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stringlengths 49
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| first_mask_count
int64 0
16
| first_start_index
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224
| first_mask_gen_count
int64 1
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stringlengths 0
16
| first_mask_gen_count_real
int64 0
18
| generated_smiles
stringlengths 12
256
| original_smiles
stringlengths 12
246
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stringlengths 0
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<|startoftext|><L>C[C@@H](<mask_1:4>c1ccccc1B1OC(C)(C)C(C)(C)O1<mask_1:4> | 2 | 8 | 4 | N) | 4 | C[C@@H](N)CCc1ccccc1B1OC(C)(C)C(C)(C)O1 | C[C@@H](N)c1ccccc1B1OC(C)(C)C(C)(C)O1 | N)CC |
<|startoftext|><L>C[C@@H](N)c1ccccc1<mask_1:2>C(C)(C)C(C)(C)O1<mask_1:2> | 3 | 18 | 2 | B1O | 2 | C[C@@H](N)c1ccccc1B1C(C)(C)C(C)(C)O1 | C[C@@H](N)c1ccccc1B1OC(C)(C)C(C)(C)O1 | B1 |
<|startoftext|><L>C[C@@H](N<mask_1:3>1ccccc1B1OC(C)(C)C(C)(C)O1<mask_1:3> | 2 | 9 | 3 | )c | 3 | C[C@@H](N)Cc1ccccc1B1OC(C)(C)C(C)(C)O1 | C[C@@H](N)c1ccccc1B1OC(C)(C)C(C)(C)O1 | )Cc |
<|startoftext|><L>C[C@@H](N)<mask_1:4>cc1B1OC(C)(C)C(C)(C)O1<mask_1:4> | 5 | 10 | 4 | c1ccc | 4 | C[C@@H](N)c1sccc1B1OC(C)(C)C(C)(C)O1 | C[C@@H](N)c1ccccc1B1OC(C)(C)C(C)(C)O1 | c1sc |
<|startoftext|><L>C[C@@H](N)c1ccc<mask_1:3>cc1B1OC(C)(C)C(C)(C)O1<mask_1:3> | 0 | 15 | 3 | 3 | C[C@@H](N)c1ccc(O)cc1B1OC(C)(C)C(C)(C)O1 | C[C@@H](N)c1ccccc1B1OC(C)(C)C(C)(C)O1 | (O) |
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<|startoftext|><L>C[C@@H](N)c1ccccc1B1OC(C)(C<mask_1:3>)(C)O1<mask_1:3> | 4 | 27 | 3 | )C(C | 4 | C[C@@H](N)c1ccccc1B1OC(C)(C)C(C)(C)O1 | C[C@@H](N)c1ccccc1B1OC(C)(C)C(C)(C)O1 | )C(C |
<|startoftext|><L>C[C@@<mask_1:2>c1ccccc1B1OC(C)(C)C(C)(C)O1<mask_1:2> | 5 | 5 | 2 | H](N) | 2 | C[C@@H]c1ccccc1B1OC(C)(C)C(C)(C)O1 | C[C@@H](N)c1ccccc1B1OC(C)(C)C(C)(C)O1 | H] |
<|startoftext|><L>C<mask_1:3>[C@@H](N)c1ccccc1B1OC(C)(C)C(C)(C)O1<mask_1:3> | 0 | 1 | 3 | 3 | C#CC[C@@H](N)c1ccccc1B1OC(C)(C)C(C)(C)O1 | C[C@@H](N)c1ccccc1B1OC(C)(C)C(C)(C)O1 | #CC |
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<|startoftext|><L>C<mask_1:4>](N)c1ccccc1B1OC(C)(C)C(C)(C)O1<mask_1:4> | 5 | 1 | 4 | [C@@H | 4 | C[C@H](N)c1ccccc1B1OC(C)(C)C(C)(C)O1 | C[C@@H](N)c1ccccc1B1OC(C)(C)C(C)(C)O1 | [C@H |
<|startoftext|><L>C[<mask_1:2>H](N)c1ccccc1B1OC(C)(C)C(C)(C)O1<mask_1:2> | 3 | 2 | 2 | C@@ | 2 | C[C@H](N)c1ccccc1B1OC(C)(C)C(C)(C)O1 | C[C@@H](N)c1ccccc1B1OC(C)(C)C(C)(C)O1 | C@ |
<|startoftext|><L>Cc1nnc(CN2CCCN(C(=O)[C@H]3<mask_1:3>COC3)CC2)o1<mask_1:3> | 1 | 26 | 3 | C | 3 | Cc1nnc(CN2CCCN(C(=O)[C@H]3CCCCOC3)CC2)o1 | Cc1nnc(CN2CCCN(C(=O)[C@H]3CCOC3)CC2)o1 | CCC |
