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stringlengths 46
199
| first_mask_count
int64 0
16
| first_start_index
int64 0
132
| first_mask_gen_count
int64 1
16
| first_mask_tokens
stringlengths 0
16
| first_mask_gen_count_real
int64 0
18
| generated_smiles
stringlengths 9
173
| original_smiles
stringlengths 9
162
| generated_tokens
stringlengths 0
18
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<|startoftext|><L>Cc1c<mask_1:5>c(NC(=S)N[C@@H](C)c2ccc(F)cc2)cc1C<mask_1:5> | 1 | 4 | 5 | c | 5 | Cc1cc(Br)c(NC(=S)N[C@@H](C)c2ccc(F)cc2)cc1C | Cc1ccc(NC(=S)N[C@@H](C)c2ccc(F)cc2)cc1C | c(Br) |
<|startoftext|><L>Cc1ccc(NC(=S)N[C@@H](C)c2ccc(F)<mask_1:1>2)cc1C<mask_1:1> | 2 | 31 | 1 | cc | 2 | Cc1ccc(NC(=S)N[C@@H](C)c2ccc(F)cc2)cc1C | Cc1ccc(NC(=S)N[C@@H](C)c2ccc(F)cc2)cc1C | cc |
<|startoftext|><L>C<mask_1:4>1ccc(NC(=S)N[C@@H](C)c2ccc(F)cc2)cc1C<mask_1:4> | 1 | 1 | 4 | c | 4 | CCCOc1ccc(NC(=S)N[C@@H](C)c2ccc(F)cc2)cc1C | Cc1ccc(NC(=S)N[C@@H](C)c2ccc(F)cc2)cc1C | CCOc |
<|startoftext|><L><mask_1:4>ccc(NC(=S)N[C@@H](C)c2ccc(F)cc2)cc1C<mask_1:4> | 3 | 0 | 4 | Cc1 | 4 | COc1ccc(NC(=S)N[C@@H](C)c2ccc(F)cc2)cc1C | Cc1ccc(NC(=S)N[C@@H](C)c2ccc(F)cc2)cc1C | COc1 |
<|startoftext|><L>Cc1ccc(NC(=S)N[C@<mask_1:4>)c2ccc(F)cc2)cc1C<mask_1:4> | 5 | 17 | 4 | @H](C | 4 | Cc1ccc(NC(=S)N[C@H](C)c2ccc(F)cc2)cc1C | Cc1ccc(NC(=S)N[C@@H](C)c2ccc(F)cc2)cc1C | H](C |
<|startoftext|><L><mask_1:5>Cc1ccc(NC(=S)N[C@@H](C)c2ccc(F)cc2)cc1C<mask_1:5> | 0 | 0 | 5 | 5 | CC(C)Cc1ccc(NC(=S)N[C@@H](C)c2ccc(F)cc2)cc1C | Cc1ccc(NC(=S)N[C@@H](C)c2ccc(F)cc2)cc1C | CC(C) |
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<|startoftext|><L>Cc1ccc(NC(=S)N[C@@H](C)c2ccc(F)<mask_1:4>c2)cc1C<mask_1:4> | 1 | 31 | 4 | c | 4 | Cc1ccc(NC(=S)N[C@@H](C)c2ccc(F)c(F)c2)cc1C | Cc1ccc(NC(=S)N[C@@H](C)c2ccc(F)cc2)cc1C | c(F) |
<|startoftext|><L>Cc1ccc(NC(=S)N[C@@H](C)c2ccc(<mask_1:2>)cc2)cc1C<mask_1:2> | 1 | 29 | 2 | F | 2 | Cc1ccc(NC(=S)N[C@@H](C)c2ccc(Cl)cc2)cc1C | Cc1ccc(NC(=S)N[C@@H](C)c2ccc(F)cc2)cc1C | Cl |
<|startoftext|><L>Cc1ccc(NC(=S<mask_1:5>C@@H](C)c2ccc(F)cc2)cc1C<mask_1:5> | 3 | 12 | 5 | )N[ | 5 | Cc1ccc(NC(=S)NCC[C@@H](C)c2ccc(F)cc2)cc1C | Cc1ccc(NC(=S)N[C@@H](C)c2ccc(F)cc2)cc1C | )NCC[ |
<|startoftext|><L>Cc1ccc(NC(=S)N[C@@H](C)c2ccc(F)<mask_1:3>2)cc1C<mask_1:3> | 2 | 31 | 3 | cc | 2 | Cc1ccc(NC(=S)N[C@@H](C)c2ccc(F)cc2)cc1C | Cc1ccc(NC(=S)N[C@@H](C)c2ccc(F)cc2)cc1C | cc |
<|startoftext|><L>CCN(C[C@@H]1CCOC1)C(=O)N[<mask_1:5>C)Cn1ccnc1<mask_1:5> | 6 | 25 | 5 | C@@H]( | 5 | CCN(C[C@@H]1CCOC1)C(=O)N[C@H](C)Cn1ccnc1 | CCN(C[C@@H]1CCOC1)C(=O)N[C@@H](C)Cn1ccnc1 | C@H]( |
