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stringlengths 49
285
| first_mask_count
int64 0
16
| first_start_index
int64 0
224
| first_mask_gen_count
int64 1
16
| first_mask_tokens
stringlengths 0
16
| first_mask_gen_count_real
int64 0
18
| generated_smiles
stringlengths 12
256
| original_smiles
stringlengths 12
246
| generated_tokens
stringlengths 0
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<|startoftext|><L>CCCn1c(S[C@H](C)C(=O)c2<mask_1:4>cc3c(c2)CCC3)n[nH]c1=O<mask_1:4> | 1 | 23 | 4 | c | 4 | CCCn1c(S[C@H](C)C(=O)c2c(O)cc3c(c2)CCC3)n[nH]c1=O | CCCn1c(S[C@H](C)C(=O)c2ccc3c(c2)CCC3)n[nH]c1=O | c(O) |
<|startoftext|><L>CCCn1c(S[C@H](C<mask_1:6>)c2ccc3c(c2)CCC3)n[nH]c1=O<mask_1:6> | 5 | 15 | 6 | )C(=O | 6 | CCCn1c(S[C@H](CC(N)=O)c2ccc3c(c2)CCC3)n[nH]c1=O | CCCn1c(S[C@H](C)C(=O)c2ccc3c(c2)CCC3)n[nH]c1=O | C(N)=O |
<|startoftext|><L>CCCn1c(S[C@H](C)C(=O)<mask_1:6>c2ccc3c(c2)CCC3)n[nH]c1=O<mask_1:6> | 0 | 21 | 6 | 6 | CCCn1c(S[C@H](C)C(=O)N(CCC)c2ccc3c(c2)CCC3)n[nH]c1=O | CCCn1c(S[C@H](C)C(=O)c2ccc3c(c2)CCC3)n[nH]c1=O | N(CCC) |
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<|startoftext|><L>CCCn1c(S[C@H](C)C(=O)c2ccc3c(c2)<mask_1:1>C3)n[nH]c1=O<mask_1:1> | 2 | 32 | 1 | CC | 1 | CCCn1c(S[C@H](C)C(=O)c2ccc3c(c2)CC3)n[nH]c1=O | CCCn1c(S[C@H](C)C(=O)c2ccc3c(c2)CCC3)n[nH]c1=O | C |
<|startoftext|><L>CCCn1c(S[C@H](C)C(=O)c2ccc3c(c2)<mask_1:5>CC3)n[nH]c1=O<mask_1:5> | 1 | 32 | 5 | C | 5 | CCCn1c(S[C@H](C)C(=O)c2ccc3c(c2)N(C)CCC3)n[nH]c1=O | CCCn1c(S[C@H](C)C(=O)c2ccc3c(c2)CCC3)n[nH]c1=O | N(C)C |
<|startoftext|><L>CCCn1c(S[C@H](C<mask_1:2>)C(=O)c2ccc3c(c2)CCC3)n[nH]c1=O<mask_1:2> | 0 | 15 | 2 | 2 | CCCn1c(S[C@H](C#N)C(=O)c2ccc3c(c2)CCC3)n[nH]c1=O | CCCn1c(S[C@H](C)C(=O)c2ccc3c(c2)CCC3)n[nH]c1=O | #N |
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<|startoftext|><L>CCCn1c(S[C@H](C)C<mask_1:4>=O)c2ccc3c(c2)CCC3)n[nH]c1=O<mask_1:4> | 1 | 17 | 4 | ( | 4 | CCCn1c(S[C@H](C)CCNC(=O)c2ccc3c(c2)CCC3)n[nH]c1=O | CCCn1c(S[C@H](C)C(=O)c2ccc3c(c2)CCC3)n[nH]c1=O | CNC( |
<|startoftext|><L>CCCn1c(S[C@H](C)C(=O)c2ccc3c(c2)C<mask_1:3>n[nH]c1=O<mask_1:3> | 4 | 33 | 3 | CC3) | 3 | CCCn1c(S[C@H](C)C(=O)c2ccc3c(c2)CC3)n[nH]c1=O | CCCn1c(S[C@H](C)C(=O)c2ccc3c(c2)CCC3)n[nH]c1=O | C3) |
<|startoftext|><L>CCCn1c<mask_1:6>C@H](C)C(=O)c2ccc3c(c2)CCC3)n[nH]c1=O<mask_1:6> | 3 | 6 | 6 | (S[ | 6 | CCCn1c(SCCN[C@H](C)C(=O)c2ccc3c(c2)CCC3)n[nH]c1=O | CCCn1c(S[C@H](C)C(=O)c2ccc3c(c2)CCC3)n[nH]c1=O | (SCCN[ |
<|startoftext|><L>CCCn1c(S[C@H](C)C(=O)c2ccc3c(c2)<mask_1:6>)n[nH]c1=O<mask_1:6> | 4 | 32 | 6 | CCC3 | 6 | CCCn1c(S[C@H](C)C(=O)c2ccc3c(c2)OCCCO3)n[nH]c1=O | CCCn1c(S[C@H](C)C(=O)c2ccc3c(c2)CCC3)n[nH]c1=O | OCCCO3 |
<|startoftext|><L>COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(<mask_1:8>ccc(OC)cc2)c(OC)c1<mask_1:8> | 4 | 43 | 8 | COc2 | 9 | COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCC(=O)c2ccc(OC)cc2)c(OC)c1 | COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1 | OCC(=O)c2 |
