CC)CC2=O)cc1 | Cc1ccc(CN2C[C@H](C(=O)Nc3nncs3)CC2=O)cc1 | n3CC |
<|startoftext|><L>Cc1ccc(<mask_1:4>N2C[C@H](C(=O)Nc3nncs3)CC2=O)cc1<mask_1:4> | 1 | 7 | 4 | C | 4 | Cc1ccc(OCCCN2C[C@H](C(=O)Nc3nncs3)CC2=O)cc1 | Cc1ccc(CN2C[C@H](C(=O)Nc3nncs3)CC2=O)cc1 | OCCC |
<|startoftext|><L>Cc1c<mask_1:3>N2C[C@H](C(=O)Nc3nncs3)CC2=O)cc1<mask_1:3> | 4 | 4 | 3 | cc(C | 3 | Cc1ccc(N2C[C@H](C(=O)Nc3nncs3)CC2=O)cc1 | Cc1ccc(CN2C[C@H](C(=O)Nc3nncs3)CC2=O)cc1 | cc( |
<|startoftext|><L>Cc1ccc(CN2C[C@H]<mask_1:3>Nc3nncs3)CC2=O)cc1<mask_1:3> | 6 | 16 | 3 | (C(=O) | 3 | Cc1ccc(CN2C[C@H](CCNc3nncs3)CC2=O)cc1 | Cc1ccc(CN2C[C@H](C(=O)Nc3nncs3)CC2=O)cc1 | (CC |
<|startoftext|><L>Cc1ccc(CN2C[C@H]<mask_1:4>(C(=O)Nc3nncs3)CC2=O)cc1<mask_1:4> | 0 | 16 | 4 | 4 | Cc1ccc(CN2C[C@H](C)N(C(=O)Nc3nncs3)CC2=O)cc1 | Cc1ccc(CN2C[C@H](C(=O)Nc3nncs3)CC2=O)cc1 | (C)N |
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<|startoftext|><L>Cc1ccc(CN2C[C@H](C<mask_1:3>=O)Nc3nncs3)CC2=O)cc1<mask_1:3> | 1 | 18 | 3 | ( | 3 | Cc1ccc(CN2C[C@H](CNC(=O)Nc3nncs3)CC2=O)cc1 | Cc1ccc(CN2C[C@H](C(=O)Nc3nncs3)CC2=O)cc1 | NC( |
<|startoftext|><L>Cc1ccc(CN2C[C@H](C(=O)Nc3nn<mask_1:6>s3)CC2=O)cc1<mask_1:6> | 1 | 27 | 6 | c | 6 | Cc1ccc(CN2C[C@H](C(=O)Nc3nnc(C#N)s3)CC2=O)cc1 | Cc1ccc(CN2C[C@H](C(=O)Nc3nncs3)CC2=O)cc1 | c(C#N) |
<|startoftext|><L>Cc1ccc(CN2C[C@H](C(=O)Nc3nncs3)CC2=O)<mask_1:5>1<mask_1:5> | 2 | 37 | 5 | cc | 5 | Cc1ccc(CN2C[C@H](C(=O)Nc3nncs3)CC2=O)c(C)c1 | Cc1ccc(CN2C[C@H](C(=O)Nc3nncs3)CC2=O)cc1 | c(C)c |
<|startoftext|><L>Cc1ccc(C<mask_1:4>N2C[C@H](C(=O)Nc3nncs3)CC2=O)cc1<mask_1:4> | 0 | 8 | 4 | 4 | Cc1ccc(C(=O)N2C[C@H](C(=O)Nc3nncs3)CC2=O)cc1 | Cc1ccc(CN2C[C@H](C(=O)Nc3nncs3)CC2=O)cc1 | (=O) |
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<|startoftext|><L>Cc1ccc(CN2C[C@H](C<mask_1:3>3nncs3)CC2=O)cc1<mask_1:3> | 6 | 18 | 3 | (=O)Nc | 3 | Cc1ccc(CN2C[C@H](COCc3nncs3)CC2=O)cc1 | Cc1ccc(CN2C[C@H](C(=O)Nc3nncs3)CC2=O)cc1 | OCc |
<|startoftext|><L>Cc1cccc(NC(=<mask_1:3>CC(=O)NCCCc2cnn(C)c2)c1C<mask_1:3> | 2 | 12 | 3 | O) | 3 | Cc1cccc(NC(=O)NCC(=O)NCCCc2cnn(C)c2)c1C | Cc1cccc(NC(=O)CC(=O)NCCCc2cnn(C)c2)c1C | O)N |
<|startoftext|><L>Cc1cccc(NC(=O)CC(=O)NC<mask_1:4>2cnn(C)c2)c1C<mask_1:4> | 3 | 22 | 4 | CCc | 4 | Cc1cccc(NC(=O)CC(=O)NCCSCc2cnn(C)c2)c1C | Cc1cccc(NC(=O)CC(=O)NCCCc2cnn(C)c2)c1C | CSCc |