<|startoftext|><L>CCN(C[C@@H]1CCOC1)C(=O)N[C@@H]<mask_1:1>n1ccnc1<mask_1:1> | 4 | 30 | 1 | (C)C | 1 | CCN(C[C@@H]1CCOC1)C(=O)N[C@@H]Cn1ccnc1 | CCN(C[C@@H]1CCOC1)C(=O)N[C@@H](C)Cn1ccnc1 | C |
<|startoftext|><L>CCN(C[C@@H]1CCOC1)C(=O)N[<mask_1:6>@@H](C)Cn1ccnc1<mask_1:6> | 1 | 25 | 6 | C | 6 | CCN(C[C@@H]1CCOC1)C(=O)N[C@H][C@@H](C)Cn1ccnc1 | CCN(C[C@@H]1CCOC1)C(=O)N[C@@H](C)Cn1ccnc1 | C@H][C |
<|startoftext|><L>CCN(C[C@@H]<mask_1:6>OC1)C(=O)N[C@@H](C)Cn1ccnc1<mask_1:6> | 3 | 11 | 6 | 1CC | 6 | CCN(C[C@@H]1CC=CCOC1)C(=O)N[C@@H](C)Cn1ccnc1 | CCN(C[C@@H]1CCOC1)C(=O)N[C@@H](C)Cn1ccnc1 | 1CC=CC |
<|startoftext|><L>CCN(C[C@@H]1CCOC1)C(=O)<mask_1:5>C@@H](C)Cn1ccnc1<mask_1:5> | 2 | 23 | 5 | N[ | 5 | CCN(C[C@@H]1CCOC1)C(=O)N(C)[C@@H](C)Cn1ccnc1 | CCN(C[C@@H]1CCOC1)C(=O)N[C@@H](C)Cn1ccnc1 | N(C)[ |
<|startoftext|><L>CCN(C[C@@H]1CCOC1)C(=O)N[C@@H](C<mask_1:4>)Cn1ccnc1<mask_1:4> | 0 | 32 | 4 | 4 | CCN(C[C@@H]1CCOC1)C(=O)N[C@@H](C(C)C)Cn1ccnc1 | CCN(C[C@@H]1CCOC1)C(=O)N[C@@H](C)Cn1ccnc1 | (C)C |
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<|startoftext|><L>CCN(C[C@@H]1CCOC1)C(=O)N[C@@H](C)<mask_1:2>Cn1ccnc1<mask_1:2> | 0 | 33 | 2 | 2 | CCN(C[C@@H]1CCOC1)C(=O)N[C@@H](C)CCCn1ccnc1 | CCN(C[C@@H]1CCOC1)C(=O)N[C@@H](C)Cn1ccnc1 | CC |
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<|startoftext|><L>CCN(C[C@@H]1CCOC1)C(=O)<mask_1:4>](C)Cn1ccnc1<mask_1:4> | 6 | 23 | 4 | N[C@@H | 4 | CCN(C[C@@H]1CCOC1)C(=O)[C@H](C)Cn1ccnc1 | CCN(C[C@@H]1CCOC1)C(=O)N[C@@H](C)Cn1ccnc1 | [C@H |
<|startoftext|><L>C<mask_1:6>C[C@@H]1CCOC1)C(=O)N[C@@H](C)Cn1ccnc1<mask_1:6> | 3 | 1 | 6 | CN( | 6 | C[C@H](C[C@@H]1CCOC1)C(=O)N[C@@H](C)Cn1ccnc1 | CCN(C[C@@H]1CCOC1)C(=O)N[C@@H](C)Cn1ccnc1 | [C@H]( |
<|startoftext|><L>CCN(C[C@@H<mask_1:4>C1)C(=O)N[C@@H](C)Cn1ccnc1<mask_1:4> | 5 | 10 | 4 | ]1CCO | 4 | CCN(C[C@@H]1CCC1)C(=O)N[C@@H](C)Cn1ccnc1 | CCN(C[C@@H]1CCOC1)C(=O)N[C@@H](C)Cn1ccnc1 | ]1CC |
<|startoftext|><L><mask_1:2>c1c(Br)c(C(=O)NCc2ccccn2)nn1C<mask_1:2> | 1 | 0 | 2 | C | 2 | COc1c(Br)c(C(=O)NCc2ccccn2)nn1C | Cc1c(Br)c(C(=O)NCc2ccccn2)nn1C | CO |
<|startoftext|><L>Cc1c(Br)c(C(=O)NCc<mask_1:3>cn2)nn1C<mask_1:3> | 4 | 18 | 3 | 2ccc | 3 | Cc1c(Br)c(C(=O)NCc2cscn2)nn1C | Cc1c(Br)c(C(=O)NCc2ccccn2)nn1C | 2cs |
<|startoftext|><L>Cc1c(Br)<mask_1:4>C(=O)NCc2ccccn2)nn1C<mask_1:4> | 2 | 8 | 4 | c( | 4 | Cc1c(Br)c(SCC(=O)NCc2ccccn2)nn1C | Cc1c(Br)c(C(=O)NCc2ccccn2)nn1C | c(SC |
<|startoftext|><L>Cc1c(Br)c(C(=O)N<mask_1:2>cccn2)nn1C<mask_1:2> | 4 | 16 | 2 | Cc2c | 2 | Cc1c(Br)c(C(=O)Nn2cccn2)nn1C | Cc1c(Br)c(C(=O)NCc2ccccn2)nn1C | n2 |
<|startoftext|><L>Cc1c(Br)c(C(=<mask_1:2>c2ccccn2)nn1C<mask_1:2> | 4 | 13 | 2 | O)NC | 2 | Cc1c(Br)c(C(=O)c2ccccn2)nn1C | Cc1c(Br)c(C(=O)NCc2ccccn2)nn1C | O) |