<|startoftext|><L>Cc1nnc(CN2CCCN(C(=O)[C@H]3CCOC3<mask_1:5>)o1<mask_1:5> | 4 | 31 | 5 | )CC2 | 5 | Cc1nnc(CN2CCCN(C(=O)[C@H]3CCOC3)CCC2)o1 | Cc1nnc(CN2CCCN(C(=O)[C@H]3CCOC3)CC2)o1 | )CCC2 |
<|startoftext|><L>Cc1nnc(CN2C<mask_1:4>(=O)[C@H]3CCOC3)CC2)o1<mask_1:4> | 5 | 11 | 4 | CCN(C | 4 | Cc1nnc(CN2CCN(C(=O)[C@H]3CCOC3)CC2)o1 | Cc1nnc(CN2CCCN(C(=O)[C@H]3CCOC3)CC2)o1 | CN(C |
<|startoftext|><L>Cc1nnc(CN2CCCN(C(=O)[C@H]3CCOC3<mask_1:5>CC2)o1<mask_1:5> | 1 | 31 | 5 | ) | 5 | Cc1nnc(CN2CCCN(C(=O)[C@H]3CCOC3(C)C)CC2)o1 | Cc1nnc(CN2CCCN(C(=O)[C@H]3CCOC3)CC2)o1 | (C)C) |
<|startoftext|><L>Cc1nnc(CN2CCCN(C(=O)[C@H]<mask_1:4>3CCOC3)CC2)o1<mask_1:4> | 0 | 25 | 4 | 4 | Cc1nnc(CN2CCCN(C(=O)[C@H](C)C3CCOC3)CC2)o1 | Cc1nnc(CN2CCCN(C(=O)[C@H]3CCOC3)CC2)o1 | (C)C |
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<|startoftext|><L><mask_1:3>c1nnc(CN2CCCN(C(=O)[C@H]3CCOC3)CC2)o1<mask_1:3> | 1 | 0 | 3 | C | 3 | COCc1nnc(CN2CCCN(C(=O)[C@H]3CCOC3)CC2)o1 | Cc1nnc(CN2CCCN(C(=O)[C@H]3CCOC3)CC2)o1 | COC |
<|startoftext|><L>Cc1nnc(CN2CCCN(C<mask_1:1>O)[C@H]3CCOC3)CC2)o1<mask_1:1> | 2 | 16 | 1 | (= | 1 | Cc1nnc(CN2CCCN(C(O)[C@H]3CCOC3)CC2)o1 | Cc1nnc(CN2CCCN(C(=O)[C@H]3CCOC3)CC2)o1 | ( |
<|startoftext|><L>Cc1nnc(CN2CCCN(C<mask_1:2>(=O)[C@H]3CCOC3)CC2)o1<mask_1:2> | 0 | 16 | 2 | 2 | Cc1nnc(CN2CCCN(CNC(=O)[C@H]3CCOC3)CC2)o1 | Cc1nnc(CN2CCCN(C(=O)[C@H]3CCOC3)CC2)o1 | NC |
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<|startoftext|><L>Cc1nnc(CN2CCCN(C(=O<mask_1:4>@H]3CCOC3)CC2)o1<mask_1:4> | 3 | 19 | 4 | )[C | 4 | Cc1nnc(CN2CCCN(C(=O)[C@@H]3CCOC3)CC2)o1 | Cc1nnc(CN2CCCN(C(=O)[C@H]3CCOC3)CC2)o1 | )[C@ |
<|startoftext|><L>Cc1nnc(CN2CCCN(C<mask_1:2>)[C@H]3CCOC3)CC2)o1<mask_1:2> | 3 | 16 | 2 | (=O | 2 | Cc1nnc(CN2CCCN(C(C)[C@H]3CCOC3)CC2)o1 | Cc1nnc(CN2CCCN(C(=O)[C@H]3CCOC3)CC2)o1 | (C |
<|startoftext|><L>CC1=C(C(<mask_1:4>c2ccc3c(c2)OCO3)[C@H](c2cccnc2)NC(=O)N1<mask_1:4> | 8 | 8 | 4 | =O)N(C)C | 4 | CC1=C(C(=O)Nc2ccc3c(c2)OCO3)[C@H](c2cccnc2)NC(=O)N1 | CC1=C(C(=O)N(C)Cc2ccc3c(c2)OCO3)[C@H](c2cccnc2)NC(=O)N1 | =O)N |
<|startoftext|><L>CC1=C(C(=O)N(C)Cc2ccc3c(c2)OCO3)[C@<mask_1:7>H](c2cccnc2)NC(=O)N1<mask_1:7> | 0 | 35 | 7 | 7 | CC1=C(C(=O)N(C)Cc2ccc3c(c2)OCO3)[C@H](C)[CH](c2cccnc2)NC(=O)N1 | CC1=C(C(=O)N(C)Cc2ccc3c(c2)OCO3)[C@H](c2cccnc2)NC(=O)N1 | H](C)[C |
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<|startoftext|><L><mask_1:5>CC1=C(C(=O)N(C)Cc2ccc3c(c2)OCO3)[C@H](c2cccnc2)NC(=O)N1<mask_1:5> | 0 | 0 | 5 | 5 | CC(C)CC1=C(C(=O)N(C)Cc2ccc3c(c2)OCO3)[C@H](c2cccnc2)NC(=O)N1 | CC1=C(C(=O)N(C)Cc2ccc3c(c2)OCO3)[C@H](c2cccnc2)NC(=O)N1 | CC(C) |
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<|startoftext|><L>CC1=<mask_1:4>C(=O)N(C)Cc2ccc3c(c2)OCO3)[C@H](c2cccnc2)NC(=O)N1<mask_1:4> | 2 | 4 | 4 | C( | 4 | CC1=C(CCC(=O)N(C)Cc2ccc3c(c2)OCO3)[C@H](c2cccnc2)NC(=O)N1 | CC1=C(C(=O)N(C)Cc2ccc3c(c2)OCO3)[C@H](c2cccnc2)NC(=O)N1 | C(CC |