<|startoftext|><L>COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(OC<mask_1:8>2)c(OC)c1<mask_1:8> | 3 | 53 | 8 | )cc | 8 | COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(OC(C)=O)cc2)c(OC)c1 | COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1 | (C)=O)cc |
<|startoftext|><L>COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2c<mask_1:3>cc(OC)cc2)c(OC)c1<mask_1:3> | 0 | 48 | 3 | 3 | COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2c(C)cc(OC)cc2)c(OC)c1 | COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1 | (C) |
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<|startoftext|><L>COC(=O)C1=C(C)NC2=C(C(=O)C<mask_1:6>[C@@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1<mask_1:6> | 4 | 26 | 6 | CC2) | 6 | COC(=O)C1=C(C)NC2=C(C(=O)CCC2=O)[C@@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1 | COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1 | CC2=O) |
<|startoftext|><L>COC<mask_1:8>=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1<mask_1:8> | 6 | 3 | 8 | (=O)C1 | 8 | COC(=O)C1=C=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1 | COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1 | (=O)C1=C |
<|startoftext|><L>COC(<mask_1:8>O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1<mask_1:8> | 1 | 4 | 8 | = | 8 | COC(=O)COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1 | COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1 | =O)COC(= |
<|startoftext|><L>COC(=O)C1=C(C)<mask_1:1>NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1<mask_1:1> | 0 | 14 | 1 | 1 | COC(=O)C1=C(C)NNC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1 | COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1 | N |
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<|startoftext|><L>COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@<mask_1:3>(COc2ccc(OC)cc2)c(OC)c1<mask_1:3> | 9 | 33 | 3 | @H]1c1ccc | 3 | COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H](COc2ccc(OC)cc2)c(OC)c1 | COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1 | @H] |
<|startoftext|><L>COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(<mask_1:6>c2)c(OC)c1<mask_1:6> | 4 | 51 | 6 | OC)c | 6 | COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(C)c(C)c2)c(OC)c1 | COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1 | C)c(C) |
<|startoftext|><L>COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(OC)c<mask_1:6>c1<mask_1:6> | 8 | 55 | 6 | c2)c(OC) | 6 | COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(OC)cc2OC)cc1 | COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1 | c2OC)c |
<|startoftext|><L>COc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(OC)cc<mask_1:6>l<mask_1:6> | 2 | 40 | 6 | 1C | 6 | COc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(OC)cc1C(C)Cl | COc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(OC)cc1Cl | 1C(C)C |