<|startoftext|><L>Cc1c(Br)c(C(=O)<mask_1:4>c2ccccn2)nn1C<mask_1:4> | 2 | 15 | 4 | NC | 4 | Cc1c(Br)c(C(=O)N(C)c2ccccn2)nn1C | Cc1c(Br)c(C(=O)NCc2ccccn2)nn1C | N(C) |
<|startoftext|><L>Cc1c(Br)c(C<mask_1:4>O)NCc2ccccn2)nn1C<mask_1:4> | 2 | 11 | 4 | (= | 4 | Cc1c(Br)c(CCC(=O)NCc2ccccn2)nn1C | Cc1c(Br)c(C(=O)NCc2ccccn2)nn1C | CC(= |
<|startoftext|><L>Cc1c(Br)c(C(=O)NC<mask_1:2>2ccccn2)nn1C<mask_1:2> | 1 | 17 | 2 | c | 2 | Cc1c(Br)c(C(=O)NCCc2ccccn2)nn1C | Cc1c(Br)c(C(=O)NCc2ccccn2)nn1C | Cc |
<|startoftext|><L><mask_1:4>Cc1c(Br)c(C(=O)NCc2ccccn2)nn1C<mask_1:4> | 0 | 0 | 4 | 4 | CCCCCc1c(Br)c(C(=O)NCc2ccccn2)nn1C | Cc1c(Br)c(C(=O)NCc2ccccn2)nn1C | CCCC |
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<|startoftext|><L>Cc1<mask_1:3>Br)c(C(=O)NCc2ccccn2)nn1C<mask_1:3> | 2 | 3 | 3 | c( | 3 | Cc1c(BBr)c(C(=O)NCc2ccccn2)nn1C | Cc1c(Br)c(C(=O)NCc2ccccn2)nn1C | c(B |
<|startoftext|><L>O=C(Nc1ccc(C(=O)NC<mask_1:6>ccnc(N3CCCC3)c2)c(O)c1)c1ccc(Cl)c(Cl)c1<mask_1:6> | 2 | 18 | 6 | c2 | 6 | O=C(Nc1ccc(C(=O)NC(=O)c2ccnc(N3CCCC3)c2)c(O)c1)c1ccc(Cl)c(Cl)c1 | O=C(Nc1ccc(C(=O)NCc2ccnc(N3CCCC3)c2)c(O)c1)c1ccc(Cl)c(Cl)c1 | (=O)c2 |
<|startoftext|><L>O=C(Nc1ccc<mask_1:3>C(=O)NCc2ccnc(N3CCCC3)c2)c(O)c1)c1ccc(Cl)c(Cl)c1<mask_1:3> | 1 | 10 | 3 | ( | 3 | O=C(Nc1ccc(CNC(=O)NCc2ccnc(N3CCCC3)c2)c(O)c1)c1ccc(Cl)c(Cl)c1 | O=C(Nc1ccc(C(=O)NCc2ccnc(N3CCCC3)c2)c(O)c1)c1ccc(Cl)c(Cl)c1 | (CN |
<|startoftext|><L>O=C(Nc1ccc(C(=O)NCc2ccnc(N3CC<mask_1:5>c2)c(O)c1)c1ccc(Cl)c(Cl)c1<mask_1:5> | 4 | 29 | 5 | CC3) | 5 | O=C(Nc1ccc(C(=O)NCc2ccnc(N3CCCCC3)c2)c(O)c1)c1ccc(Cl)c(Cl)c1 | O=C(Nc1ccc(C(=O)NCc2ccnc(N3CCCC3)c2)c(O)c1)c1ccc(Cl)c(Cl)c1 | CCC3) |
<|startoftext|><L>O=C(Nc1ccc(C(=O)NCc2ccnc(N3CCC<mask_1:8>)c(O)c1)c1ccc(Cl)c(Cl)c1<mask_1:8> | 5 | 30 | 8 | C3)c2 | 8 | O=C(Nc1ccc(C(=O)NCc2ccnc(N3CCCC3=O)c2C)c(O)c1)c1ccc(Cl)c(Cl)c1 | O=C(Nc1ccc(C(=O)NCc2ccnc(N3CCCC3)c2)c(O)c1)c1ccc(Cl)c(Cl)c1 | C3=O)c2C |
<|startoftext|><L>O=C(Nc1ccc(C(=O)NCc2ccnc<mask_1:5>N3CCCC3)c2)c(O)c1)c1ccc(Cl)c(Cl)c1<mask_1:5> | 1 | 24 | 5 | ( | 5 | O=C(Nc1ccc(C(=O)NCc2ccnc(OCCCN3CCCC3)c2)c(O)c1)c1ccc(Cl)c(Cl)c1 | O=C(Nc1ccc(C(=O)NCc2ccnc(N3CCCC3)c2)c(O)c1)c1ccc(Cl)c(Cl)c1 | (OCCC |
<|startoftext|><L>O=C(Nc1ccc(C(=O)NCc2ccnc(N3CCCC3)c2)c(O)c1)c1ccc(Cl)<mask_1:7>)c1<mask_1:7> | 4 | 52 | 7 | c(Cl | 7 | O=C(Nc1ccc(C(=O)NCc2ccnc(N3CCCC3)c2)c(O)c1)c1ccc(Cl)c(C(F)F)c1 | O=C(Nc1ccc(C(=O)NCc2ccnc(N3CCCC3)c2)c(O)c1)c1ccc(Cl)c(Cl)c1 | c(C(F)F |
<|startoftext|><L>O=C(Nc1ccc(C(=O)NCc2ccnc(N3CCCC3)c2)c(O)c1)c1<mask_1:8>c(Cl)c(Cl)c1<mask_1:8> | 2 | 45 | 8 | cc | 9 | O=C(Nc1ccc(C(=O)NCc2ccnc(N3CCCC3)c2)c(O)c1)c1cc(C(F)F)c(Cl)c(Cl)c1 | O=C(Nc1ccc(C(=O)NCc2ccnc(N3CCCC3)c2)c(O)c1)c1ccc(Cl)c(Cl)c1 | cc(C(F)F) |