<|startoftext|><L>Cc1cccc(NC(=O)CC<mask_1:1>CCCc2cnn(C)c2)c1C<mask_1:1> | 5 | 16 | 1 | (=O)N | 1 | Cc1cccc(NC(=O)CCNCCCc2cnn(C)c2)c1C | Cc1cccc(NC(=O)CC(=O)NCCCc2cnn(C)c2)c1C | N |
<|startoftext|><L>Cc1cccc(NC(=O)CC(=O)N<mask_1:1>c2cnn(C)c2)c1C<mask_1:1> | 3 | 21 | 1 | CCC | 1 | Cc1cccc(NC(=O)CC(=O)NCc2cnn(C)c2)c1C | Cc1cccc(NC(=O)CC(=O)NCCCc2cnn(C)c2)c1C | C |
<|startoftext|><L>Cc1cccc(NC(=O)CC(=O)<mask_1:3>CCc2cnn(C)c2)c1C<mask_1:3> | 2 | 20 | 3 | NC | 3 | Cc1cccc(NC(=O)CC(=O)NCCCCc2cnn(C)c2)c1C | Cc1cccc(NC(=O)CC(=O)NCCCc2cnn(C)c2)c1C | NCC |
<|startoftext|><L>Cc1cccc(NC(=O)CC(=O)NCCCc2cnn(<mask_1:5>C)c2)c1C<mask_1:5> | 0 | 30 | 5 | 5 | Cc1cccc(NC(=O)CC(=O)NCCCc2cnn(CC(C)C)c2)c1C | Cc1cccc(NC(=O)CC(=O)NCCCc2cnn(C)c2)c1C | CC(C) |
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<|startoftext|><L>Cc1cccc(NC<mask_1:4>)CC(=O)NCCCc2cnn(C)c2)c1C<mask_1:4> | 3 | 10 | 4 | (=O | 4 | Cc1cccc(NCCN(C)CC(=O)NCCCc2cnn(C)c2)c1C | Cc1cccc(NC(=O)CC(=O)NCCCc2cnn(C)c2)c1C | CN(C |
<|startoftext|><L>Cc1cccc(NC(=O)CC(=O)NCCCc2c<mask_1:3>nn(C)c2)c1C<mask_1:3> | 0 | 27 | 3 | 3 | Cc1cccc(NC(=O)CC(=O)NCCCc2c(C)nn(C)c2)c1C | Cc1cccc(NC(=O)CC(=O)NCCCc2cnn(C)c2)c1C | (C) |
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<|startoftext|><L>Cc1cccc(NC(=O)CC(=O)NCCCc2cnn<mask_1:1>(C)c2)c1C<mask_1:1> | 0 | 29 | 1 | 1 | Cc1cccc(NC(=O)CC(=O)NCCCc2cnnc(C)c2)c1C | Cc1cccc(NC(=O)CC(=O)NCCCc2cnn(C)c2)c1C | c |
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<|startoftext|><L>Cc1cccc(NC(=O)CC(=O)NCCCc2cnn(C)c<mask_1:5>C<mask_1:5> | 4 | 33 | 5 | 2)c1 | 5 | Cc1cccc(NC(=O)CC(=O)NCCCc2cnn(C)c2)c1CC | Cc1cccc(NC(=O)CC(=O)NCCCc2cnn(C)c2)c1C | 2)c1C |
<|startoftext|><L><mask_1:3>C[C@@H](CC(=O)O)NC(=O)/C=C/c1cc(Br)cs1<mask_1:3> | 0 | 0 | 3 | 3 | C=CC[C@@H](CC(=O)O)NC(=O)/C=C/c1cc(Br)cs1 | C[C@@H](CC(=O)O)NC(=O)/C=C/c1cc(Br)cs1 | C=C |
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<|startoftext|><L>C[C<mask_1:2>(CC(=O)O)NC(=O)/C=C/c1cc(Br)cs1<mask_1:2> | 4 | 3 | 2 | @@H] | 2 | C[CH](CC(=O)O)NC(=O)/C=C/c1cc(Br)cs1 | C[C@@H](CC(=O)O)NC(=O)/C=C/c1cc(Br)cs1 | H] |
<|startoftext|><L>C[C@@H](CC(=O)O)NC(=O)<mask_1:5>C/c1cc(Br)cs1<mask_1:5> | 3 | 22 | 5 | /C= | 5 | C[C@@H](CC(=O)O)NC(=O)CO/N=C/c1cc(Br)cs1 | C[C@@H](CC(=O)O)NC(=O)/C=C/c1cc(Br)cs1 | CO/N= |
