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stringlengths 49
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| first_mask_count
int64 0
16
| first_start_index
int64 0
216
| 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
233
| original_smiles
stringlengths 12
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| generated_tokens
stringlengths 0
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|---|---|---|---|---|---|---|---|---|
<|startoftext|><L>O=C(<mask_1:5>1CC1)N1CC[C@@H]2OCCC[C@]2(COc2cccnc2)C1<mask_1:5> | 2 | 4 | 5 | CC | 5 | O=C(NCCCC1CC1)N1CC[C@@H]2OCCC[C@]2(COc2cccnc2)C1 | O=C(CC1CC1)N1CC[C@@H]2OCCC[C@]2(COc2cccnc2)C1 | NCCCC |
<|startoftext|><L>O=C(CC1CC1)N1CC[C@<mask_1:4>CC[C@]2(COc2cccnc2)C1<mask_1:4> | 6 | 18 | 4 | @H]2OC | 4 | O=C(CC1CC1)N1CC[C@H]2OCC[C@]2(COc2cccnc2)C1 | O=C(CC1CC1)N1CC[C@@H]2OCCC[C@]2(COc2cccnc2)C1 | H]2O |
<|startoftext|><L>O<mask_1:6>1CC1)N1CC[C@@H]2OCCC[C@]2(COc2cccnc2)C1<mask_1:6> | 5 | 1 | 6 | =C(CC | 6 | O=C(CCC1CC1)N1CC[C@@H]2OCCC[C@]2(COc2cccnc2)C1 | O=C(CC1CC1)N1CC[C@@H]2OCCC[C@]2(COc2cccnc2)C1 | =C(CCC |
<|startoftext|><L>O=C(CC<mask_1:1>)N1CC[C@@H]2OCCC[C@]2(COc2cccnc2)C1<mask_1:1> | 4 | 6 | 1 | 1CC1 | 1 | O=C(CCO)N1CC[C@@H]2OCCC[C@]2(COc2cccnc2)C1 | O=C(CC1CC1)N1CC[C@@H]2OCCC[C@]2(COc2cccnc2)C1 | O |
<|startoftext|><L>O=C(CC1CC1)N1CC[C@@H]<mask_1:5>CC[C@]2(COc2cccnc2)C1<mask_1:5> | 3 | 21 | 5 | 2OC | 5 | O=C(CC1CC1)N1CC[C@@H]2CN=CCC[C@]2(COc2cccnc2)C1 | O=C(CC1CC1)N1CC[C@@H]2OCCC[C@]2(COc2cccnc2)C1 | 2CN=C |
<|startoftext|><L>O=C<mask_1:2>CC1CC1)N1CC[C@@H]2OCCC[C@]2(COc2cccnc2)C1<mask_1:2> | 1 | 3 | 2 | ( | 2 | O=C(NCC1CC1)N1CC[C@@H]2OCCC[C@]2(COc2cccnc2)C1 | O=C(CC1CC1)N1CC[C@@H]2OCCC[C@]2(COc2cccnc2)C1 | (N |
<|startoftext|><L>O=C(CC1CC<mask_1:5>N1CC[C@@H]2OCCC[C@]2(COc2cccnc2)C1<mask_1:5> | 2 | 9 | 5 | 1) | 5 | O=C(CC1CCCCC1)N1CC[C@@H]2OCCC[C@]2(COc2cccnc2)C1 | O=C(CC1CC1)N1CC[C@@H]2OCCC[C@]2(COc2cccnc2)C1 | CCC1) |
<|startoftext|><L>O=C(C<mask_1:2>1CC1)N1CC[C@@H]2OCCC[C@]2(COc2cccnc2)C1<mask_1:2> | 1 | 5 | 2 | C | 2 | O=C(COC1CC1)N1CC[C@@H]2OCCC[C@]2(COc2cccnc2)C1 | O=C(CC1CC1)N1CC[C@@H]2OCCC[C@]2(COc2cccnc2)C1 | OC |