<|startoftext|><L>O=C(Nc1ccc(C(=O)NCc2ccnc(N3CCCC3)c<mask_1:7>)c1ccc(Cl)c(Cl)c1<mask_1:7> | 8 | 34 | 7 | 2)c(O)c1 | 7 | O=C(Nc1ccc(C(=O)NCc2ccnc(N3CCCC3)c2)cc1Cl)c1ccc(Cl)c(Cl)c1 | O=C(Nc1ccc(C(=O)NCc2ccnc(N3CCCC3)c2)c(O)c1)c1ccc(Cl)c(Cl)c1 | 2)cc1Cl |
<|startoftext|><L>O=C(Nc1ccc(C(=<mask_1:8>Cc2ccnc(N3CCCC3)c2)c(O)c1)c1ccc(Cl)c(Cl)c1<mask_1:8> | 3 | 14 | 8 | O)N | 8 | O=C(Nc1ccc(C(=O)N(CCO)Cc2ccnc(N3CCCC3)c2)c(O)c1)c1ccc(Cl)c(Cl)c1 | O=C(Nc1ccc(C(=O)NCc2ccnc(N3CCCC3)c2)c(O)c1)c1ccc(Cl)c(Cl)c1 | O)N(CCO) |
<|startoftext|><L>O=C<mask_1:7>cc(C(=O)NCc2ccnc(N3CCCC3)c2)c(O)c1)c1ccc(Cl)c(Cl)c1<mask_1:7> | 5 | 3 | 7 | (Nc1c | 7 | O=C(NCCc1ccc(C(=O)NCc2ccnc(N3CCCC3)c2)c(O)c1)c1ccc(Cl)c(Cl)c1 | O=C(Nc1ccc(C(=O)NCc2ccnc(N3CCCC3)c2)c(O)c1)c1ccc(Cl)c(Cl)c1 | (NCCc1c |
<|startoftext|><L>Cc1cccc2<mask_1:3>C(=O)[C@H]3C[C@H]3C(=O)O)c[nH]c12<mask_1:3> | 5 | 8 | 3 | c(CCN | 3 | Cc1cccc2c(NC(=O)[C@H]3C[C@H]3C(=O)O)c[nH]c12 | Cc1cccc2c(CCNC(=O)[C@H]3C[C@H]3C(=O)O)c[nH]c12 | c(N |
<|startoftext|><L>Cc1cccc2c(<mask_1:6>NC(=O)[C@H]3C[C@H]3C(=O)O)c[nH]c12<mask_1:6> | 2 | 10 | 6 | CC | 6 | Cc1cccc2c(CC(=O)NC(=O)[C@H]3C[C@H]3C(=O)O)c[nH]c12 | Cc1cccc2c(CCNC(=O)[C@H]3C[C@H]3C(=O)O)c[nH]c12 | CC(=O) |
<|startoftext|><L>Cc1cccc2c(CCNC(=<mask_1:5>C@H]3C[C@H]3C(=O)O)c[nH]c12<mask_1:5> | 3 | 16 | 5 | O)[ | 5 | Cc1cccc2c(CCNC(=O)NC[C@H]3C[C@H]3C(=O)O)c[nH]c12 | Cc1cccc2c(CCNC(=O)[C@H]3C[C@H]3C(=O)O)c[nH]c12 | O)NC[ |
<|startoftext|><L>Cc1cccc2c(CCNC(=O)[C@H]3C[C@H]3C(=O)O)c<mask_1:2>]c12<mask_1:2> | 3 | 39 | 2 | [nH | 3 | Cc1cccc2c(CCNC(=O)[C@H]3C[C@H]3C(=O)O)c[nH]c12 | Cc1cccc2c(CCNC(=O)[C@H]3C[C@H]3C(=O)O)c[nH]c12 | [nH |
<|startoftext|><L>Cc1cccc2c(CC<mask_1:5>=O)[C@H]3C[C@H]3C(=O)O)c[nH]c12<mask_1:5> | 3 | 12 | 5 | NC( | 5 | Cc1cccc2c(CCCCNC(=O)[C@H]3C[C@H]3C(=O)O)c[nH]c12 | Cc1cccc2c(CCNC(=O)[C@H]3C[C@H]3C(=O)O)c[nH]c12 | CCNC( |
<|startoftext|><L>Cc1cccc2c(CCNC(=O)[C@H]3C[C@H]3<mask_1:5>O)O)c[nH]c12<mask_1:5> | 3 | 31 | 5 | C(= | 5 | Cc1cccc2c(CCNC(=O)[C@H]3C[C@H]3CCC(=O)O)c[nH]c12 | Cc1cccc2c(CCNC(=O)[C@H]3C[C@H]3C(=O)O)c[nH]c12 | CCC(= |
<|startoftext|><L>Cc1cccc2c(CCNC(=O)[C@H]3C[C@H]3C(=O)O)c<mask_1:3>[nH]c12<mask_1:3> | 0 | 39 | 3 | 3 | Cc1cccc2c(CCNC(=O)[C@H]3C[C@H]3C(=O)O)c(C)[nH]c12 | Cc1cccc2c(CCNC(=O)[C@H]3C[C@H]3C(=O)O)c[nH]c12 | (C) |
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<|startoftext|><L>Cc1cccc2c(CCNC(=O)<mask_1:4>C[C@H]3C(=O)O)c[nH]c12<mask_1:4> | 6 | 18 | 4 | [C@H]3 | 4 | Cc1cccc2c(CCNC(=O)N3CCC[C@H]3C(=O)O)c[nH]c12 | Cc1cccc2c(CCNC(=O)[C@H]3C[C@H]3C(=O)O)c[nH]c12 | N3CC |
<|startoftext|><L>Cc1cccc2c(CC<mask_1:2>NC(=O)[C@H]3C[C@H]3C(=O)O)c[nH]c12<mask_1:2> | 0 | 12 | 2 | 2 | Cc1cccc2c(CCCCNC(=O)[C@H]3C[C@H]3C(=O)O)c[nH]c12 | Cc1cccc2c(CCNC(=O)[C@H]3C[C@H]3C(=O)O)c[nH]c12 | CC |