<|startoftext|><L>CC1=C(C(=O)N<mask_1:7>ccc3c(c2)OCO3)[C@H](c2cccnc2)NC(=O)N1<mask_1:7> | 6 | 12 | 7 | (C)Cc2 | 7 | CC1=C(C(=O)N(C)CCc2ccc3c(c2)OCO3)[C@H](c2cccnc2)NC(=O)N1 | CC1=C(C(=O)N(C)Cc2ccc3c(c2)OCO3)[C@H](c2cccnc2)NC(=O)N1 | (C)CCc2 |
<|startoftext|><L>CC1=C<mask_1:4>(=O)N(C)Cc2ccc3c(c2)OCO3)[C@H](c2cccnc2)NC(=O)N1<mask_1:4> | 2 | 5 | 4 | (C | 4 | CC1=C(CCC(=O)N(C)Cc2ccc3c(c2)OCO3)[C@H](c2cccnc2)NC(=O)N1 | CC1=C(C(=O)N(C)Cc2ccc3c(c2)OCO3)[C@H](c2cccnc2)NC(=O)N1 | (CCC |
<|startoftext|><L>CC1=C(C(=O)N(C)Cc2ccc3c(c2)OCO3)[C@H](c2cc<mask_1:6>(=O)N1<mask_1:6> | 7 | 42 | 6 | cnc2)NC | 6 | CC1=C(C(=O)N(C)Cc2ccc3c(c2)OCO3)[C@H](c2ccccc2)C(=O)N1 | CC1=C(C(=O)N(C)Cc2ccc3c(c2)OCO3)[C@H](c2cccnc2)NC(=O)N1 | ccc2)C |
<|startoftext|><L>CC1=C(C(=O)N(C)Cc2ccc3c(<mask_1:5>CO3)[C@H](c2cccnc2)NC(=O)N1<mask_1:5> | 4 | 24 | 5 | c2)O | 5 | CC1=C(C(=O)N(C)Cc2ccc3c(c2)OCCO3)[C@H](c2cccnc2)NC(=O)N1 | CC1=C(C(=O)N(C)Cc2ccc3c(c2)OCO3)[C@H](c2cccnc2)NC(=O)N1 | c2)OC |
<|startoftext|><L>CC1=C(C(=O)N(C)Cc2ccc3c(c2)OCO3)[C@H](c2cccnc<mask_1:3>(=O)N1<mask_1:3> | 4 | 45 | 3 | 2)NC | 3 | CC1=C(C(=O)N(C)Cc2ccc3c(c2)OCO3)[C@H](c2cccnc2)C(=O)N1 | CC1=C(C(=O)N(C)Cc2ccc3c(c2)OCO3)[C@H](c2cccnc2)NC(=O)N1 | 2)C |
<|startoftext|><L>CC1=C(C(=O)N(C)Cc2ccc3c(c2)OCO3)[C@H]<mask_1:6>ccnc2)NC(=O)N1<mask_1:6> | 4 | 37 | 6 | (c2c | 6 | CC1=C(C(=O)N(C)Cc2ccc3c(c2)OCO3)[C@H](CCc2cccnc2)NC(=O)N1 | CC1=C(C(=O)N(C)Cc2ccc3c(c2)OCO3)[C@H](c2cccnc2)NC(=O)N1 | (CCc2c |
<|startoftext|><L>C<mask_1:5>1cnc(N2CCC[C@H](CS(C)(=O)=O)C2)nc1<mask_1:5> | 1 | 1 | 5 | c | 5 | CN(C)c1cnc(N2CCC[C@H](CS(C)(=O)=O)C2)nc1 | Cc1cnc(N2CCC[C@H](CS(C)(=O)=O)C2)nc1 | N(C)c |
<|startoftext|><L>Cc1cnc(N2CCC[C@H<mask_1:2>S(C)(=O)=O)C2)nc1<mask_1:2> | 3 | 16 | 2 | ](C | 2 | Cc1cnc(N2CCC[C@H](S(C)(=O)=O)C2)nc1 | Cc1cnc(N2CCC[C@H](CS(C)(=O)=O)C2)nc1 | ]( |
<|startoftext|><L>Cc<mask_1:1>c(N2CCC[C@H](CS(C)(=O)=O)C2)nc1<mask_1:1> | 3 | 2 | 1 | 1cn | 1 | Cc1c(N2CCC[C@H](CS(C)(=O)=O)C2)nc1 | Cc1cnc(N2CCC[C@H](CS(C)(=O)=O)C2)nc1 | 1 |
<|startoftext|><L>Cc1cnc(N2CCC[C@H](CS(C)(=<mask_1:3>=O)C2)nc1<mask_1:3> | 2 | 25 | 3 | O) | 3 | Cc1cnc(N2CCC[C@H](CS(C)(=O)N=O)C2)nc1 | Cc1cnc(N2CCC[C@H](CS(C)(=O)=O)C2)nc1 | O)N |
<|startoftext|><L>Cc1cnc(N2CCC<mask_1:5>@H](CS(C)(=O)=O)C2)nc1<mask_1:5> | 2 | 12 | 5 | [C | 5 | Cc1cnc(N2CCCCO[C@@H](CS(C)(=O)=O)C2)nc1 | Cc1cnc(N2CCC[C@H](CS(C)(=O)=O)C2)nc1 | CO[C@ |
<|startoftext|><L>Cc1cnc(N2CCC[C@H<mask_1:3>CS(C)(=O)=O)C2)nc1<mask_1:3> | 2 | 16 | 3 | ]( | 3 | Cc1cnc(N2CCC[C@H](CCS(C)(=O)=O)C2)nc1 | Cc1cnc(N2CCC[C@H](CS(C)(=O)=O)C2)nc1 | ](C |
<|startoftext|><L>Cc1cnc(N2<mask_1:5>[C@H](CS(C)(=O)=O)C2)nc1<mask_1:5> | 3 | 9 | 5 | CCC | 5 | Cc1cnc(N2CCCCC[C@H](CS(C)(=O)=O)C2)nc1 | Cc1cnc(N2CCC[C@H](CS(C)(=O)=O)C2)nc1 | CCCCC |