<|startoftext|><L>COc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C)<mask_1:2>c1Cl<mask_1:2> | 6 | 33 | 2 | c(OC)c | 2 | COc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C)ccc1Cl | COc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(OC)cc1Cl | cc |
<|startoftext|><L>COc1cc(<mask_1:3>C(=O)Cn2nc(C(F)(F)F)cc2C)c(OC)cc1Cl<mask_1:3> | 1 | 7 | 3 | N | 3 | COc1cc(CCNC(=O)Cn2nc(C(F)(F)F)cc2C)c(OC)cc1Cl | COc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(OC)cc1Cl | CCN |
<|startoftext|><L>COc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2<mask_1:6>C)cc1Cl<mask_1:6> | 5 | 31 | 6 | C)c(O | 6 | COc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(OCC)cc1Cl | COc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(OC)cc1Cl | C)c(OC |
<|startoftext|><L>COc1cc(<mask_1:6>(=O)Cn2nc(C(F)(F)F)cc2C)c(OC)cc1Cl<mask_1:6> | 2 | 7 | 6 | NC | 6 | COc1cc(NS(=O)(=O)Cn2nc(C(F)(F)F)cc2C)c(OC)cc1Cl | COc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(OC)cc1Cl | NS(=O) |
<|startoftext|><L>COc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(OC)cc<mask_1:4>Cl<mask_1:4> | 1 | 40 | 4 | 1 | 4 | COc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(OC)cc1OCCCl | COc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(OC)cc1Cl | 1OCC |
<|startoftext|><L>COc1cc(NC(=O<mask_1:6>2nc(C(F)(F)F)cc2C)c(OC)cc1Cl<mask_1:6> | 3 | 12 | 6 | )Cn | 6 | COc1cc(NC(=O)NCCCn2nc(C(F)(F)F)cc2C)c(OC)cc1Cl | COc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(OC)cc1Cl | )NCCCn |
<|startoftext|><L>COc1cc(NC<mask_1:2>)Cn2nc(C(F)(F)F)cc2C)c(OC)cc1Cl<mask_1:2> | 3 | 9 | 2 | (=O | 2 | COc1cc(NC(C)Cn2nc(C(F)(F)F)cc2C)c(OC)cc1Cl | COc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(OC)cc1Cl | (C |
<|startoftext|><L>COc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(OC)cc1<mask_1:1>Cl<mask_1:1> | 0 | 41 | 1 | 1 | COc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(OC)cc1CCl | COc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(OC)cc1Cl | C |
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<|startoftext|><L>COc1cc(NC<mask_1:3>2nc(C(F)(F)F)cc2C)c(OC)cc1Cl<mask_1:3> | 6 | 9 | 3 | (=O)Cn | 3 | COc1cc(NCCCn2nc(C(F)(F)F)cc2C)c(OC)cc1Cl | COc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(OC)cc1Cl | CCn |
<|startoftext|><L>CCc1cc<mask_1:5>[C@H]2CC[C@H](O)CC2)n2nc3nc(C)cc(C)c3c2n1<mask_1:5> | 2 | 6 | 5 | (N | 5 | CCc1cc(NCCC[C@H]2CC[C@H](O)CC2)n2nc3nc(C)cc(C)c3c2n1 | CCc1cc(N[C@H]2CC[C@H](O)CC2)n2nc3nc(C)cc(C)c3c2n1 | (NCCC |
<|startoftext|><L>CCc1cc(N[C@H]2CC[C@H](O)CC2)n2nc3nc(C)cc<mask_1:7>2n1<mask_1:7> | 6 | 40 | 7 | (C)c3c | 6 | CCc1cc(N[C@H]2CC[C@H](O)CC2)n2nc3nc(C)cc(C)c3c2n1 | CCc1cc(N[C@H]2CC[C@H](O)CC2)n2nc3nc(C)cc(C)c3c2n1 | (C)c3c |