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<|startoftext|><L>Cc1cccc2c(CCNC(=O)[C@H]3C[C@H]3C(=O)<mask_1:3>]c12<mask_1:3> | 6 | 36 | 3 | O)c[nH | 3 | Cc1cccc2c(CCNC(=O)[C@H]3C[C@H]3C(=O))[n]c12 | Cc1cccc2c(CCNC(=O)[C@H]3C[C@H]3C(=O)O)c[nH]c12 | )[n |
<|startoftext|><L>N#Cc1cc([N+](=O)[O-])ccc1NC<mask_1:3>1CCN(Cc2ccccc2)CC1<mask_1:3> | 2 | 27 | 3 | CN | 3 | N#Cc1cc([N+](=O)[O-])ccc1NCCCN1CCN(Cc2ccccc2)CC1 | N#Cc1cc([N+](=O)[O-])ccc1NCCN1CCN(Cc2ccccc2)CC1 | CCN |
<|startoftext|><L>N#Cc1c<mask_1:6>N+](=O)[O-])ccc1NCCN1CCN(Cc2ccccc2)CC1<mask_1:6> | 3 | 6 | 6 | c([ | 6 | N#Cc1c(N)c([N+](=O)[O-])ccc1NCCN1CCN(Cc2ccccc2)CC1 | N#Cc1cc([N+](=O)[O-])ccc1NCCN1CCN(Cc2ccccc2)CC1 | (N)c([ |
<|startoftext|><L>N#Cc1cc([N+](=O)[O-])c<mask_1:5>N1CCN(Cc2ccccc2)CC1<mask_1:5> | 6 | 22 | 5 | cc1NCC | 5 | N#Cc1cc([N+](=O)[O-])ccc1NCN1CCN(Cc2ccccc2)CC1 | N#Cc1cc([N+](=O)[O-])ccc1NCCN1CCN(Cc2ccccc2)CC1 | cc1NC |
<|startoftext|><L>N#<mask_1:6>c1cc([N+](=O)[O-])ccc1NCCN1CCN(Cc2ccccc2)CC1<mask_1:6> | 1 | 2 | 6 | C | 6 | N#C/C=C/c1cc([N+](=O)[O-])ccc1NCCN1CCN(Cc2ccccc2)CC1 | N#Cc1cc([N+](=O)[O-])ccc1NCCN1CCN(Cc2ccccc2)CC1 | C/C=C/ |
<|startoftext|><L>N#Cc1cc([N<mask_1:2>](=O)[O-])ccc1NCCN1CCN(Cc2ccccc2)CC1<mask_1:2> | 1 | 10 | 2 | + | 1 | N#Cc1cc([N+](=O)[O-])ccc1NCCN1CCN(Cc2ccccc2)CC1 | N#Cc1cc([N+](=O)[O-])ccc1NCCN1CCN(Cc2ccccc2)CC1 | + |
<|startoftext|><L>N#Cc1cc([N+](=O)[O-])<mask_1:7>NCCN1CCN(Cc2ccccc2)CC1<mask_1:7> | 4 | 21 | 7 | ccc1 | 7 | N#Cc1cc([N+](=O)[O-])ccc1NCCNCCN1CCN(Cc2ccccc2)CC1 | N#Cc1cc([N+](=O)[O-])ccc1NCCN1CCN(Cc2ccccc2)CC1 | ccc1NCC |
<|startoftext|><L>N#Cc1cc([N+](=O)[O-])<mask_1:3>NCCN1CCN(Cc2ccccc2)CC1<mask_1:3> | 4 | 21 | 3 | ccc1 | 3 | N#Cc1cc([N+](=O)[O-])sc1NCCN1CCN(Cc2ccccc2)CC1 | N#Cc1cc([N+](=O)[O-])ccc1NCCN1CCN(Cc2ccccc2)CC1 | sc1 |
<|startoftext|><L>N#Cc1cc([N+](=O)[O-])ccc1NCCN1CCN(Cc2c<mask_1:7>c2)CC1<mask_1:7> | 3 | 38 | 7 | ccc | 7 | N#Cc1cc([N+](=O)[O-])ccc1NCCN1CCN(Cc2ccc(Cl)cc2)CC1 | N#Cc1cc([N+](=O)[O-])ccc1NCCN1CCN(Cc2ccccc2)CC1 | cc(Cl)c |
<|startoftext|><L>N#<mask_1:3>c1cc([N+](=O)[O-])ccc1NCCN1CCN(Cc2ccccc2)CC1<mask_1:3> | 1 | 2 | 3 | C | 3 | N#CCOc1cc([N+](=O)[O-])ccc1NCCN1CCN(Cc2ccccc2)CC1 | N#Cc1cc([N+](=O)[O-])ccc1NCCN1CCN(Cc2ccccc2)CC1 | CCO |
<|startoftext|><L>N#Cc1<mask_1:5>[N+](=O)[O-])ccc1NCCN1CCN(Cc2ccccc2)CC1<mask_1:5> | 3 | 5 | 5 | cc( | 5 | N#Cc1cc(OC[N+](=O)[O-])ccc1NCCN1CCN(Cc2ccccc2)CC1 | N#Cc1cc([N+](=O)[O-])ccc1NCCN1CCN(Cc2ccccc2)CC1 | cc(OC |
<|startoftext|><L>O=C(c1coc(CC2CC2)n<mask_1:3>N1CCC[C@H]1Cn1ccnn1<mask_1:3> | 2 | 18 | 3 | 1) | 3 | O=C(c1coc(CC2CC2)n1)NN1CCC[C@H]1Cn1ccnn1 | O=C(c1coc(CC2CC2)n1)N1CCC[C@H]1Cn1ccnn1 | 1)N |