<|startoftext|><L>O=C(CC1CC1)N1CC[C@@H]2OCCC[C@]2(COc2<mask_1:3>c2)C1<mask_1:3> | 4 | 36 | 3 | cccn | 3 | O=C(CC1CC1)N1CC[C@@H]2OCCC[C@]2(COc2ccsc2)C1 | O=C(CC1CC1)N1CC[C@@H]2OCCC[C@]2(COc2cccnc2)C1 | ccs |
<|startoftext|><L>O=C(CC1C<mask_1:5>N1CC[C@@H]2OCCC[C@]2(COc2cccnc2)C1<mask_1:5> | 3 | 8 | 5 | C1) | 5 | O=C(CC1CCCC1)N1CC[C@@H]2OCCC[C@]2(COc2cccnc2)C1 | O=C(CC1CC1)N1CC[C@@H]2OCCC[C@]2(COc2cccnc2)C1 | CCC1) |
<|startoftext|><L>COc1ccc(S(=O)(=<mask_1:5>[C@@H]2CCCN(C(=O)Cc3cccnc3)C2)cc1<mask_1:5> | 4 | 15 | 5 | O)NC | 5 | COc1ccc(S(=O)(=O)NCC[C@@H]2CCCN(C(=O)Cc3cccnc3)C2)cc1 | COc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)Cc3cccnc3)C2)cc1 | O)NCC |
<|startoftext|><L>COc1ccc(S(=O)(=O)N<mask_1:5>]2CCCN(C(=O)Cc3cccnc3)C2)cc1<mask_1:5> | 6 | 18 | 5 | C[C@@H | 5 | COc1ccc(S(=O)(=O)N[C@@H]2CCCN(C(=O)Cc3cccnc3)C2)cc1 | COc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)Cc3cccnc3)C2)cc1 | [C@@H |
<|startoftext|><L>COc1ccc(S(=O)(=O)NC[C@@H]2C<mask_1:4>O)Cc3cccnc3)C2)cc1<mask_1:4> | 7 | 27 | 4 | CCN(C(= | 4 | COc1ccc(S(=O)(=O)NC[C@@H]2CN(C(O)Cc3cccnc3)C2)cc1 | COc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)Cc3cccnc3)C2)cc1 | N(C( |
<|startoftext|><L>COc1ccc(S(=O)<mask_1:2>=O)NC[C@@H]2CCCN(C(=O)Cc3cccnc3)C2)cc1<mask_1:2> | 1 | 13 | 2 | ( | 2 | COc1ccc(S(=O)(N=O)NC[C@@H]2CCCN(C(=O)Cc3cccnc3)C2)cc1 | COc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)Cc3cccnc3)C2)cc1 | (N |
<|startoftext|><L>COc1ccc(S(=O)(=O)NC[C@@H]2<mask_1:7>(=O)Cc3cccnc3)C2)cc1<mask_1:7> | 6 | 26 | 7 | CCCN(C | 7 | COc1ccc(S(=O)(=O)NC[C@@H]2CCCN(CC(=O)Cc3cccnc3)C2)cc1 | COc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)Cc3cccnc3)C2)cc1 | CCCN(CC |
<|startoftext|><L>COc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C<mask_1:3>c3cccnc3)C2)cc1<mask_1:3> | 5 | 32 | 3 | (=O)C | 3 | COc1ccc(S(=O)(=O)NC[C@@H]2CCCN(CCSCc3cccnc3)C2)cc1 | COc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)Cc3cccnc3)C2)cc1 | CSC |
<|startoftext|><L>COc1ccc(S(=O)(<mask_1:7>)NC[C@@H]2CCCN(C(=O)Cc3cccnc3)C2)cc1<mask_1:7> | 2 | 14 | 7 | =O | 7 | COc1ccc(S(=O)(=O)C(=O)NC[C@@H]2CCCN(C(=O)Cc3cccnc3)C2)cc1 | COc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)Cc3cccnc3)C2)cc1 | =O)C(=O |