<|startoftext|><L>C[C@@H](<mask_1:3>CC(=O)O)NC(=O)/C=C/c1cc(Br)cs1<mask_1:3> | 0 | 8 | 3 | 3 | C[C@@H](CCCCC(=O)O)NC(=O)/C=C/c1cc(Br)cs1 | C[C@@H](CC(=O)O)NC(=O)/C=C/c1cc(Br)cs1 | CCC |
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<|startoftext|><L>C[C@@H](CC(=O)<mask_1:4>C(=O)/C=C/c1cc(Br)cs1<mask_1:4> | 3 | 14 | 4 | O)N | 4 | C[C@@H](CC(=O)O)CNC(=O)/C=C/c1cc(Br)cs1 | C[C@@H](CC(=O)O)NC(=O)/C=C/c1cc(Br)cs1 | O)CN |
<|startoftext|><L>C[C@@H](CC(=O)O)NC(=O<mask_1:5>=C/c1cc(Br)cs1<mask_1:5> | 3 | 21 | 5 | )/C | 5 | C[C@@H](CC(=O)O)NC(=O)CC/C=C/c1cc(Br)cs1 | C[C@@H](CC(=O)O)NC(=O)/C=C/c1cc(Br)cs1 | )CC/C |
<|startoftext|><L>C[C@@H](CC(=O)O)NC(=<mask_1:2>C=C/c1cc(Br)cs1<mask_1:2> | 3 | 20 | 2 | O)/ | 2 | C[C@@H](CC(=O)O)NC(=O)C=C/c1cc(Br)cs1 | C[C@@H](CC(=O)O)NC(=O)/C=C/c1cc(Br)cs1 | O) |
<|startoftext|><L>C[C@@H](CC(=O)O)N<mask_1:4>C(=O)/C=C/c1cc(Br)cs1<mask_1:4> | 0 | 17 | 4 | 4 | C[C@@H](CC(=O)O)N(C)CC(=O)/C=C/c1cc(Br)cs1 | C[C@@H](CC(=O)O)NC(=O)/C=C/c1cc(Br)cs1 | (C)C |
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<|startoftext|><L>C[C@@H<mask_1:4>=O)O)NC(=O)/C=C/c1cc(Br)cs1<mask_1:4> | 5 | 6 | 4 | ](CC( | 4 | C[C@@H](C(=O)O)NC(=O)/C=C/c1cc(Br)cs1 | C[C@@H](CC(=O)O)NC(=O)/C=C/c1cc(Br)cs1 | ](C( |
<|startoftext|><L>C[C@@H](CC(=O)O)NC(=O)/C=C/c1cc(<mask_1:1>)cs1<mask_1:1> | 2 | 32 | 1 | Br | 1 | C[C@@H](CC(=O)O)NC(=O)/C=C/c1cc(F)cs1 | C[C@@H](CC(=O)O)NC(=O)/C=C/c1cc(Br)cs1 | F |
<|startoftext|><L>O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)<mask_1:7>CCOC1=O<mask_1:7> | 2 | 41 | 7 | N1 | 7 | O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N[C@H]1CCOC1=O | O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1CCOC1=O | N[C@H]1 |
<|startoftext|><L>O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)<mask_1:5>1=O<mask_1:5> | 6 | 41 | 5 | N1CCOC | 5 | O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)NC1CC1=O | O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1CCOC1=O | NC1CC |
<|startoftext|><L>O=C(CN1<mask_1:5>CN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1CCOC1=O<mask_1:5> | 1 | 7 | 5 | C | 5 | O=C(CN1C(=O)CN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1CCOC1=O | O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1CCOC1=O | C(=O) |