<|startoftext|><L>O=C(c1c<mask_1:5>C2CC2)n1)N1CCC[C@H]1Cn1ccnn1<mask_1:5> | 4 | 7 | 5 | oc(C | 5 | O=C(c1cccc(OC2CC2)n1)N1CCC[C@H]1Cn1ccnn1 | O=C(c1coc(CC2CC2)n1)N1CCC[C@H]1Cn1ccnn1 | ccc(O |
<|startoftext|><L><mask_1:1>C(c1coc(CC2CC2)n1)N1CCC[C@H]1Cn1ccnn1<mask_1:1> | 2 | 0 | 1 | O= | 1 | CC(c1coc(CC2CC2)n1)N1CCC[C@H]1Cn1ccnn1 | O=C(c1coc(CC2CC2)n1)N1CCC[C@H]1Cn1ccnn1 | C |
<|startoftext|><L>O=C(c1coc(CC2CC<mask_1:2>2)n1)N1CCC[C@H]1Cn1ccnn1<mask_1:2> | 0 | 15 | 2 | 2 | O=C(c1coc(CC2CCCC2)n1)N1CCC[C@H]1Cn1ccnn1 | O=C(c1coc(CC2CC2)n1)N1CCC[C@H]1Cn1ccnn1 | CC |
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<|startoftext|><L>O=C(c1coc(CC2CC2)n1)N1CC<mask_1:4>[C@H]1Cn1ccnn1<mask_1:4> | 1 | 24 | 4 | C | 4 | O=C(c1coc(CC2CC2)n1)N1CCCCCC[C@H]1Cn1ccnn1 | O=C(c1coc(CC2CC2)n1)N1CCC[C@H]1Cn1ccnn1 | CCCC |
<|startoftext|><L>O=C(c1coc(CC2CC2)n1)<mask_1:4>[C@H]1Cn1ccnn1<mask_1:4> | 5 | 20 | 4 | N1CCC | 4 | O=C(c1coc(CC2CC2)n1)N1CC[C@H]1Cn1ccnn1 | O=C(c1coc(CC2CC2)n1)N1CCC[C@H]1Cn1ccnn1 | N1CC |
<|startoftext|><L>O=C(c1coc(CC2CC2)n1)<mask_1:2>N1CCC[C@H]1Cn1ccnn1<mask_1:2> | 0 | 20 | 2 | 2 | O=C(c1coc(CC2CC2)n1)NCN1CCC[C@H]1Cn1ccnn1 | O=C(c1coc(CC2CC2)n1)N1CCC[C@H]1Cn1ccnn1 | NC |
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<|startoftext|><L>O=C(c1coc(CC2CC2)n1)<mask_1:5>CCC[C@H]1Cn1ccnn1<mask_1:5> | 2 | 20 | 5 | N1 | 5 | O=C(c1coc(CC2CC2)n1)N1CCCCCC[C@H]1Cn1ccnn1 | O=C(c1coc(CC2CC2)n1)N1CCC[C@H]1Cn1ccnn1 | N1CCC |
<|startoftext|><L>O=C(c1coc(CC2CC2)n1)<mask_1:4>CC[C@H]1Cn1ccnn1<mask_1:4> | 3 | 20 | 4 | N1C | 4 | O=C(c1coc(CC2CC2)n1)N1CCCC[C@H]1Cn1ccnn1 | O=C(c1coc(CC2CC2)n1)N1CCC[C@H]1Cn1ccnn1 | N1CC |
<|startoftext|><L>O=C(c1coc(CC2CC2)n1)N1CCC[C@H<mask_1:5>Cn1ccnn1<mask_1:5> | 2 | 29 | 5 | ]1 | 5 | O=C(c1coc(CC2CC2)n1)N1CCC[C@H]1COCCn1ccnn1 | O=C(c1coc(CC2CC2)n1)N1CCC[C@H]1Cn1ccnn1 | ]1COC |
<|startoftext|><L>O=C(Nc1cn<mask_1:2>c1)c1cnc2ccccc2n1<mask_1:2> | 1 | 9 | 2 | o | 2 | O=C(Nc1cncnc1)c1cnc2ccccc2n1 | O=C(Nc1cnoc1)c1cnc2ccccc2n1 | cn |
<|startoftext|><L>O=C(Nc1cnoc<mask_1:2>)c1cnc2ccccc2n1<mask_1:2> | 1 | 11 | 2 | 1 | 2 | O=C(Nc1cnoc1S)c1cnc2ccccc2n1 | O=C(Nc1cnoc1)c1cnc2ccccc2n1 | 1S |
<|startoftext|><L>O=C(Nc1cnoc1)c1cn<mask_1:1>ccccc2n1<mask_1:1> | 2 | 17 | 1 | c2 | 1 | O=C(Nc1cnoc1)c1cn2ccccc2n1 | O=C(Nc1cnoc1)c1cnc2ccccc2n1 | 2 |
<|startoftext|><L>O=C(Nc1cnoc1<mask_1:2>c1cnc2ccccc2n1<mask_1:2> | 1 | 12 | 2 | ) | 2 | O=C(Nc1cnoc1)Nc1cnc2ccccc2n1 | O=C(Nc1cnoc1)c1cnc2ccccc2n1 | )N |
<|startoftext|><L>O=C(Nc1cnoc1)c1<mask_1:4>c2ccccc2n1<mask_1:4> | 2 | 15 | 4 | cn | 4 | O=C(Nc1cnoc1)c1[nH]c2ccccc2n1 | O=C(Nc1cnoc1)c1cnc2ccccc2n1 | [nH] |