<|startoftext|><L>Cc1cnc(N2<mask_1:3>C@H](CS(C)(=O)=O)C2)nc1<mask_1:3> | 4 | 9 | 3 | CCC[ | 3 | Cc1cnc(N2CC[C@H](CS(C)(=O)=O)C2)nc1 | Cc1cnc(N2CCC[C@H](CS(C)(=O)=O)C2)nc1 | CC[ |
<|startoftext|><L>Cc1c<mask_1:1>N2CCC[C@H](CS(C)(=O)=O)C2)nc1<mask_1:1> | 3 | 4 | 1 | nc( | 1 | Cc1c(N2CCC[C@H](CS(C)(=O)=O)C2)nc1 | Cc1cnc(N2CCC[C@H](CS(C)(=O)=O)C2)nc1 | ( |
<|startoftext|><L>Cc1cnc(N2CCC[C@H](C<mask_1:4>(C)(=O)=O)C2)nc1<mask_1:4> | 1 | 19 | 4 | S | 4 | Cc1cnc(N2CCC[C@H](CCCNS(C)(=O)=O)C2)nc1 | Cc1cnc(N2CCC[C@H](CS(C)(=O)=O)C2)nc1 | CCNS |
<|startoftext|><L>Cc1nc(CN2CCC[C@@H]2C(=O)N<mask_1:4>2nccs2)oc1C<mask_1:4> | 1 | 25 | 4 | c | 4 | Cc1nc(CN2CCC[C@@H]2C(=O)N(C)c2nccs2)oc1C | Cc1nc(CN2CCC[C@@H]2C(=O)Nc2nccs2)oc1C | (C)c |
<|startoftext|><L>Cc1nc<mask_1:1>N2CCC[C@@H]2C(=O)Nc2nccs2)oc1C<mask_1:1> | 2 | 5 | 1 | (C | 1 | Cc1nc(N2CCC[C@@H]2C(=O)Nc2nccs2)oc1C | Cc1nc(CN2CCC[C@@H]2C(=O)Nc2nccs2)oc1C | ( |
<|startoftext|><L>Cc1nc(CN2CCC[C@@H]2C(=O)Nc2<mask_1:5>cs2)oc1C<mask_1:5> | 2 | 27 | 5 | nc | 5 | Cc1nc(CN2CCC[C@@H]2C(=O)Nc2nc(C)cs2)oc1C | Cc1nc(CN2CCC[C@@H]2C(=O)Nc2nccs2)oc1C | nc(C) |
<|startoftext|><L>Cc1nc(C<mask_1:4>[C@@H]2C(=O)Nc2nccs2)oc1C<mask_1:4> | 5 | 7 | 4 | N2CCC | 4 | Cc1nc(CN2CC[C@@H]2C(=O)Nc2nccs2)oc1C | Cc1nc(CN2CCC[C@@H]2C(=O)Nc2nccs2)oc1C | N2CC |
<|startoftext|><L>Cc1nc(CN2CCC[C@@H]2C(=O)<mask_1:4>c2nccs2)oc1C<mask_1:4> | 1 | 24 | 4 | N | 4 | Cc1nc(CN2CCC[C@@H]2C(=O)N(C)c2nccs2)oc1C | Cc1nc(CN2CCC[C@@H]2C(=O)Nc2nccs2)oc1C | N(C) |
<|startoftext|><L>Cc1nc(CN2CCC[C@@H]2C(=O)Nc2n<mask_1:5>s2)oc1C<mask_1:5> | 2 | 28 | 5 | cc | 5 | Cc1nc(CN2CCC[C@@H]2C(=O)Nc2ncc(C)s2)oc1C | Cc1nc(CN2CCC[C@@H]2C(=O)Nc2nccs2)oc1C | cc(C) |
<|startoftext|><L>Cc1nc(CN2CCC[C@@H]2C(=O)Nc2ncc<mask_1:4>2)oc1C<mask_1:4> | 1 | 30 | 4 | s | 4 | Cc1nc(CN2CCC[C@@H]2C(=O)Nc2ncc(C)s2)oc1C | Cc1nc(CN2CCC[C@@H]2C(=O)Nc2nccs2)oc1C | (C)s |
<|startoftext|><L>Cc1nc(CN2CCC[C@<mask_1:2>C(=O)Nc2nccs2)oc1C<mask_1:2> | 4 | 15 | 2 | @H]2 | 2 | Cc1nc(CN2CCC[C@]2C(=O)Nc2nccs2)oc1C | Cc1nc(CN2CCC[C@@H]2C(=O)Nc2nccs2)oc1C | ]2 |
<|startoftext|><L>Cc1nc(CN2CCC[C@@H]2C(=O)Nc2nccs2)oc<mask_1:3>C<mask_1:3> | 1 | 35 | 3 | 1 | 3 | Cc1nc(CN2CCC[C@@H]2C(=O)Nc2nccs2)oc1CCC | Cc1nc(CN2CCC[C@@H]2C(=O)Nc2nccs2)oc1C | 1CC |
<|startoftext|><L>Cc1n<mask_1:2>N2CCC[C@@H]2C(=O)Nc2nccs2)oc1C<mask_1:2> | 3 | 4 | 2 | c(C | 2 | Cc1nc(N2CCC[C@@H]2C(=O)Nc2nccs2)oc1C | Cc1nc(CN2CCC[C@@H]2C(=O)Nc2nccs2)oc1C | c( |
<|startoftext|><L>CCCc1nnc(N2CC<mask_1:2>@@H](C(=O)OCC)C2)s1<mask_1:2> | 3 | 13 | 2 | C[C | 2 | CCCc1nnc(N2CC[C@@H](C(=O)OCC)C2)s1 | CCCc1nnc(N2CCC[C@@H](C(=O)OCC)C2)s1 | [C |
<|startoftext|><L>CCCc1nnc(<mask_1:5>2CCC[C@@H](C(=O)OCC)C2)s1<mask_1:5> | 1 | 9 | 5 | N | 5 | CCCc1nnc(NCCCN2CCC[C@@H](C(=O)OCC)C2)s1 | CCCc1nnc(N2CCC[C@@H](C(=O)OCC)C2)s1 | NCCCN |