<|startoftext|><L>CCc1cc(N[C@H]2CC[C@H](O)CC2)n2nc3n<mask_1:1>(C)c3c2n1<mask_1:1> | 6 | 34 | 1 | c(C)cc | 1 | CCc1cc(N[C@H]2CC[C@H](O)CC2)n2nc3nc(C)c3c2n1 | CCc1cc(N[C@H]2CC[C@H](O)CC2)n2nc3nc(C)cc(C)c3c2n1 | c |
<|startoftext|><L>CCc1cc(N[C<mask_1:4>2CC[C@H](O)CC2)n2nc3nc(C)cc(C)c3c2n1<mask_1:4> | 3 | 10 | 4 | @H] | 4 | CCc1cc(N[C@@H]2CC[C@H](O)CC2)n2nc3nc(C)cc(C)c3c2n1 | CCc1cc(N[C@H]2CC[C@H](O)CC2)n2nc3nc(C)cc(C)c3c2n1 | @@H] |
<|startoftext|><L>CCc1cc(N[C@H]2CC[C@H](O)CC2)n2nc3nc(C)cc(C<mask_1:3>3c2n1<mask_1:3> | 2 | 42 | 3 | )c | 3 | CCc1cc(N[C@H]2CC[C@H](O)CC2)n2nc3nc(C)cc(C)c-3c2n1 | CCc1cc(N[C@H]2CC[C@H](O)CC2)n2nc3nc(C)cc(C)c3c2n1 | )c- |
<|startoftext|><L>CCc1cc(N[C@H]<mask_1:5>2CC[C@H](O)CC2)n2nc3nc(C)cc(C)c3c2n1<mask_1:5> | 0 | 13 | 5 | 5 | CCc1cc(N[C@H](C)CN2CC[C@H](O)CC2)n2nc3nc(C)cc(C)c3c2n1 | CCc1cc(N[C@H]2CC[C@H](O)CC2)n2nc3nc(C)cc(C)c3c2n1 | (C)CN |
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<|startoftext|><L>CCc1cc(N[C@H]2CC[C@H](O)C<mask_1:2>2)n2nc3nc(C)cc(C)c3c2n1<mask_1:2> | 1 | 25 | 2 | C | 2 | CCc1cc(N[C@H]2CC[C@H](O)CCC2)n2nc3nc(C)cc(C)c3c2n1 | CCc1cc(N[C@H]2CC[C@H](O)CC2)n2nc3nc(C)cc(C)c3c2n1 | CC |
<|startoftext|><L>CCc1cc(N[C@H]2CC[C@H](O)CC2)n2<mask_1:6>c3nc(C)cc(C)c3c2n1<mask_1:6> | 1 | 30 | 6 | n | 6 | CCc1cc(N[C@H]2CC[C@H](O)CC2)n2nc(C)cc3nc(C)cc(C)c3c2n1 | CCc1cc(N[C@H]2CC[C@H](O)CC2)n2nc3nc(C)cc(C)c3c2n1 | nc(C)c |
<|startoftext|><L>CCc1cc(N[C@H]2CC[C@<mask_1:1>H](O)CC2)n2nc3nc(C)cc(C)c3c2n1<mask_1:1> | 0 | 19 | 1 | 1 | CCc1cc(N[C@H]2CC[C@@H](O)CC2)n2nc3nc(C)cc(C)c3c2n1 | CCc1cc(N[C@H]2CC[C@H](O)CC2)n2nc3nc(C)cc(C)c3c2n1 | @ |
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<|startoftext|><L>CCc1cc(N<mask_1:5>@H]2CC[C@H](O)CC2)n2nc3nc(C)cc(C)c3c2n1<mask_1:5> | 2 | 8 | 5 | [C | 5 | CCc1cc(N(C)[C@H]2CC[C@H](O)CC2)n2nc3nc(C)cc(C)c3c2n1 | CCc1cc(N[C@H]2CC[C@H](O)CC2)n2nc3nc(C)cc(C)c3c2n1 | (C)[C |
<|startoftext|><L>COC[C@@H]1CCOC12CN(Cc1cc<mask_1:3>F)C2<mask_1:3> | 4 | 24 | 3 | ccc1 | 3 | COC[C@@H]1CCOC12CN(Cc1ccsc1F)C2 | COC[C@@H]1CCOC12CN(Cc1ccccc1F)C2 | sc1 |
<|startoftext|><L>COC[C@@H]1CCOC12CN(Cc1ccc<mask_1:4>F)C2<mask_1:4> | 3 | 25 | 4 | cc1 | 4 | COC[C@@H]1CCOC12CN(Cc1ccccc1CF)C2 | COC[C@@H]1CCOC12CN(Cc1ccccc1F)C2 | cc1C |
<|startoftext|><L>COC[C@@H]1CCOC12CN(Cc1cccc<mask_1:4>1F)C2<mask_1:4> | 1 | 26 | 4 | c | 4 | COC[C@@H]1CCOC12CN(Cc1cccc(F)c1F)C2 | COC[C@@H]1CCOC12CN(Cc1ccccc1F)C2 | (F)c |
<|startoftext|><L>COC[C@@H]1CCOC12CN<mask_1:3>Cc1ccccc1F)C2<mask_1:3> | 1 | 18 | 3 | ( | 3 | COC[C@@H]1CCOC12CN(CCCc1ccccc1F)C2 | COC[C@@H]1CCOC12CN(Cc1ccccc1F)C2 | (CC |
<|startoftext|><L>COC[C@@H]1CCOC12CN(Cc1c<mask_1:1>cc1F)C2<mask_1:1> | 2 | 23 | 1 | cc | 1 | COC[C@@H]1CCOC12CN(Cc1cscc1F)C2 | COC[C@@H]1CCOC12CN(Cc1ccccc1F)C2 | s |
<|startoftext|><L>COC[C@@H]1CC<mask_1:3>12CN(Cc1ccccc1F)C2<mask_1:3> | 2 | 12 | 3 | OC | 3 | COC[C@@H]1CCCOC12CN(Cc1ccccc1F)C2 | COC[C@@H]1CCOC12CN(Cc1ccccc1F)C2 | COC |