<|startoftext|><L>O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2<mask_1:6>)N1CCOC1=O<mask_1:6> | 4 | 36 | 6 | )CC1 | 6 | O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1=O)N1CCOC1=O | O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1CCOC1=O | )CC1=O |
<|startoftext|><L>O<mask_1:7>C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1CCOC1=O<mask_1:7> | 1 | 1 | 7 | = | 7 | O=C(O)CCC(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1CCOC1=O | O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1CCOC1=O | =C(O)CC |
<|startoftext|><L>O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1C<mask_1:5>OC1=O<mask_1:5> | 1 | 44 | 5 | C | 5 | O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1C(=O)COC1=O | O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1CCOC1=O | (=O)C |
<|startoftext|><L>O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1<mask_1:1>)N1CCOC1=O<mask_1:1> | 0 | 40 | 1 | 1 | O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1O)N1CCOC1=O | O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1CCOC1=O | O |
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<|startoftext|><L>O=C(CN1CCN(C(c2ccc(F)cc2)<mask_1:7>c2ccc(F)cc2)CC1)N1CCOC1=O<mask_1:7> | 0 | 25 | 7 | 7 | O=C(CN1CCN(C(c2ccc(F)cc2)c2nccn2c2ccc(F)cc2)CC1)N1CCOC1=O | O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1CCOC1=O | c2nccn2 |
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<|startoftext|><L>O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC<mask_1:4>N1CCOC1=O<mask_1:4> | 2 | 39 | 4 | 1) | 4 | O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)NCN1CCOC1=O | O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1CCOC1=O | 1)NC |
<|startoftext|><L>O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc<mask_1:2>2)CC1)N1CCOC1=O<mask_1:2> | 5 | 30 | 2 | (F)cc | 2 | O=C(CN1CCN(C(c2ccc(F)cc2)c2ccccc2)CC1)N1CCOC1=O | O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1CCOC1=O | cc |
<|startoftext|><L>COCC[<mask_1:5>1(CO)CCCN(c2nc(C)ncc2C)C1<mask_1:5> | 4 | 5 | 5 | C@@] | 4 | COCC[C@@]1(CO)CCCN(c2nc(C)ncc2C)C1 | COCC[C@@]1(CO)CCCN(c2nc(C)ncc2C)C1 | C@@] |
<|startoftext|><L>COCC[C@@]1(CO)CCC<mask_1:3>c2nc(C)ncc2C)C1<mask_1:3> | 2 | 17 | 3 | N( | 3 | COCC[C@@]1(CO)CCCN(Cc2nc(C)ncc2C)C1 | COCC[C@@]1(CO)CCCN(c2nc(C)ncc2C)C1 | N(C |