<|startoftext|><L>CCCc1nnc(N2CCC[C@@H](C(=O)OCC)<mask_1:3>1<mask_1:3> | 4 | 30 | 3 | C2)s | 3 | CCCc1nnc(N2CCC[C@@H](C(=O)OCC)C2)1 | CCCc1nnc(N2CCC[C@@H](C(=O)OCC)C2)s1 | C2) |
<|startoftext|><L>CCCc1nnc(N2CCC[C@@H](C(<mask_1:5>=O)OCC)C2)s1<mask_1:5> | 0 | 23 | 5 | 5 | CCCc1nnc(N2CCC[C@@H](C(=O)C(=O)OCC)C2)s1 | CCCc1nnc(N2CCC[C@@H](C(=O)OCC)C2)s1 | =O)C( |
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<|startoftext|><L>CCCc1nnc(N2CCC<mask_1:5>@H](C(=O)OCC)C2)s1<mask_1:5> | 3 | 14 | 5 | [C@ | 5 | CCCc1nnc(N2CCC(C)[C@H](C(=O)OCC)C2)s1 | CCCc1nnc(N2CCC[C@@H](C(=O)OCC)C2)s1 | (C)[C |
<|startoftext|><L>CCCc1nnc(N2CCC[C@@H](C(<mask_1:4>OCC)C2)s1<mask_1:4> | 3 | 23 | 4 | =O) | 4 | CCCc1nnc(N2CCC[C@@H](C(=O)NOCC)C2)s1 | CCCc1nnc(N2CCC[C@@H](C(=O)OCC)C2)s1 | =O)N |
<|startoftext|><L>CCCc1nnc(N2CCC[C@@H](C(=O<mask_1:4>OCC)C2)s1<mask_1:4> | 1 | 25 | 4 | ) | 4 | CCCc1nnc(N2CCC[C@@H](C(=O)OCCOCC)C2)s1 | CCCc1nnc(N2CCC[C@@H](C(=O)OCC)C2)s1 | )OCC |
<|startoftext|><L>CCCc1nnc(N2<mask_1:5>C[C@@H](C(=O)OCC)C2)s1<mask_1:5> | 2 | 11 | 5 | CC | 5 | CCCc1nnc(N2C(=O)C[C@@H](C(=O)OCC)C2)s1 | CCCc1nnc(N2CCC[C@@H](C(=O)OCC)C2)s1 | C(=O) |
<|startoftext|><L>CCCc1nnc(N2CCC[C@@H](C(<mask_1:1>=O)OCC)C2)s1<mask_1:1> | 0 | 23 | 1 | 1 | CCCc1nnc(N2CCC[C@@H](C(N=O)OCC)C2)s1 | CCCc1nnc(N2CCC[C@@H](C(=O)OCC)C2)s1 | N |
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<|startoftext|><L>CCCc1nnc(<mask_1:3>CCC[C@@H](C(=O)OCC)C2)s1<mask_1:3> | 2 | 9 | 3 | N2 | 3 | CCCc1nnc(CN2CCC[C@@H](C(=O)OCC)C2)s1 | CCCc1nnc(N2CCC[C@@H](C(=O)OCC)C2)s1 | CN2 |
<|startoftext|><L>COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H<mask_1:4>ccc3)C(=O)O)C2=O)cc1<mask_1:4> | 7 | 34 | 4 | ](Cc3cc | 4 | COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](c3ccc3)C(=O)O)C2=O)cc1 | COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](Cc3ccccc3)C(=O)O)C2=O)cc1 | ](c3 |
<|startoftext|><L>COc1ccc(/C=C2/SC(=<mask_1:9>(=O)N[C@H](Cc3ccccc3)C(=O)O)C2=O)cc1<mask_1:9> | 7 | 18 | 9 | S)N(CCC | 9 | COc1ccc(/C=C2/SC(=O)N(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)O)C2=O)cc1 | COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](Cc3ccccc3)C(=O)O)C2=O)cc1 | O)N(S(=O) |
<|startoftext|><L>COc1ccc(<mask_1:4>=S)N(CCC(=O)N[C@H](Cc3ccccc3)C(=O)O)C2=O)cc1<mask_1:4> | 9 | 8 | 4 | /C=C2/SC( | 4 | COc1ccc(N2C(=S)N(CCC(=O)N[C@H](Cc3ccccc3)C(=O)O)C2=O)cc1 | COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](Cc3ccccc3)C(=O)O)C2=O)cc1 | N2C( |
<|startoftext|><L>COc1ccc(/C=C2/SC(=<mask_1:4>O)N[C@H](Cc3ccccc3)C(=O)O)C2=O)cc1<mask_1:4> | 9 | 18 | 4 | S)N(CCC(= | 4 | COc1ccc(/C=C2/SC(=NC(=O)N[C@H](Cc3ccccc3)C(=O)O)C2=O)cc1 | COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](Cc3ccccc3)C(=O)O)C2=O)cc1 | NC(= |