<|startoftext|><L>O=<mask_1:3>(Nc1cnoc1)c1cnc2ccccc2n1<mask_1:3> | 1 | 2 | 3 | C | 3 | O=C=C(Nc1cnoc1)c1cnc2ccccc2n1 | O=C(Nc1cnoc1)c1cnc2ccccc2n1 | C=C |
<|startoftext|><L>O=C(Nc1cnoc1)c1cnc2ccc<mask_1:1>2n1<mask_1:1> | 2 | 22 | 1 | cc | 1 | O=C(Nc1cnoc1)c1cnc2cccn2n1 | O=C(Nc1cnoc1)c1cnc2ccccc2n1 | n |
<|startoftext|><L>O=C(<mask_1:3>noc1)c1cnc2ccccc2n1<mask_1:3> | 4 | 4 | 3 | Nc1c | 3 | O=C(c1cnoc1)c1cnc2ccccc2n1 | O=C(Nc1cnoc1)c1cnc2ccccc2n1 | c1c |
<|startoftext|><L>O=C(Nc1c<mask_1:3>c1)c1cnc2ccccc2n1<mask_1:3> | 2 | 8 | 3 | no | 3 | O=C(Nc1ccccc1)c1cnc2ccccc2n1 | O=C(Nc1cnoc1)c1cnc2ccccc2n1 | ccc |
<|startoftext|><L>O=C(N<mask_1:4>noc1)c1cnc2ccccc2n1<mask_1:4> | 3 | 5 | 4 | c1c | 4 | O=C(NCc1cnoc1)c1cnc2ccccc2n1 | O=C(Nc1cnoc1)c1cnc2ccccc2n1 | Cc1c |
<|startoftext|><L>CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1cc<mask_1:2>ccc1C(=O)N1CCCC1<mask_1:2> | 0 | 33 | 2 | 2 | CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccccc1C(=O)N1CCCC1 | CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C(=O)N1CCCC1 | cc |
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<|startoftext|><L>CC[C@@H](Oc1ccc(OC)cc1)C(=O)<mask_1:6>ccc1C(=O)N1CCCC1<mask_1:6> | 5 | 28 | 6 | Nc1cc | 6 | CC[C@@H](Oc1ccc(OC)cc1)C(=O)NCc1ccccc1C(=O)N1CCCC1 | CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C(=O)N1CCCC1 | NCc1cc |
<|startoftext|><L>CC[C@@H](Oc1ccc(OC)cc1)C(=<mask_1:6>c1ccccc1C(=O)N1CCCC1<mask_1:6> | 3 | 26 | 6 | O)N | 6 | CC[C@@H](Oc1ccc(OC)cc1)C(=O)NCCOc1ccccc1C(=O)N1CCCC1 | CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C(=O)N1CCCC1 | O)NCCO |
<|startoftext|><L>CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C(=O<mask_1:6>CC1<mask_1:6> | 5 | 41 | 6 | )N1CC | 6 | CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C(=O)N1CCCCC1 | CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C(=O)N1CCCC1 | )N1CCC |
<|startoftext|><L>CC[C@@H](Oc1cc<mask_1:6>)cc1)C(=O)Nc1ccccc1C(=O)N1CCCC1<mask_1:6> | 4 | 14 | 6 | c(OC | 6 | CC[C@@H](Oc1ccc(CC#N)cc1)C(=O)Nc1ccccc1C(=O)N1CCCC1 | CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C(=O)N1CCCC1 | c(CC#N |
<|startoftext|><L>CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C(=O)N1CCCC<mask_1:1>1<mask_1:1> | 0 | 48 | 1 | 1 | CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C(=O)N1CCCCC1 | CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C(=O)N1CCCC1 | C |
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<|startoftext|><L>CC[C@@H<mask_1:7>(Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C(=O)N1CCCC1<mask_1:7> | 1 | 7 | 7 | ] | 7 | CC[C@@H](C#N)C(Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C(=O)N1CCCC1 | CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C(=O)N1CCCC1 | ](C#N)C |