<|startoftext|><L>COc<mask_1:7>c(S(=O)(=O)NC[C@@H]2CCCN(C(=O)Cc3cccnc3)C2)cc1<mask_1:7> | 3 | 3 | 7 | 1cc | 7 | COc1cc(Cl)c(S(=O)(=O)NC[C@@H]2CCCN(C(=O)Cc3cccnc3)C2)cc1 | COc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)Cc3cccnc3)C2)cc1 | 1cc(Cl) |
<|startoftext|><L>COc1ccc(S(=O)<mask_1:7>C[C@@H]2CCCN(C(=O)Cc3cccnc3)C2)cc1<mask_1:7> | 5 | 13 | 7 | (=O)N | 7 | COc1ccc(S(=O)(=O)NCCC[C@@H]2CCCN(C(=O)Cc3cccnc3)C2)cc1 | COc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)Cc3cccnc3)C2)cc1 | (=O)NCC |
<|startoftext|><L>COc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)Cc3cccnc<mask_1:2>2)cc1<mask_1:2> | 3 | 44 | 2 | 3)C | 2 | COc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)Cc3cccnc3)2)cc1 | COc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)Cc3cccnc3)C2)cc1 | 3) |
<|startoftext|><L>CC(C)[<mask_1:4>(Cn1nccn1)NS(=O)(=O)/C=C/c1ccccc1<mask_1:4> | 5 | 6 | 4 | C@@H] | 4 | CC(C)[C@H](Cn1nccn1)NS(=O)(=O)/C=C/c1ccccc1 | CC(C)[C@@H](Cn1nccn1)NS(=O)(=O)/C=C/c1ccccc1 | C@H] |
<|startoftext|><L>CC(C)[C@@H](Cn1nccn1)NS(=O)(=O)/C=C/c1c<mask_1:6>c1<mask_1:6> | 3 | 39 | 6 | ccc | 6 | CC(C)[C@@H](Cn1nccn1)NS(=O)(=O)/C=C/c1ccc(F)cc1 | CC(C)[C@@H](Cn1nccn1)NS(=O)(=O)/C=C/c1ccccc1 | cc(F)c |
<|startoftext|><L>CC(C)[C@@H](Cn1ncc<mask_1:6>)NS(=O)(=O)/C=C/c1ccccc1<mask_1:6> | 2 | 18 | 6 | n1 | 6 | CC(C)[C@@H](Cn1nccn1)C(N)NS(=O)(=O)/C=C/c1ccccc1 | CC(C)[C@@H](Cn1nccn1)NS(=O)(=O)/C=C/c1ccccc1 | n1)C(N |
<|startoftext|><L>CC<mask_1:6>[C@@H](Cn1nccn1)NS(=O)(=O)/C=C/c1ccccc1<mask_1:6> | 3 | 2 | 6 | (C) | 6 | CCOC(=O)[C@@H](Cn1nccn1)NS(=O)(=O)/C=C/c1ccccc1 | CC(C)[C@@H](Cn1nccn1)NS(=O)(=O)/C=C/c1ccccc1 | OC(=O) |
<|startoftext|><L>CC(C)[C@@H](Cn1nccn1)NS(=O)(=<mask_1:4>/c1ccccc1<mask_1:4> | 6 | 29 | 4 | O)/C=C | 4 | CC(C)[C@@H](Cn1nccn1)NS(=O)(=O)/C/c1ccccc1 | CC(C)[C@@H](Cn1nccn1)NS(=O)(=O)/C=C/c1ccccc1 | O)/C |
<|startoftext|><L>CC(C)[C@@H](Cn1nccn1)NS(=O)(=O)/C=C/c1ccc<mask_1:4>c1<mask_1:4> | 1 | 41 | 4 | c | 4 | CC(C)[C@@H](Cn1nccn1)NS(=O)(=O)/C=C/c1ccc(F)cc1 | CC(C)[C@@H](Cn1nccn1)NS(=O)(=O)/C=C/c1ccccc1 | (F)c |
<|startoftext|><L>CC(C)[C@@H](Cn1nccn1)NS(=O)(=O)/C=C/c1c<mask_1:3>cccc1<mask_1:3> | 0 | 39 | 3 | 3 | CC(C)[C@@H](Cn1nccn1)NS(=O)(=O)/C=C/c1c(F)cccc1 | CC(C)[C@@H](Cn1nccn1)NS(=O)(=O)/C=C/c1ccccc1 | (F) |