<|startoftext|><L><mask_1:4>C[C@@H]1CCOC12CN(Cc1ccccc1F)C2<mask_1:4> | 2 | 0 | 4 | CO | 4 | CCOCC[C@@H]1CCOC12CN(Cc1ccccc1F)C2 | COC[C@@H]1CCOC12CN(Cc1ccccc1F)C2 | CCOC |
<|startoftext|><L>COC[C@@H]1CCOC12CN<mask_1:2>1ccccc1F)C2<mask_1:2> | 3 | 18 | 2 | (Cc | 2 | COC[C@@H]1CCOC12CN(c1ccccc1F)C2 | COC[C@@H]1CCOC12CN(Cc1ccccc1F)C2 | (c |
<|startoftext|><L>COC[C@@H]1CC<mask_1:4>C12CN(Cc1ccccc1F)C2<mask_1:4> | 1 | 12 | 4 | O | 4 | COC[C@@H]1CCN(C)C12CN(Cc1ccccc1F)C2 | COC[C@@H]1CCOC12CN(Cc1ccccc1F)C2 | N(C) |
<|startoftext|><L>COC[C@@H]<mask_1:2>OC12CN(Cc1ccccc1F)C2<mask_1:2> | 3 | 9 | 2 | 1CC | 2 | COC[C@@H]1COC12CN(Cc1ccccc1F)C2 | COC[C@@H]1CCOC12CN(Cc1ccccc1F)C2 | 1C |
<|startoftext|><L>CC[C@@](C)(<mask_1:6>)NC(=O)Nc1cccc(C#Cc2ccccn2)c1<mask_1:6> | 2 | 11 | 6 | CO | 6 | CC[C@@](C)(CC(C)C)NC(=O)Nc1cccc(C#Cc2ccccn2)c1 | CC[C@@](C)(CO)NC(=O)Nc1cccc(C#Cc2ccccn2)c1 | CC(C)C |
<|startoftext|><L>CC[C@@](C<mask_1:3>(CO)NC(=O)Nc1cccc(C#Cc2ccccn2)c1<mask_1:3> | 1 | 9 | 3 | ) | 3 | CC[C@@](C#N)(CO)NC(=O)Nc1cccc(C#Cc2ccccn2)c1 | CC[C@@](C)(CO)NC(=O)Nc1cccc(C#Cc2ccccn2)c1 | #N) |
<|startoftext|><L>CC[C@@](C)(CO)NC(=O)Nc1cccc(C#Cc2c<mask_1:4>cn2)c1<mask_1:4> | 2 | 34 | 4 | cc | 4 | CC[C@@](C)(CO)NC(=O)Nc1cccc(C#Cc2c[nH]cn2)c1 | CC[C@@](C)(CO)NC(=O)Nc1cccc(C#Cc2ccccn2)c1 | [nH] |
<|startoftext|><L>C<mask_1:4>](C)(CO)NC(=O)Nc1cccc(C#Cc2ccccn2)c1<mask_1:4> | 5 | 1 | 4 | C[C@@ | 4 | CC[C@](C)(CO)NC(=O)Nc1cccc(C#Cc2ccccn2)c1 | CC[C@@](C)(CO)NC(=O)Nc1cccc(C#Cc2ccccn2)c1 | C[C@ |
<|startoftext|><L>CC[C@@](C)(CO)NC(=O)Nc1cccc(C#Cc2cccc<mask_1:5>)c1<mask_1:5> | 2 | 37 | 5 | n2 | 5 | CC[C@@](C)(CO)NC(=O)Nc1cccc(C#Cc2cccc(F)c2)c1 | CC[C@@](C)(CO)NC(=O)Nc1cccc(C#Cc2ccccn2)c1 | (F)c2 |
<|startoftext|><L>CC[C@@<mask_1:2>O)NC(=O)Nc1cccc(C#Cc2ccccn2)c1<mask_1:2> | 6 | 6 | 2 | ](C)(C | 2 | CC[C@@](O)NC(=O)Nc1cccc(C#Cc2ccccn2)c1 | CC[C@@](C)(CO)NC(=O)Nc1cccc(C#Cc2ccccn2)c1 | ]( |
<|startoftext|><L>CC[C@@](C)(CO)NC(=O)Nc1cc<mask_1:5>#Cc2ccccn2)c1<mask_1:5> | 4 | 25 | 5 | cc(C | 5 | CC[C@@](C)(CO)NC(=O)Nc1cccc(CC#Cc2ccccn2)c1 | CC[C@@](C)(CO)NC(=O)Nc1cccc(C#Cc2ccccn2)c1 | cc(CC |
<|startoftext|><L>CC[C@@](C)(CO<mask_1:6>)NC(=O)Nc1cccc(C#Cc2ccccn2)c1<mask_1:6> | 0 | 13 | 6 | 6 | CC[C@@](C)(COC)C(=O)NC(=O)Nc1cccc(C#Cc2ccccn2)c1 | CC[C@@](C)(CO)NC(=O)Nc1cccc(C#Cc2ccccn2)c1 | C)C(=O |
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<|startoftext|><L>CC[C@@](C)(CO)NC(=O)Nc1cccc(C#Cc2cccc<mask_1:6>2)c1<mask_1:6> | 1 | 37 | 6 | n | 6 | CC[C@@](C)(CO)NC(=O)Nc1cccc(C#Cc2cccc(C#N)c2)c1 | CC[C@@](C)(CO)NC(=O)Nc1cccc(C#Cc2ccccn2)c1 | (C#N)c |
<|startoftext|><L><mask_1:6>[C@@](C)(CO)NC(=O)Nc1cccc(C#Cc2ccccn2)c1<mask_1:6> | 2 | 0 | 6 | CC | 6 | CC(C)C[C@@](C)(CO)NC(=O)Nc1cccc(C#Cc2ccccn2)c1 | CC[C@@](C)(CO)NC(=O)Nc1cccc(C#Cc2ccccn2)c1 | CC(C)C |
<|startoftext|><L>CC<mask_1:5>(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(Cl)c1<mask_1:5> | 3 | 2 | 5 | n1c | 5 | CCCCn1c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(Cl)c1 | CCn1c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(Cl)c1 | CCn1c |