<|startoftext|><L>COCC[C@@]1(<mask_1:1>CO)CCCN(c2nc(C)ncc2C)C1<mask_1:1> | 0 | 11 | 1 | 1 | COCC[C@@]1(CCO)CCCN(c2nc(C)ncc2C)C1 | COCC[C@@]1(CO)CCCN(c2nc(C)ncc2C)C1 | C |
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<|startoftext|><L>COCC[C@@]1(CO<mask_1:3>CCN(c2nc(C)ncc2C)C1<mask_1:3> | 2 | 13 | 3 | )C | 3 | COCC[C@@]1(COC)CCCN(c2nc(C)ncc2C)C1 | COCC[C@@]1(CO)CCCN(c2nc(C)ncc2C)C1 | C)C |
<|startoftext|><L>COC<mask_1:4>]1(CO)CCCN(c2nc(C)ncc2C)C1<mask_1:4> | 5 | 3 | 4 | C[C@@ | 4 | COC[C@@]1(CO)CCCN(c2nc(C)ncc2C)C1 | COCC[C@@]1(CO)CCCN(c2nc(C)ncc2C)C1 | [C@@ |
<|startoftext|><L>COCC[C@@]1(CO)CCC<mask_1:3>N(c2nc(C)ncc2C)C1<mask_1:3> | 0 | 17 | 3 | 3 | COCC[C@@]1(CO)CCCOCCN(c2nc(C)ncc2C)C1 | COCC[C@@]1(CO)CCCN(c2nc(C)ncc2C)C1 | OCC |
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<|startoftext|><L>COCC[C@@]1(CO)CCCN(c2nc(C)nc<mask_1:2>)C1<mask_1:2> | 3 | 28 | 2 | c2C | 2 | COCC[C@@]1(CO)CCCN(c2nc(C)ncn2)C1 | COCC[C@@]1(CO)CCCN(c2nc(C)ncc2C)C1 | n2 |
<|startoftext|><L>COCC[C@@]1(CO)CCCN(c2nc(C)ncc2<mask_1:1>C1<mask_1:1> | 2 | 30 | 1 | C) | 1 | COCC[C@@]1(CO)CCCN(c2nc(C)ncc2)C1 | COCC[C@@]1(CO)CCCN(c2nc(C)ncc2C)C1 | ) |
<|startoftext|><L>COCC[C@@]1(C<mask_1:2>CN(c2nc(C)ncc2C)C1<mask_1:2> | 4 | 12 | 2 | O)CC | 2 | COCC[C@@]1(CO)CN(c2nc(C)ncc2C)C1 | COCC[C@@]1(CO)CCCN(c2nc(C)ncc2C)C1 | O) |
<|startoftext|><L>COCC[C@@]1(CO)CCCN<mask_1:5>c(C)ncc2C)C1<mask_1:5> | 4 | 18 | 5 | (c2n | 5 | COCC[C@@]1(CO)CCCN(Cc2nc(C)ncc2C)C1 | COCC[C@@]1(CO)CCCN(c2nc(C)ncc2C)C1 | (Cc2n |
<|startoftext|><L>CC<mask_1:1>Cc2c(sc3ncn4nc(Cn5cc([N+](=O)[O-])c(OC)n5)nc4c23)C1<mask_1:1> | 8 | 2 | 1 | [C@@H]1C | 1 | CC1Cc2c(sc3ncn4nc(Cn5cc([N+](=O)[O-])c(OC)n5)nc4c23)C1 | CC[C@@H]1CCc2c(sc3ncn4nc(Cn5cc([N+](=O)[O-])c(OC)n5)nc4c23)C1 | 1 |
<|startoftext|><L>CC[<mask_1:9>@@H]1CCc2c(sc3ncn4nc(Cn5cc([N+](=O)[O-])c(OC)n5)nc4c23)C1<mask_1:9> | 1 | 3 | 9 | C | 9 | CC[C@H](C)[C@@H]1CCc2c(sc3ncn4nc(Cn5cc([N+](=O)[O-])c(OC)n5)nc4c23)C1 | CC[C@@H]1CCc2c(sc3ncn4nc(Cn5cc([N+](=O)[O-])c(OC)n5)nc4c23)C1 | C@H](C)[C |
<|startoftext|><L>CC[C<mask_1:3>Cc2c(sc3ncn4nc(Cn5cc([N+](=O)[O-])c(OC)n5)nc4c23)C1<mask_1:3> | 6 | 4 | 3 | @@H]1C | 3 | CC[CH]1Cc2c(sc3ncn4nc(Cn5cc([N+](=O)[O-])c(OC)n5)nc4c23)C1 | CC[C@@H]1CCc2c(sc3ncn4nc(Cn5cc([N+](=O)[O-])c(OC)n5)nc4c23)C1 | H]1 |