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<|startoftext|><L>CC(C)[C@@H](Cn1nccn1)NS(=O)(=O)/C<mask_1:2>c1ccccc1<mask_1:2> | 3 | 33 | 2 | =C/ | 2 | CC(C)[C@@H](Cn1nccn1)NS(=O)(=O)/C=Cc1ccccc1 | CC(C)[C@@H](Cn1nccn1)NS(=O)(=O)/C=C/c1ccccc1 | =C |
<|startoftext|><L>CC(C)[C@@H](Cn1nccn1)NS(=O)(=O)/C=C/<mask_1:4>1ccccc1<mask_1:4> | 1 | 36 | 4 | c | 4 | CC(C)[C@@H](Cn1nccn1)NS(=O)(=O)/C=C/C=Cc1ccccc1 | CC(C)[C@@H](Cn1nccn1)NS(=O)(=O)/C=C/c1ccccc1 | C=Cc |
<|startoftext|><L>CC(C)[C@@H](Cn1nccn1)NS(=O)(=O)/C=C/c1ccc<mask_1:6>1<mask_1:6> | 2 | 41 | 6 | cc | 6 | CC(C)[C@@H](Cn1nccn1)NS(=O)(=O)/C=C/c1ccc(Cl)cc1 | CC(C)[C@@H](Cn1nccn1)NS(=O)(=O)/C=C/c1ccccc1 | (Cl)cc |
<|startoftext|><L>O=C(Oc1ccc2c(c1)[C@H]1C=C<mask_1:7>C@H](C(=O)O)N2)c1ccc(Cl)cc1Cl<mask_1:7> | 9 | 25 | 7 | C[C@@H]1[ | 7 | O=C(Oc1ccc2c(c1)[C@H]1C=C[C@H]1[C@H](C(=O)O)N2)c1ccc(Cl)cc1Cl | O=C(Oc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=O)O)N2)c1ccc(Cl)cc1Cl | [C@H]1[ |
<|startoftext|><L>O=C(Oc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=O)O)N2)c1cc<mask_1:7>Cl<mask_1:7> | 8 | 53 | 7 | c(Cl)cc1 | 7 | O=C(Oc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=O)O)N2)c1ccc(F)cc1Cl | O=C(Oc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=O)O)N2)c1ccc(Cl)cc1Cl | c(F)cc1 |
<|startoftext|><L>O=C(Oc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H]<mask_1:4>C(=O)O)N2)c1ccc(Cl)cc1Cl<mask_1:4> | 1 | 38 | 4 | ( | 4 | O=C(Oc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C=CC(=O)O)N2)c1ccc(Cl)cc1Cl | O=C(Oc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=O)O)N2)c1ccc(Cl)cc1Cl | (C=C |
<|startoftext|><L>O=C(Oc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H]<mask_1:8>O)O)N2)c1ccc(Cl)cc1Cl<mask_1:8> | 4 | 38 | 8 | (C(= | 8 | O=C(Oc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=O)C(O)O)N2)c1ccc(Cl)cc1Cl | O=C(Oc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=O)O)N2)c1ccc(Cl)cc1Cl | (C(=O)C( |
<|startoftext|><L>O=C(Oc1ccc2c(c1)[C@H]1C=CC[C@@H]<mask_1:5>(C(=O)O)N2)c1ccc(Cl)cc1Cl<mask_1:5> | 6 | 32 | 5 | 1[C@H] | 5 | O=C(Oc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@](C(=O)O)N2)c1ccc(Cl)cc1Cl | O=C(Oc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=O)O)N2)c1ccc(Cl)cc1Cl | 1[C@] |