<|startoftext|><L>CCn1c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(C<mask_1:7>1<mask_1:7> | 3 | 61 | 7 | l)c | 7 | CCn1c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(C(N)=O)c1 | CCn1c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(Cl)c1 | (N)=O)c |
<|startoftext|><L>CCn1c(S[C@H](C)C(=O)NC(=O)NC23CC4CC<mask_1:3>C(C4)C2)C3)nnc1-c1cccc(Cl)c1<mask_1:3> | 2 | 35 | 3 | (C | 3 | CCn1c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CCC(C4)C2)C3)nnc1-c1cccc(Cl)c1 | CCn1c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(Cl)c1 | (CC |
<|startoftext|><L>CCn1c<mask_1:2>S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(Cl)c1<mask_1:2> | 1 | 5 | 2 | ( | 2 | CCn1c(CS[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(Cl)c1 | CCn1c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(Cl)c1 | (C |
<|startoftext|><L>CCn1c(S[C@H]<mask_1:9>)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(Cl)c1<mask_1:9> | 2 | 12 | 9 | (C | 9 | CCn1c(S[C@H](C)C(C)(C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(Cl)c1 | CCn1c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(Cl)c1 | (C)C(C)(C |
<|startoftext|><L>CCn1c(S[C@H](C)C(=O)NC(=O)NC23CC4<mask_1:7>)C2)C3)nnc1-c1cccc(Cl)c1<mask_1:7> | 8 | 33 | 7 | CC(CC(C4 | 8 | CCn1c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(Cl)c1 | CCn1c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(Cl)c1 | CC(CC(C4 |
<|startoftext|><L>CCn1c(S[C@H](C)C(=O)N<mask_1:2>NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(Cl)c1<mask_1:2> | 5 | 21 | 2 | C(=O) | 2 | CCn1c(S[C@H](C)C(=O)NCCNC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(Cl)c1 | CCn1c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(Cl)c1 | CC |
<|startoftext|><L>CCn1c(S[C<mask_1:3>O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(Cl)c1<mask_1:3> | 9 | 9 | 3 | @H](C)C(= | 3 | CCn1c(S[CH](O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(Cl)c1 | CCn1c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(Cl)c1 | H]( |
<|startoftext|><L>CC<mask_1:8>S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(Cl)c1<mask_1:8> | 4 | 2 | 8 | n1c( | 8 | CCCCn1c(SCS[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(Cl)c1 | CCn1c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(Cl)c1 | CCn1c(SC |
<|startoftext|><L>CCn1c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1<mask_1:2>1<mask_1:2> | 9 | 55 | 2 | cccc(Cl)c | 2 | CCn1c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1co1 | CCn1c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(Cl)c1 | co |
<|startoftext|><L>CCN(CC)CCN<mask_1:3>=O)CCc1nncn1C<mask_1:3> | 2 | 10 | 3 | C( | 3 | CCN(CC)CCNCC(=O)CCc1nncn1C | CCN(CC)CCNC(=O)CCc1nncn1C | CC( |