<|startoftext|><L>CC[C@@H]1CCc2c(sc3ncn4nc(Cn5cc([N<mask_1:2>O)[O-])c(OC)n5)nc4c23)C1<mask_1:2> | 4 | 33 | 2 | +](= | 2 | CC[C@@H]1CCc2c(sc3ncn4nc(Cn5cc([N](O)[O-])c(OC)n5)nc4c23)C1 | CC[C@@H]1CCc2c(sc3ncn4nc(Cn5cc([N+](=O)[O-])c(OC)n5)nc4c23)C1 | ]( |
<|startoftext|><L>CC[C@@H]<mask_1:7>c3ncn4nc(Cn5cc([N+](=O)[O-])c(OC)n5)nc4c23)C1<mask_1:7> | 8 | 8 | 7 | 1CCc2c(s | 7 | CC[C@@H]1CCc2c(c3ncn4nc(Cn5cc([N+](=O)[O-])c(OC)n5)nc4c23)C1 | CC[C@@H]1CCc2c(sc3ncn4nc(Cn5cc([N+](=O)[O-])c(OC)n5)nc4c23)C1 | 1CCc2c( |
<|startoftext|><L>CC[C@@H]1CCc2c(sc3ncn4nc(Cn<mask_1:7>[N+](=O)[O-])c(OC)n5)nc4c23)C1<mask_1:7> | 4 | 27 | 7 | 5cc( | 7 | CC[C@@H]1CCc2c(sc3ncn4nc(Cn5cc(COC[N+](=O)[O-])c(OC)n5)nc4c23)C1 | CC[C@@H]1CCc2c(sc3ncn4nc(Cn5cc([N+](=O)[O-])c(OC)n5)nc4c23)C1 | 5cc(COC |
<|startoftext|><L>CC[C@@H]1CCc2c(sc3ncn4nc(Cn5cc([N+](=O)[O-])c(OC)n5)nc4c23)<mask_1:7>1<mask_1:7> | 1 | 59 | 7 | C | 7 | CC[C@@H]1CCc2c(sc3ncn4nc(Cn5cc([N+](=O)[O-])c(OC)n5)nc4c23)C(C)(C)1 | CC[C@@H]1CCc2c(sc3ncn4nc(Cn5cc([N+](=O)[O-])c(OC)n5)nc4c23)C1 | C(C)(C) |
<|startoftext|><L>CC[C@@H]1CCc2c(sc3ncn4nc(Cn5cc([N+](=O)[O-])<mask_1:9>c(OC)n5)nc4c23)C1<mask_1:9> | 0 | 44 | 9 | 9 | CC[C@@H]1CCc2c(sc3ncn4nc(Cn5cc([N+](=O)[O-])cc5-c5cccc(OC)n5)nc4c23)C1 | CC[C@@H]1CCc2c(sc3ncn4nc(Cn5cc([N+](=O)[O-])c(OC)n5)nc4c23)C1 | cc5-c5ccc |
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<|startoftext|><L>CC[C@@H]1CCc2c(sc3ncn4nc(Cn5cc([N+](=O)[O-])<mask_1:4>n5)nc4c23)C1<mask_1:4> | 5 | 44 | 4 | c(OC) | 4 | CC[C@@H]1CCc2c(sc3ncn4nc(Cn5cc([N+](=O)[O-])c(C)n5)nc4c23)C1 | CC[C@@H]1CCc2c(sc3ncn4nc(Cn5cc([N+](=O)[O-])c(OC)n5)nc4c23)C1 | c(C) |
<|startoftext|><L>CC[C@@H]<mask_1:5>CCc2c(sc3ncn4nc(Cn5cc([N+](=O)[O-])c(OC)n5)nc4c23)C1<mask_1:5> | 1 | 8 | 5 | 1 | 5 | CC[C@@H](C)N1CCc2c(sc3ncn4nc(Cn5cc([N+](=O)[O-])c(OC)n5)nc4c23)C1 | CC[C@@H]1CCc2c(sc3ncn4nc(Cn5cc([N+](=O)[O-])c(OC)n5)nc4c23)C1 | (C)N1 |
<|startoftext|><L>CC[C@H](OC(=O)c1<mask_1:3>C)cc1NC(=O)C1CCCC1)C(=O)Nc1cc(C)on1<mask_1:3> | 9 | 16 | 3 | cc(OC)c(O | 3 | CC[C@H](OC(=O)c1oc(C)cc1NC(=O)C1CCCC1)C(=O)Nc1cc(C)on1 | CC[C@H](OC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCCC1)C(=O)Nc1cc(C)on1 | oc( |
<|startoftext|><L>CC[C@H](OC(=O)<mask_1:8>(OC)cc1NC(=O)C1CCCC1)C(=O)Nc1cc(C)on1<mask_1:8> | 9 | 14 | 8 | c1cc(OC)c | 8 | CC[C@H](OC(=O)c1cc(C)c(OC)cc1NC(=O)C1CCCC1)C(=O)Nc1cc(C)on1 | CC[C@H](OC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCCC1)C(=O)Nc1cc(C)on1 | c1cc(C)c |