<|startoftext|><L>O=C(Oc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=O)O<mask_1:9>2)c1ccc(Cl)cc1Cl<mask_1:9> | 2 | 45 | 9 | )N | 9 | O=C(Oc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=O)O)N1CCOCC12)c1ccc(Cl)cc1Cl | O=C(Oc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=O)O)N2)c1ccc(Cl)cc1Cl | )N1CCOCC1 |
<|startoftext|><L>O=C(Oc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=<mask_1:9>O)O)N2)c1ccc(Cl)cc1Cl<mask_1:9> | 0 | 42 | 9 | 9 | O=C(Oc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=O)NCCCC(=O)O)N2)c1ccc(Cl)cc1Cl | O=C(Oc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=O)O)N2)c1ccc(Cl)cc1Cl | O)NCCCC(= |
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<|startoftext|><L>O=C(Oc1ccc2c(c1)[C<mask_1:2>C=CC[C@@H]1[C@H](C(=O)O)N2)c1ccc(Cl)cc1Cl<mask_1:2> | 4 | 18 | 2 | @H]1 | 2 | O=C(Oc1ccc2c(c1)[C]1C=CC[C@@H]1[C@H](C(=O)O)N2)c1ccc(Cl)cc1Cl | O=C(Oc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=O)O)N2)c1ccc(Cl)cc1Cl | ]1 |
<|startoftext|><L>O=C(Oc1ccc2c(c1)[C@H]1C=CC[C@@H<mask_1:7>C(=O)O)N2)c1ccc(Cl)cc1Cl<mask_1:7> | 8 | 31 | 7 | ]1[C@H]( | 8 | O=C(Oc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=O)O)N2)c1ccc(Cl)cc1Cl | O=C(Oc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=O)O)N2)c1ccc(Cl)cc1Cl | ]1[C@H]( |
<|startoftext|><L>O<mask_1:9>Oc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=O)O)N2)c1ccc(Cl)cc1Cl<mask_1:9> | 3 | 1 | 9 | =C( | 9 | O=C(NC(=O)Oc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=O)O)N2)c1ccc(Cl)cc1Cl | O=C(Oc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=O)O)N2)c1ccc(Cl)cc1Cl | =C(NC(=O) |
<|startoftext|><L>C[C@H](NC(=O)N1<mask_1:1>CC1)c1nc(-c2ccc(Cl)cc2)no1<mask_1:1> | 4 | 15 | 1 | CCCN | 1 | C[C@H](NC(=O)N1CCC1)c1nc(-c2ccc(Cl)cc2)no1 | C[C@H](NC(=O)N1CCCNCC1)c1nc(-c2ccc(Cl)cc2)no1 | C |
<|startoftext|><L>C[C@H](NC(=O)N1CCCNCC1)c1nc(-c2ccc(Cl)c<mask_1:3>c2)no1<mask_1:3> | 0 | 39 | 3 | 3 | C[C@H](NC(=O)N1CCCNCC1)c1nc(-c2ccc(Cl)c(F)c2)no1 | C[C@H](NC(=O)N1CCCNCC1)c1nc(-c2ccc(Cl)cc2)no1 | (F) |
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<|startoftext|><L>C[C@H](NC(=O)N1CCCNCC1<mask_1:5>nc(-c2ccc(Cl)cc2)no1<mask_1:5> | 3 | 22 | 5 | )c1 | 5 | C[C@H](NC(=O)N1CCCNCC1)CCc1nc(-c2ccc(Cl)cc2)no1 | C[C@H](NC(=O)N1CCCNCC1)c1nc(-c2ccc(Cl)cc2)no1 | )CCc1 |