<|startoftext|><L>COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C<mask_1:7>(Cc3ccccc3)C(=O)O)C2=O)cc1<mask_1:7> | 3 | 32 | 7 | @H] | 7 | COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@@](CO)(Cc3ccccc3)C(=O)O)C2=O)cc1 | COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](Cc3ccccc3)C(=O)O)C2=O)cc1 | @@](CO) |
<|startoftext|><L>COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[<mask_1:5>](Cc3ccccc3)C(=O)O)C2=O)cc1<mask_1:5> | 3 | 31 | 5 | C@H | 4 | COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1 | COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](Cc3ccccc3)C(=O)O)C2=O)cc1 | C@@H |
<|startoftext|><L>COc1ccc(/C=C2<mask_1:7>/SC(=S)N(CCC(=O)N[C@H](Cc3ccccc3)C(=O)O)C2=O)cc1<mask_1:7> | 0 | 13 | 7 | 7 | COc1ccc(/C=C2/C(=O)N/SC(=S)N(CCC(=O)N[C@H](Cc3ccccc3)C(=O)O)C2=O)cc1 | COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](Cc3ccccc3)C(=O)O)C2=O)cc1 | /C(=O)N |
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<|startoftext|><L>COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](Cc3ccccc3)C<mask_1:5>(=O)O)C2=O)cc1<mask_1:5> | 0 | 47 | 5 | 5 | COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](Cc3ccccc3)C(=O)C(=O)O)C2=O)cc1 | COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](Cc3ccccc3)C(=O)O)C2=O)cc1 | (=O)C |
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<|startoftext|><L><mask_1:7>ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](Cc3ccccc3)C(=O)O)C2=O)cc1<mask_1:7> | 4 | 0 | 7 | COc1 | 7 | CC(C)c1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](Cc3ccccc3)C(=O)O)C2=O)cc1 | COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](Cc3ccccc3)C(=O)O)C2=O)cc1 | CC(C)c1 |
<|startoftext|><L>COc1ccc(/C=C2/SC(=S)N(CCC(<mask_1:6>H](Cc3ccccc3)C(=O)O)C2=O)cc1<mask_1:6> | 7 | 26 | 6 | =O)N[C@ | 6 | COc1ccc(/C=C2/SC(=S)N(CCC(=O)[C@H](Cc3ccccc3)C(=O)O)C2=O)cc1 | COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](Cc3ccccc3)C(=O)O)C2=O)cc1 | =O)[C@ |
<|startoftext|><L>CC[C@@<mask_1:6>NC(=O)c1cc(C)nn1CC)c1cccc([N+](=O)[O-])c1<mask_1:6> | 3 | 6 | 6 | H]( | 6 | CC[C@@H](NCCNC(=O)c1cc(C)nn1CC)c1cccc([N+](=O)[O-])c1 | CC[C@@H](NC(=O)c1cc(C)nn1CC)c1cccc([N+](=O)[O-])c1 | H](NCC |
<|startoftext|><L>C<mask_1:2>](NC(=O)c1cc(C)nn1CC)c1cccc([N+](=O)[O-])c1<mask_1:2> | 6 | 1 | 2 | C[C@@H | 2 | C[C](NC(=O)c1cc(C)nn1CC)c1cccc([N+](=O)[O-])c1 | CC[C@@H](NC(=O)c1cc(C)nn1CC)c1cccc([N+](=O)[O-])c1 | [C |
<|startoftext|><L>CC[C@@H]<mask_1:7>(NC(=O)c1cc(C)nn1CC)c1cccc([N+](=O)[O-])c1<mask_1:7> | 0 | 8 | 7 | 7 | CC[C@@H](C)[C@](NC(=O)c1cc(C)nn1CC)c1cccc([N+](=O)[O-])c1 | CC[C@@H](NC(=O)c1cc(C)nn1CC)c1cccc([N+](=O)[O-])c1 | (C)[C@] |
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<|startoftext|><L>CC[C@@H](<mask_1:2>1cc(C)nn1CC)c1cccc([N+](=O)[O-])c1<mask_1:2> | 7 | 9 | 2 | NC(=O)c | 2 | CC[C@@H](Nc1cc(C)nn1CC)c1cccc([N+](=O)[O-])c1 | CC[C@@H](NC(=O)c1cc(C)nn1CC)c1cccc([N+](=O)[O-])c1 | Nc |