<|startoftext|><L>CCN(CC)CCNC(=O)CCc<mask_1:3>nncn1C<mask_1:3> | 1 | 18 | 3 | 1 | 3 | CCN(CC)CCNC(=O)CCc1ccnncn1C | CCN(CC)CCNC(=O)CCc1nncn1C | 1cc |
<|startoftext|><L><mask_1:3>N(CC)CCNC(=O)CCc1nncn1C<mask_1:3> | 2 | 0 | 3 | CC | 3 | CCCN(CC)CCNC(=O)CCc1nncn1C | CCN(CC)CCNC(=O)CCc1nncn1C | CCC |
<|startoftext|><L>CCN(CC)CCN<mask_1:1>C(=O)CCc1nncn1C<mask_1:1> | 0 | 10 | 1 | 1 | CCN(CC)CCNCC(=O)CCc1nncn1C | CCN(CC)CCNC(=O)CCc1nncn1C | C |
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<|startoftext|><L>C<mask_1:3>(CC)CCNC(=O)CCc1nncn1C<mask_1:3> | 2 | 1 | 3 | CN | 3 | CCCN(CC)CCNC(=O)CCc1nncn1C | CCN(CC)CCNC(=O)CCc1nncn1C | CCN |
<|startoftext|><L>CC<mask_1:3>CC)CCNC(=O)CCc1nncn1C<mask_1:3> | 2 | 2 | 3 | N( | 3 | CCN(CCC)CCNC(=O)CCc1nncn1C | CCN(CC)CCNC(=O)CCc1nncn1C | N(C |
<|startoftext|><L>CCN(CC)CCNC(=O)CC<mask_1:1>ncn1C<mask_1:1> | 3 | 17 | 1 | c1n | 1 | CCN(CC)CCNC(=O)CC1ncn1C | CCN(CC)CCNC(=O)CCc1nncn1C | 1 |
<|startoftext|><L>CCN(CC)CCNC(=O)C<mask_1:2>nncn1C<mask_1:2> | 3 | 16 | 2 | Cc1 | 2 | CCN(CC)CCNC(=O)Cc1nncn1C | CCN(CC)CCNC(=O)CCc1nncn1C | c1 |
<|startoftext|><L>CCN(CC)CCN<mask_1:1>C(=O)CCc1nncn1C<mask_1:1> | 0 | 10 | 1 | 1 | CCN(CC)CCNCC(=O)CCc1nncn1C | CCN(CC)CCNC(=O)CCc1nncn1C | C |
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<|startoftext|><L>CCN(<mask_1:1>)CCNC(=O)CCc1nncn1C<mask_1:1> | 2 | 4 | 1 | CC | 1 | CCN(C)CCNC(=O)CCc1nncn1C | CCN(CC)CCNC(=O)CCc1nncn1C | C |
<|startoftext|><L>C<mask_1:3>C)COCCC(=O)Nc1ccc(-c2csnn2)cc1<mask_1:3> | 2 | 1 | 3 | C( | 3 | C=C(C)COCCC(=O)Nc1ccc(-c2csnn2)cc1 | CC(C)COCCC(=O)Nc1ccc(-c2csnn2)cc1 | =C( |
<|startoftext|><L>CC<mask_1:1>COCCC(=O)Nc1ccc(-c2csnn2)cc1<mask_1:1> | 3 | 2 | 1 | (C) | 1 | CCCCOCCC(=O)Nc1ccc(-c2csnn2)cc1 | CC(C)COCCC(=O)Nc1ccc(-c2csnn2)cc1 | C |
<|startoftext|><L>CC(C)CO<mask_1:3>=O)Nc1ccc(-c2csnn2)cc1<mask_1:3> | 4 | 7 | 3 | CCC( | 3 | CC(C)COCC(=O)Nc1ccc(-c2csnn2)cc1 | CC(C)COCCC(=O)Nc1ccc(-c2csnn2)cc1 | CC( |
<|startoftext|><L>CC(C)COCCC(=O)<mask_1:1>1ccc(-c2csnn2)cc1<mask_1:1> | 2 | 14 | 1 | Nc | 1 | CC(C)COCCC(=O)c1ccc(-c2csnn2)cc1 | CC(C)COCCC(=O)Nc1ccc(-c2csnn2)cc1 | c |
<|startoftext|><L><mask_1:1>(C)COCCC(=O)Nc1ccc(-c2csnn2)cc1<mask_1:1> | 2 | 0 | 1 | CC | 1 | C(C)COCCC(=O)Nc1ccc(-c2csnn2)cc1 | CC(C)COCCC(=O)Nc1ccc(-c2csnn2)cc1 | C |
<|startoftext|><L>CC(C)CO<mask_1:2>CC(=O)Nc1ccc(-c2csnn2)cc1<mask_1:2> | 1 | 7 | 2 | C | 2 | CC(C)COCCCC(=O)Nc1ccc(-c2csnn2)cc1 | CC(C)COCCC(=O)Nc1ccc(-c2csnn2)cc1 | CC |
<|startoftext|><L>CC(C)C<mask_1:4>CC(=O)Nc1ccc(-c2csnn2)cc1<mask_1:4> | 2 | 6 | 4 | OC | 4 | CC(C)C(=O)CC(=O)Nc1ccc(-c2csnn2)cc1 | CC(C)COCCC(=O)Nc1ccc(-c2csnn2)cc1 | (=O) |
<|startoftext|><L>CC(C)CO<mask_1:3>C(=O)Nc1ccc(-c2csnn2)cc1<mask_1:3> | 2 | 7 | 3 | CC | 3 | CC(C)COCCNC(=O)Nc1ccc(-c2csnn2)cc1 | CC(C)COCCC(=O)Nc1ccc(-c2csnn2)cc1 | CCN |
<|startoftext|><L>CC(C)C<mask_1:2>(=O)Nc1ccc(-c2csnn2)cc1<mask_1:2> | 4 | 6 | 2 | OCCC | 2 | CC(C)CNC(=O)Nc1ccc(-c2csnn2)cc1 | CC(C)COCCC(=O)Nc1ccc(-c2csnn2)cc1 | NC |