<|startoftext|><L>C[C@H](NC(=O)N1CCCNCC1)c1nc(-c2ccc(Cl)cc<mask_1:2>)no1<mask_1:2> | 1 | 40 | 2 | 2 | 2 | C[C@H](NC(=O)N1CCCNCC1)c1nc(-c2ccc(Cl)cc2F)no1 | C[C@H](NC(=O)N1CCCNCC1)c1nc(-c2ccc(Cl)cc2)no1 | 2F |
<|startoftext|><L>C[C@H](NC(=O)N1CCCNC<mask_1:5>)c1nc(-c2ccc(Cl)cc2)no1<mask_1:5> | 2 | 20 | 5 | C1 | 5 | C[C@H](NC(=O)N1CCCNCCC1=O)c1nc(-c2ccc(Cl)cc2)no1 | C[C@H](NC(=O)N1CCCNCC1)c1nc(-c2ccc(Cl)cc2)no1 | CC1=O |
<|startoftext|><L>C[C@H](NC(=O)N<mask_1:6>CCNCC1)c1nc(-c2ccc(Cl)cc2)no1<mask_1:6> | 2 | 14 | 6 | 1C | 6 | C[C@H](NC(=O)NCCCN1CCCNCC1)c1nc(-c2ccc(Cl)cc2)no1 | C[C@H](NC(=O)N1CCCNCC1)c1nc(-c2ccc(Cl)cc2)no1 | CCCN1C |
<|startoftext|><L>C[C@<mask_1:5>=O)N1CCCNCC1)c1nc(-c2ccc(Cl)cc2)no1<mask_1:5> | 6 | 4 | 5 | H](NC( | 5 | C[C@H](C(=O)N1CCCNCC1)c1nc(-c2ccc(Cl)cc2)no1 | C[C@H](NC(=O)N1CCCNCC1)c1nc(-c2ccc(Cl)cc2)no1 | H](C( |
<|startoftext|><L>C[C@H](NC(=O)<mask_1:4>CCCNCC1)c1nc(-c2ccc(Cl)cc2)no1<mask_1:4> | 2 | 13 | 4 | N1 | 4 | C[C@H](NC(=O)CCN1CCCNCC1)c1nc(-c2ccc(Cl)cc2)no1 | C[C@H](NC(=O)N1CCCNCC1)c1nc(-c2ccc(Cl)cc2)no1 | CCN1 |
<|startoftext|><L>C[C@H](NC(=O)<mask_1:4>1CCCNCC1)c1nc(-c2ccc(Cl)cc2)no1<mask_1:4> | 1 | 13 | 4 | N | 4 | C[C@H](NC(=O)[C@]1CCCNCC1)c1nc(-c2ccc(Cl)cc2)no1 | C[C@H](NC(=O)N1CCCNCC1)c1nc(-c2ccc(Cl)cc2)no1 | [C@] |
<|startoftext|><L>C[C@H](NC(=O)N1CCCN<mask_1:1>)c1nc(-c2ccc(Cl)cc2)no1<mask_1:1> | 3 | 19 | 1 | CC1 | 1 | C[C@H](NC(=O)N1CCCN1)c1nc(-c2ccc(Cl)cc2)no1 | C[C@H](NC(=O)N1CCCNCC1)c1nc(-c2ccc(Cl)cc2)no1 | 1 |
<|startoftext|><L>O=C(NCc1cccc(C(F)(F)F)n1)[C@@H]1CC(c2ccc<mask_1:6>)=NO1<mask_1:6> | 3 | 40 | 6 | cc2 | 6 | O=C(NCc1cccc(C(F)(F)F)n1)[C@@H]1CC(c2ccc(F)cc2)=NO1 | O=C(NCc1cccc(C(F)(F)F)n1)[C@@H]1CC(c2ccccc2)=NO1 | (F)cc2 |
<|startoftext|><L>O=C(NCc1cccc(C(F)(F)F)n1)[C@@H]1CC(c2cccc<mask_1:5>NO1<mask_1:5> | 4 | 41 | 5 | c2)= | 5 | O=C(NCc1cccc(C(F)(F)F)n1)[C@@H]1CC(c2ccccc2)=NNO1 | O=C(NCc1cccc(C(F)(F)F)n1)[C@@H]1CC(c2ccccc2)=NO1 | c2)=N |
<|startoftext|><L>O=C(N<mask_1:3>(C(F)(F)F)n1)[C@@H]1CC(c2ccccc2)=NO1<mask_1:3> | 7 | 5 | 3 | Cc1cccc | 3 | O=C(Nn1c(C(F)(F)F)n1)[C@@H]1CC(c2ccccc2)=NO1 | O=C(NCc1cccc(C(F)(F)F)n1)[C@@H]1CC(c2ccccc2)=NO1 | n1c |