<|startoftext|><L>CC[C@@H](NC(=O)c1cc(C)nn<mask_1:5>c1cccc([N+](=O)[O-])c1<mask_1:5> | 4 | 24 | 5 | 1CC) | 5 | CC[C@@H](NC(=O)c1cc(C)nn1CC)Cc1cccc([N+](=O)[O-])c1 | CC[C@@H](NC(=O)c1cc(C)nn1CC)c1cccc([N+](=O)[O-])c1 | 1CC)C |
<|startoftext|><L>CC[C@@H](NC(=O)c1cc(C)nn<mask_1:6>CC)c1cccc([N+](=O)[O-])c1<mask_1:6> | 1 | 24 | 6 | 1 | 6 | CC[C@@H](NC(=O)c1cc(C)nn1CC(C)CC)c1cccc([N+](=O)[O-])c1 | CC[C@@H](NC(=O)c1cc(C)nn1CC)c1cccc([N+](=O)[O-])c1 | 1CC(C) |
<|startoftext|><L>CC[C@@H](NC(=O)c1cc(C)nn1C<mask_1:5>C)c1cccc([N+](=O)[O-])c1<mask_1:5> | 0 | 26 | 5 | 5 | CC[C@@H](NC(=O)c1cc(C)nn1C)CCN(C)c1cccc([N+](=O)[O-])c1 | CC[C@@H](NC(=O)c1cc(C)nn1CC)c1cccc([N+](=O)[O-])c1 | )CCN( |
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<|startoftext|><L>CC[C@@H](NC(<mask_1:4>c1cc(C)nn1CC)c1cccc([N+](=O)[O-])c1<mask_1:4> | 3 | 12 | 4 | =O) | 4 | CC[C@@H](NC(=O)Nc1cc(C)nn1CC)c1cccc([N+](=O)[O-])c1 | CC[C@@H](NC(=O)c1cc(C)nn1CC)c1cccc([N+](=O)[O-])c1 | =O)N |
<|startoftext|><L>CC[C@@H](NC(=O)c1cc(C)nn1CC)c1cccc([N+](=O)[<mask_1:6>1<mask_1:6> | 5 | 44 | 6 | O-])c | 5 | CC[C@@H](NC(=O)c1cc(C)nn1CC)c1cccc([N+](=O)[O-])c1 | CC[C@@H](NC(=O)c1cc(C)nn1CC)c1cccc([N+](=O)[O-])c1 | O-])c |
<|startoftext|><L>CC[C@@H](NC(=O)c1cc(C)nn1CC)c1cccc([N+]<mask_1:7>[O-])c1<mask_1:7> | 4 | 39 | 7 | (=O) | 7 | CC[C@@H](NC(=O)c1cc(C)nn1CC)c1cccc([N+](=O)[O][O-])c1 | CC[C@@H](NC(=O)c1cc(C)nn1CC)c1cccc([N+](=O)[O-])c1 | (=O)[O] |
<|startoftext|><L>C[C@H](CC(=O)N1<mask_1:5>C@@H]1C(=O)O)c1cccc(F)c1<mask_1:5> | 4 | 15 | 5 | CCC[ | 5 | C[C@H](CC(=O)N1CCOC[C@@H]1C(=O)O)c1cccc(F)c1 | C[C@H](CC(=O)N1CCC[C@@H]1C(=O)O)c1cccc(F)c1 | CCOC[ |
<|startoftext|><L>C[C@H](CC(=O)N1CCC<mask_1:2>1C(=O)O)c1cccc(F)c1<mask_1:2> | 6 | 18 | 2 | [C@@H] | 2 | C[C@H](CC(=O)N1CCC=C1C(=O)O)c1cccc(F)c1 | C[C@H](CC(=O)N1CCC[C@@H]1C(=O)O)c1cccc(F)c1 | =C |
<|startoftext|><L>C[C@H](CC(=O)N1CCC[C@@H]1C(=O)O)c1cccc(F)<mask_1:5>c1<mask_1:5> | 0 | 41 | 5 | 5 | C[C@H](CC(=O)N1CCC[C@@H]1C(=O)O)c1cccc(F)c1C1Cc1 | C[C@H](CC(=O)N1CCC[C@@H]1C(=O)O)c1cccc(F)c1 | c1C1C |
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<|startoftext|><L>C[C@H](CC(=O)N1CCC[C@@H]1C(=O)O)c1<mask_1:4>ccc(F)c1<mask_1:4> | 1 | 34 | 4 | c | 4 | C[C@H](CC(=O)N1CCC[C@@H]1C(=O)O)c1c(F)ccc(F)c1 | C[C@H](CC(=O)N1CCC[C@@H]1C(=O)O)c1cccc(F)c1 | c(F) |
<|startoftext|><L>C[C@H](C<mask_1:4>C(=O)N1CCC[C@@H]1C(=O)O)c1cccc(F)c1<mask_1:4> | 0 | 8 | 4 | 4 | C[C@H](CN(C)C(=O)N1CCC[C@@H]1C(=O)O)c1cccc(F)c1 | C[C@H](CC(=O)N1CCC[C@@H]1C(=O)O)c1cccc(F)c1 | N(C) |
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<|startoftext|><L>C[<mask_1:5>C(=O)N1CCC[C@@H]1C(=O)O)c1cccc(F)c1<mask_1:5> | 6 | 2 | 5 | C@H](C | 5 | C[C@H](C(=O)N1CCC[C@@H]1C(=O)O)c1cccc(F)c1 | C[C@H](CC(=O)N1CCC[C@@H]1C(=O)O)c1cccc(F)c1 | C@H]( |