<|startoftext|><L>CC[C@H](OC(=O)c1cc(OC)c(<mask_1:7>)cc1NC(=O)C1CCCC1)C(=O)Nc1cc(C)on1<mask_1:7> | 2 | 24 | 7 | OC | 7 | CC[C@H](OC(=O)c1cc(OC)c(OC(C)=O)cc1NC(=O)C1CCCC1)C(=O)Nc1cc(C)on1 | CC[C@H](OC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCCC1)C(=O)Nc1cc(C)on1 | OC(C)=O |
<|startoftext|><L>CC[C@H](OC(=O)c1cc(OC)c(OC)c<mask_1:9>O)C1CCCC1)C(=O)Nc1cc(C)on1<mask_1:9> | 6 | 28 | 9 | c1NC(= | 9 | CC[C@H](OC(=O)c1cc(OC)c(OC)cc1[C@@H](O)C1CCCC1)C(=O)Nc1cc(C)on1 | CC[C@H](OC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCCC1)C(=O)Nc1cc(C)on1 | c1[C@@H]( |
<|startoftext|><L>C<mask_1:9>@H](OC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCCC1)C(=O)Nc1cc(C)on1<mask_1:9> | 3 | 1 | 9 | C[C | 9 | CCOC(=O)[C@H](OC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCCC1)C(=O)Nc1cc(C)on1 | CC[C@H](OC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCCC1)C(=O)Nc1cc(C)on1 | COC(=O)[C |
<|startoftext|><L>CC[C@H](OC(=O)c1cc(OC<mask_1:5>cc1NC(=O)C1CCCC1)C(=O)Nc1cc(C)on1<mask_1:5> | 6 | 21 | 5 | )c(OC) | 5 | CC[C@H](OC(=O)c1cc(OC)c(C)cc1NC(=O)C1CCCC1)C(=O)Nc1cc(C)on1 | CC[C@H](OC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCCC1)C(=O)Nc1cc(C)on1 | )c(C) |
<|startoftext|><L>CC[C@H](OC(=O)c1cc(OC)c(OC)cc1NC(<mask_1:8>1CCCC1)C(=O)Nc1cc(C)on1<mask_1:8> | 4 | 33 | 8 | =O)C | 8 | CC[C@H](OC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CCCC1)C(=O)Nc1cc(C)on1 | CC[C@H](OC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCCC1)C(=O)Nc1cc(C)on1 | =O)[C@H] |
<|startoftext|><L>CC[C@H](OC(=O)c1cc(OC)c(O<mask_1:6>cc1NC(=O)C1CCCC1)C(=O)Nc1cc(C)on1<mask_1:6> | 2 | 25 | 6 | C) | 6 | CC[C@H](OC(=O)c1cc(OC)c(OC(F)F)cc1NC(=O)C1CCCC1)C(=O)Nc1cc(C)on1 | CC[C@H](OC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCCC1)C(=O)Nc1cc(C)on1 | C(F)F) |
<|startoftext|><L>CC[C@H](OC(=O)c1cc(OC)c(OC)cc1NC(=<mask_1:9>1)C(=O)Nc1cc(C)on1<mask_1:9> | 8 | 34 | 9 | O)C1CCCC | 9 | CC[C@H](OC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccccc1)C(=O)Nc1cc(C)on1 | CC[C@H](OC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCCC1)C(=O)Nc1cc(C)on1 | O)c1ccccc |