<|startoftext|><L>O=C(NCc1cccc(C(F)(F)F)n1)[C@@H]1C<mask_1:2>2ccccc2)=NO1<mask_1:2> | 3 | 33 | 2 | C(c | 2 | O=C(NCc1cccc(C(F)(F)F)n1)[C@@H]1C(c2ccccc2)=NO1 | O=C(NCc1cccc(C(F)(F)F)n1)[C@@H]1CC(c2ccccc2)=NO1 | (c |
<|startoftext|><L>O=C(NCc1cccc(<mask_1:1>F)n1)[C@@H]1CC(c2ccccc2)=NO1<mask_1:1> | 7 | 13 | 1 | C(F)(F) | 1 | O=C(NCc1cccc(CF)n1)[C@@H]1CC(c2ccccc2)=NO1 | O=C(NCc1cccc(C(F)(F)F)n1)[C@@H]1CC(c2ccccc2)=NO1 | C |
<|startoftext|><L>O=C(NCc1cccc(C(<mask_1:1>)F)n1)[C@@H]1CC(c2ccccc2)=NO1<mask_1:1> | 4 | 15 | 1 | F)(F | 1 | O=C(NCc1cccc(C(F)F)n1)[C@@H]1CC(c2ccccc2)=NO1 | O=C(NCc1cccc(C(F)(F)F)n1)[C@@H]1CC(c2ccccc2)=NO1 | F |
<|startoftext|><L>O<mask_1:2>C(NCc1cccc(C(F)(F)F)n1)[C@@H]1CC(c2ccccc2)=NO1<mask_1:2> | 1 | 1 | 2 | = | 2 | O=CC(NCc1cccc(C(F)(F)F)n1)[C@@H]1CC(c2ccccc2)=NO1 | O=C(NCc1cccc(C(F)(F)F)n1)[C@@H]1CC(c2ccccc2)=NO1 | =C |
<|startoftext|><L>O=C(NCc1<mask_1:6>c(C(F)(F)F)n1)[C@@H]1CC(c2ccccc2)=NO1<mask_1:6> | 3 | 8 | 6 | ccc | 6 | O=C(NCc1cc(O)nc(C(F)(F)F)n1)[C@@H]1CC(c2ccccc2)=NO1 | O=C(NCc1cccc(C(F)(F)F)n1)[C@@H]1CC(c2ccccc2)=NO1 | cc(O)n |
<|startoftext|><L>O=C(NCc1cccc(C(F)(F)F)n1)<mask_1:2>H]1CC(c2ccccc2)=NO1<mask_1:2> | 4 | 25 | 2 | [C@@ | 2 | O=C(NCc1cccc(C(F)(F)F)n1)[CH]1CC(c2ccccc2)=NO1 | O=C(NCc1cccc(C(F)(F)F)n1)[C@@H]1CC(c2ccccc2)=NO1 | [C |
<|startoftext|><L>O=C(NCc1cccc(C(F)<mask_1:5>(F)F)n1)[C@@H]1CC(c2ccccc2)=NO1<mask_1:5> | 0 | 17 | 5 | 5 | O=C(NCc1cccc(C(F)(F)OC(F)F)n1)[C@@H]1CC(c2ccccc2)=NO1 | O=C(NCc1cccc(C(F)(F)F)n1)[C@@H]1CC(c2ccccc2)=NO1 | (F)OC |
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<|startoftext|><L>CC(C)CC(=O)N1CCC(NC(=O)/C=C/c2ccc(<mask_1:3>N)cc2)CC1<mask_1:3> | 2 | 34 | 3 | C# | 3 | CC(C)CC(=O)N1CCC(NC(=O)/C=C/c2ccc(OCCN)cc2)CC1 | CC(C)CC(=O)N1CCC(NC(=O)/C=C/c2ccc(C#N)cc2)CC1 | OCC |
<|startoftext|><L>CC(C)CC(=O)N1CCC(NC(=O)/C=C/c2ccc<mask_1:4>N)cc2)CC1<mask_1:4> | 3 | 33 | 4 | (C# | 4 | CC(C)CC(=O)N1CCC(NC(=O)/C=C/c2ccc(CC#N)cc2)CC1 | CC(C)CC(=O)N1CCC(NC(=O)/C=C/c2ccc(C#N)cc2)CC1 | (CC# |
<|startoftext|><L>CC(C)CC(=O)N1CCC(NC(=O)/C=C/c<mask_1:5>(C#N)cc2)CC1<mask_1:5> | 4 | 29 | 5 | 2ccc | 4 | CC(C)CC(=O)N1CCC(NC(=O)/C=C/c2ccc(C#N)cc2)CC1 | CC(C)CC(=O)N1CCC(NC(=O)/C=C/c2ccc(C#N)cc2)CC1 | 2ccc |