<|startoftext|><L>C[C@H](CC(=O)N1CCC[C@@<mask_1:6>=O)O)c1cccc(F)c1<mask_1:6> | 5 | 22 | 6 | H]1C( | 6 | C[C@H](CC(=O)N1CCC[C@@H]1CC(=O)O)c1cccc(F)c1 | C[C@H](CC(=O)N1CCC[C@@H]1C(=O)O)c1cccc(F)c1 | H]1CC( |
<|startoftext|><L>C[C@H](CC(=O<mask_1:6>CCC[C@@H]1C(=O)O)c1cccc(F)c1<mask_1:6> | 3 | 12 | 6 | )N1 | 6 | C[C@H](CC(=O)N1CCCCCC[C@@H]1C(=O)O)c1cccc(F)c1 | C[C@H](CC(=O)N1CCC[C@@H]1C(=O)O)c1cccc(F)c1 | )N1CCC |
<|startoftext|><L>C[C@H<mask_1:4>C(=O)N1CCC[C@@H]1C(=O)O)c1cccc(F)c1<mask_1:4> | 3 | 5 | 4 | ](C | 4 | C[C@H](CCC(=O)N1CCC[C@@H]1C(=O)O)c1cccc(F)c1 | C[C@H](CC(=O)N1CCC[C@@H]1C(=O)O)c1cccc(F)c1 | ](CC |
<|startoftext|><L>C[C@H](CC(=O)N1CCC[C@@H<mask_1:4>)O)c1cccc(F)c1<mask_1:4> | 6 | 23 | 4 | ]1C(=O | 4 | C[C@H](CC(=O)N1CCC[C@@H](C1)O)c1cccc(F)c1 | C[C@H](CC(=O)N1CCC[C@@H]1C(=O)O)c1cccc(F)c1 | ](C1 |
<|startoftext|><L>COc1ccc(N[C@H]2C[C@<mask_1:4>(O)[C@H](CO)O2)cc1<mask_1:4> | 3 | 19 | 4 | @H] | 4 | COc1ccc(N[C@H]2C[C@](C)(O)[C@H](CO)O2)cc1 | COc1ccc(N[C@H]2C[C@@H](O)[C@H](CO)O2)cc1 | ](C) |
<|startoftext|><L>COc1ccc(N[C@H]<mask_1:6>@H](O)[C@H](CO)O2)cc1<mask_1:6> | 5 | 14 | 6 | 2C[C@ | 6 | COc1ccc(N[C@H]2COC[C@H](O)[C@H](CO)O2)cc1 | COc1ccc(N[C@H]2C[C@@H](O)[C@H](CO)O2)cc1 | 2COC[C |
<|startoftext|><L>COc1ccc(N[C<mask_1:6>H]2C[C@@H](O)[C@H](CO)O2)cc1<mask_1:6> | 1 | 11 | 6 | @ | 6 | COc1ccc(N[C@H][C@H]2C[C@@H](O)[C@H](CO)O2)cc1 | COc1ccc(N[C@H]2C[C@@H](O)[C@H](CO)O2)cc1 | @H][C@ |
<|startoftext|><L>CO<mask_1:3>c(N[C@H]2C[C@@H](O)[C@H](CO)O2)cc1<mask_1:3> | 4 | 2 | 3 | c1cc | 3 | COc1sc(N[C@H]2C[C@@H](O)[C@H](CO)O2)cc1 | COc1ccc(N[C@H]2C[C@@H](O)[C@H](CO)O2)cc1 | c1s |
<|startoftext|><L>COc1ccc(N[C@H]2<mask_1:1>C@@H](O)[C@H](CO)O2)cc1<mask_1:1> | 2 | 15 | 1 | C[ | 1 | COc1ccc(N[C@H]2[C@@H](O)[C@H](CO)O2)cc1 | COc1ccc(N[C@H]2C[C@@H](O)[C@H](CO)O2)cc1 | [ |
<|startoftext|><L>COc1ccc(<mask_1:1>2C[C@@H](O)[C@H](CO)O2)cc1<mask_1:1> | 6 | 8 | 1 | N[C@H] | 1 | COc1ccc(N2C[C@@H](O)[C@H](CO)O2)cc1 | COc1ccc(N[C@H]2C[C@@H](O)[C@H](CO)O2)cc1 | N |
<|startoftext|><L>CO<mask_1:4>ccc(N[C@H]2C[C@@H](O)[C@H](CO)O2)cc1<mask_1:4> | 2 | 2 | 4 | c1 | 4 | COCCc1ccc(N[C@H]2C[C@@H](O)[C@H](CO)O2)cc1 | COc1ccc(N[C@H]2C[C@@H](O)[C@H](CO)O2)cc1 | CCc1 |
<|startoftext|><L>COc1ccc(N[C@H]2C[C@<mask_1:1>(O)[C@H](CO)O2)cc1<mask_1:1> | 3 | 19 | 1 | @H] | 1 | COc1ccc(N[C@H]2C[C@](O)[C@H](CO)O2)cc1 | COc1ccc(N[C@H]2C[C@@H](O)[C@H](CO)O2)cc1 | ] |
<|startoftext|><L>COc1ccc(N[C@H]2<mask_1:4>H](O)[C@H](CO)O2)cc1<mask_1:4> | 5 | 15 | 4 | C[C@@ | 4 | COc1ccc(N[C@H]2C[C@H](O)[C@H](CO)O2)cc1 | COc1ccc(N[C@H]2C[C@@H](O)[C@H](CO)O2)cc1 | C[C@ |
<|startoftext|><L>COc1ccc(N[C@H]2C[C@@H](O)[C@H](CO)O2)<mask_1:5>c1<mask_1:5> | 1 | 37 | 5 | c | 5 | COc1ccc(N[C@H]2C[C@@H](O)[C@H](CO)O2)c(OC)c1 | COc1ccc(N[C@H]2C[C@@H](O)[C@H](CO)O2)cc1 | c(OC) |