<|startoftext|><L>CC[C@@H](<mask_1:2>(OC)cc1)C(=O)Nc1ccccc1C(=O)N1CCCC1<mask_1:2> | 6 | 9 | 2 | Oc1ccc | 2 | CC[C@@H](c1(OC)cc1)C(=O)Nc1ccccc1C(=O)N1CCCC1 | CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C(=O)N1CCCC1 | c1 |
<|startoftext|><L>CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C(=O)N<mask_1:4>1CCCC1<mask_1:4> | 0 | 43 | 4 | 4 | CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C(=O)NCCCN1CCCC1 | CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C(=O)N1CCCC1 | CCCN |
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<|startoftext|><L>CC[C@@H](Oc1ccc(OC)cc1)C<mask_1:3>1ccccc1C(=O)N1CCCC1<mask_1:3> | 6 | 24 | 3 | (=O)Nc | 3 | CC[C@@H](Oc1ccc(OC)cc1)CSCc1ccccc1C(=O)N1CCCC1 | CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C(=O)N1CCCC1 | SCc |
<|startoftext|><L>CN(C(=O)c1ccccn1)<mask_1:2>N(c2ccccn2)CC1<mask_1:2> | 4 | 17 | 2 | C1CC | 2 | CN(C(=O)c1ccccn1)C1N(c2ccccn2)CC1 | CN(C(=O)c1ccccn1)C1CCN(c2ccccn2)CC1 | C1 |
<|startoftext|><L>CN(C(=O)c1ccccn1)C1CCN(c2cc<mask_1:4>cn2)CC1<mask_1:4> | 1 | 27 | 4 | c | 4 | CN(C(=O)c1ccccn1)C1CCN(c2ccc(F)cn2)CC1 | CN(C(=O)c1ccccn1)C1CCN(c2ccccn2)CC1 | c(F) |
<|startoftext|><L>CN(C(=O)c1ccccn1)C1C<mask_1:2>c2ccccn2)CC1<mask_1:2> | 3 | 20 | 2 | CN( | 2 | CN(C(=O)c1ccccn1)C1CN(c2ccccn2)CC1 | CN(C(=O)c1ccccn1)C1CCN(c2ccccn2)CC1 | N( |
<|startoftext|><L>CN(C(=O)c1ccccn1)C1CCN(c2ccccn2<mask_1:2>1<mask_1:2> | 3 | 31 | 2 | )CC | 2 | CN(C(=O)c1ccccn1)C1CCN(c2ccccn2)C1 | CN(C(=O)c1ccccn1)C1CCN(c2ccccn2)CC1 | )C |
<|startoftext|><L>CN(C(=O)c1ccccn1)C1CCN(c2c<mask_1:4>ccn2)CC1<mask_1:4> | 1 | 26 | 4 | c | 4 | CN(C(=O)c1ccccn1)C1CCN(c2cc(F)ccn2)CC1 | CN(C(=O)c1ccccn1)C1CCN(c2ccccn2)CC1 | c(F) |
<|startoftext|><L>CN(C(=O)c1ccccn1)<mask_1:3>C1CCN(c2ccccn2)CC1<mask_1:3> | 0 | 17 | 3 | 3 | CN(C(=O)c1ccccn1)CCCC1CCN(c2ccccn2)CC1 | CN(C(=O)c1ccccn1)C1CCN(c2ccccn2)CC1 | CCC |
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<|startoftext|><L><mask_1:4>N(C(=O)c1ccccn1)C1CCN(c2ccccn2)CC1<mask_1:4> | 1 | 0 | 4 | C | 4 | COCCN(C(=O)c1ccccn1)C1CCN(c2ccccn2)CC1 | CN(C(=O)c1ccccn1)C1CCN(c2ccccn2)CC1 | COCC |
<|startoftext|><L>CN(C(=O)c1ccccn1)C1CCN(c2ccc<mask_1:5>n2)CC1<mask_1:5> | 1 | 28 | 5 | c | 5 | CN(C(=O)c1ccccn1)C1CCN(c2cccc(Cl)n2)CC1 | CN(C(=O)c1ccccn1)C1CCN(c2ccccn2)CC1 | c(Cl) |
<|startoftext|><L>CN(C(=O)c1ccccn1<mask_1:5>1CCN(c2ccccn2)CC1<mask_1:5> | 2 | 16 | 5 | )C | 5 | CN(C(=O)c1ccccn1)[C@]1CCN(c2ccccn2)CC1 | CN(C(=O)c1ccccn1)C1CCN(c2ccccn2)CC1 | )[C@] |
<|startoftext|><L>CN(C(=O)c1ccccn1)C1CCN(c2<mask_1:4>2)CC1<mask_1:4> | 5 | 25 | 4 | ccccn | 4 | CN(C(=O)c1ccccn1)C1CCN(c2nccs2)CC1 | CN(C(=O)c1ccccn1)C1CCN(c2ccccn2)CC1 | nccs |