<|startoftext|><L>CC[C@H](OC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCCC1)C(=O)<mask_1:4>(C)on1<mask_1:4> | 5 | 49 | 4 | Nc1cc | 4 | CC[C@H](OC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCCC1)C(=O)c1cc(C)on1 | CC[C@H](OC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCCC1)C(=O)Nc1cc(C)on1 | c1cc |
<|startoftext|><L>O=C(CCc1ccccc1Cl)NCc1nn(-c2ccccc2)c2c<mask_1:1>C2<mask_1:1> | 3 | 37 | 1 | 1CC | 1 | O=C(CCc1ccccc1Cl)NCc1nn(-c2ccccc2)c2c1C2 | O=C(CCc1ccccc1Cl)NCc1nn(-c2ccccc2)c2c1CCC2 | 1 |
<|startoftext|><L>O=C(CCc1cc<mask_1:5>Cl)NCc1nn(-c2ccccc2)c2c1CCC2<mask_1:5> | 4 | 10 | 5 | ccc1 | 5 | O=C(CCc1ccccc1CCl)NCc1nn(-c2ccccc2)c2c1CCC2 | O=C(CCc1ccccc1Cl)NCc1nn(-c2ccccc2)c2c1CCC2 | ccc1C |
<|startoftext|><L>O=C(C<mask_1:6>ccc1Cl)NCc1nn(-c2ccccc2)c2c1CCC2<mask_1:6> | 5 | 5 | 6 | Cc1cc | 6 | O=C(CCOc1ccccc1Cl)NCc1nn(-c2ccccc2)c2c1CCC2 | O=C(CCc1ccccc1Cl)NCc1nn(-c2ccccc2)c2c1CCC2 | COc1cc |
<|startoftext|><L>O=C(CCc1ccccc1Cl)<mask_1:1>NCc1nn(-c2ccccc2)c2c1CCC2<mask_1:1> | 0 | 17 | 1 | 1 | O=C(CCc1ccccc1Cl)NNCc1nn(-c2ccccc2)c2c1CCC2 | O=C(CCc1ccccc1Cl)NCc1nn(-c2ccccc2)c2c1CCC2 | N |
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<|startoftext|><L>O=C(<mask_1:5>1ccccc1Cl)NCc1nn(-c2ccccc2)c2c1CCC2<mask_1:5> | 3 | 4 | 5 | CCc | 5 | O=C(CCCOc1ccccc1Cl)NCc1nn(-c2ccccc2)c2c1CCC2 | O=C(CCc1ccccc1Cl)NCc1nn(-c2ccccc2)c2c1CCC2 | CCCOc |
<|startoftext|><L>O=C(CCc1ccccc1Cl)NCc1nn(-c2c<mask_1:2>c2)c2c1CCC2<mask_1:2> | 3 | 28 | 2 | ccc | 2 | O=C(CCc1ccccc1Cl)NCc1nn(-c2ccsc2)c2c1CCC2 | O=C(CCc1ccccc1Cl)NCc1nn(-c2ccccc2)c2c1CCC2 | cs |
<|startoftext|><L>O=C<mask_1:5>1ccccc1Cl)NCc1nn(-c2ccccc2)c2c1CCC2<mask_1:5> | 4 | 3 | 5 | (CCc | 5 | O=C(CSCc1ccccc1Cl)NCc1nn(-c2ccccc2)c2c1CCC2 | O=C(CCc1ccccc1Cl)NCc1nn(-c2ccccc2)c2c1CCC2 | (CSCc |
<|startoftext|><L>O=C(CCc1ccccc1Cl)NCc1nn(-c2c<mask_1:5>cc2)c2c1CCC2<mask_1:5> | 2 | 28 | 5 | cc | 5 | O=C(CCc1ccccc1Cl)NCc1nn(-c2ccc(F)cc2)c2c1CCC2 | O=C(CCc1ccccc1Cl)NCc1nn(-c2ccccc2)c2c1CCC2 | cc(F) |
<|startoftext|><L>O=C(CCc1ccccc1Cl)<mask_1:5>nn(-c2ccccc2)c2c1CCC2<mask_1:5> | 4 | 17 | 5 | NCc1 | 5 | O=C(CCc1ccccc1Cl)NCCc1nn(-c2ccccc2)c2c1CCC2 | O=C(CCc1ccccc1Cl)NCc1nn(-c2ccccc2)c2c1CCC2 | NCCc1 |
<|startoftext|><L>O=C(CCc1ccccc1Cl)NCc1nn(-c2ccccc2)c2<mask_1:3>C2<mask_1:3> | 4 | 36 | 3 | c1CC | 3 | O=C(CCc1ccccc1Cl)NCc1nn(-c2ccccc2)c2c1CC2 | O=C(CCc1ccccc1Cl)NCc1nn(-c2ccccc2)c2c1CCC2 | c1C |