<|startoftext|><L>CC(C)COCCC<mask_1:3>Nc1ccc(-c2csnn2)cc1<mask_1:3> | 4 | 10 | 3 | (=O) | 3 | CC(C)COCCCOCCNc1ccc(-c2csnn2)cc1 | CC(C)COCCC(=O)Nc1ccc(-c2csnn2)cc1 | OCC |
<|startoftext|><L>CCOc1ccc(CNC<mask_1:1>CN(c2cccc(C)c2)S(C)(=O)=O)cc1OCC<mask_1:1> | 6 | 12 | 1 | (=O)CC | 1 | CCOc1ccc(CNCCCN(c2cccc(C)c2)S(C)(=O)=O)cc1OCC | CCOc1ccc(CNC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)cc1OCC | C |
<|startoftext|><L>CCOc1ccc(CNC(=O)CCCN(c2cccc<mask_1:5>2)S(C)(=O)=O)cc1OCC<mask_1:5> | 4 | 27 | 5 | (C)c | 5 | CCOc1ccc(CNC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)cc1OCC | CCOc1ccc(CNC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)cc1OCC | (Cl)c |
<|startoftext|><L>CCOc1ccc(CNC(=O)CCCN(c2cccc(C)c2)S(C)<mask_1:7>)cc1OCC<mask_1:7> | 6 | 37 | 7 | (=O)=O | 6 | CCOc1ccc(CNC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)cc1OCC | CCOc1ccc(CNC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)cc1OCC | (=O)=O |
<|startoftext|><L>CCOc1ccc(CNC(=O)CCCN(c2cccc(C)c2)S(C<mask_1:5>)cc1OCC<mask_1:5> | 7 | 36 | 5 | )(=O)=O | 5 | CCOc1ccc(CNC(=O)CCCN(c2cccc(C)c2)S(C)(=O))cc1OCC | CCOc1ccc(CNC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)cc1OCC | )(=O) |
<|startoftext|><L>CCOc1ccc(CNC(=O)CCCN(c2cccc(C)c2)S(C<mask_1:5>)cc1OCC<mask_1:5> | 7 | 36 | 5 | )(=O)=O | 5 | CCOc1ccc(CNC(=O)CCCN(c2cccc(C)c2)S(C)(=O))cc1OCC | CCOc1ccc(CNC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)cc1OCC | )(=O) |
<|startoftext|><L>CCOc1ccc(CNC(=O)CCCN(c2cccc(C)<mask_1:5>(=O)=O)cc1OCC<mask_1:5> | 7 | 30 | 5 | c2)S(C) | 5 | CCOc1ccc(CNC(=O)CCCN(c2cccc(C)c2C)S(=O)=O)cc1OCC | CCOc1ccc(CNC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)cc1OCC | c2C)S |
<|startoftext|><L>CCOc1ccc(CNC(=O)C<mask_1:7>N(c2cccc(C)c2)S(C)(=O)=O)cc1OCC<mask_1:7> | 2 | 17 | 7 | CC | 7 | CCOc1ccc(CNC(=O)CCCC(=O)N(c2cccc(C)c2)S(C)(=O)=O)cc1OCC | CCOc1ccc(CNC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)cc1OCC | CCC(=O) |
<|startoftext|><L>CCOc1ccc(CNC(=O)CCCN(c2cc<mask_1:5>)c2)S(C)(=O)=O)cc1OCC<mask_1:5> | 4 | 25 | 5 | cc(C | 5 | CCOc1ccc(CNC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)cc1OCC | CCOc1ccc(CNC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)cc1OCC | cc(Cl |
<|startoftext|><L>CCOc1ccc(CNC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)cc1O<mask_1:5>CC<mask_1:5> | 0 | 48 | 5 | 5 | CCOc1ccc(CNC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)cc1OCC(C)CC | CCOc1ccc(CNC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)cc1OCC | CC(C) |
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<|startoftext|><L>CCOc1ccc(CNC(=O)CCCN(c2cccc(C<mask_1:7>)c2)S(C)(=O)=O)cc1OCC<mask_1:7> | 0 | 29 | 7 | 7 | CCOc1ccc(CNC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1OCC | CCOc1ccc(CNC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)cc1OCC | (F)(F)F |