<|startoftext|><L>C<mask_1:5>(C)CC(=O)N1CCC(NC(=O)/C=C/c2ccc(C#N)cc2)CC1<mask_1:5> | 1 | 1 | 5 | C | 5 | CC(C)N(C)CC(=O)N1CCC(NC(=O)/C=C/c2ccc(C#N)cc2)CC1 | CC(C)CC(=O)N1CCC(NC(=O)/C=C/c2ccc(C#N)cc2)CC1 | C(C)N |
<|startoftext|><L>CC(C)CC(=O)N1CCC(NC(=O)/C=C/c2cc<mask_1:4>)cc2)CC1<mask_1:4> | 5 | 32 | 4 | c(C#N | 4 | CC(C)CC(=O)N1CCC(NC(=O)/C=C/c2ccc(Cl)cc2)CC1 | CC(C)CC(=O)N1CCC(NC(=O)/C=C/c2ccc(C#N)cc2)CC1 | c(Cl |
<|startoftext|><L>CC<mask_1:1>=O)N1CCC(NC(=O)/C=C/c2ccc(C#N)cc2)CC1<mask_1:1> | 6 | 2 | 1 | (C)CC( | 1 | CC(=O)N1CCC(NC(=O)/C=C/c2ccc(C#N)cc2)CC1 | CC(C)CC(=O)N1CCC(NC(=O)/C=C/c2ccc(C#N)cc2)CC1 | ( |
<|startoftext|><L>CC(C)CC(=O)N1CCC(NC(=O)/C=<mask_1:5>/c2ccc(C#N)cc2)CC1<mask_1:5> | 1 | 26 | 5 | C | 5 | CC(C)CC(=O)N1CCC(NC(=O)/C=C/C=C/c2ccc(C#N)cc2)CC1 | CC(C)CC(=O)N1CCC(NC(=O)/C=C/c2ccc(C#N)cc2)CC1 | C/C=C |
<|startoftext|><L>CC(C)CC(=O)N1CCC(<mask_1:5>O)/C=C/c2ccc(C#N)cc2)CC1<mask_1:5> | 4 | 17 | 5 | NC(= | 5 | CC(C)CC(=O)N1CCC(CNC(=O)/C=C/c2ccc(C#N)cc2)CC1 | CC(C)CC(=O)N1CCC(NC(=O)/C=C/c2ccc(C#N)cc2)CC1 | CNC(= |
<|startoftext|><L>C<mask_1:5>C)CC(=O)N1CCC(NC(=O)/C=C/c2ccc(C#N)cc2)CC1<mask_1:5> | 2 | 1 | 5 | C( | 5 | CC(C)(C)CC(=O)N1CCC(NC(=O)/C=C/c2ccc(C#N)cc2)CC1 | CC(C)CC(=O)N1CCC(NC(=O)/C=C/c2ccc(C#N)cc2)CC1 | C(C)( |
<|startoftext|><L>CC(C)CC(=O)N<mask_1:3>(NC(=O)/C=C/c2ccc(C#N)cc2)CC1<mask_1:3> | 4 | 12 | 3 | 1CCC | 3 | CC(C)CC(=O)N1CC(NC(=O)/C=C/c2ccc(C#N)cc2)CC1 | CC(C)CC(=O)N1CCC(NC(=O)/C=C/c2ccc(C#N)cc2)CC1 | 1CC |
<|startoftext|><L><mask_1:3>(=O)c1cn[nH]c1C[C@@H]1CCCN(C(=O)c2cccs2)C1<mask_1:3> | 6 | 0 | 3 | CS(=O) | 3 | COC(=O)c1cn[nH]c1C[C@@H]1CCCN(C(=O)c2cccs2)C1 | CS(=O)(=O)c1cn[nH]c1C[C@@H]1CCCN(C(=O)c2cccs2)C1 | COC |
<|startoftext|><L>CS(=O)<mask_1:7>O)c1cn[nH]c1C[C@@H]1CCCN(C(=O)c2cccs2)C1<mask_1:7> | 2 | 6 | 7 | (= | 7 | CS(=O)(=O)C(=O)c1cn[nH]c1C[C@@H]1CCCN(C(=O)c2cccs2)C1 | CS(=O)(=O)c1cn[nH]c1C[C@@H]1CCCN(C(=O)c2cccs2)C1 | (=O)C(= |
<|startoftext|><L>CS(=O)(=O)c1cn[nH]c1C[C@@H]1CCCN(C(=O<mask_1:6>)c2cccs2)C1<mask_1:6> | 0 | 37 | 6 | 6 | CS(=O)(=O)c1cn[nH]c1C[C@@H]1CCCN(C(=O)CC(=O)c2cccs2)C1 | CS(=O)(=O)c1cn[nH]c1C[C@@H]1CCCN(C(=O)c2cccs2)C1 | )CC(=O |
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<|startoftext|><L>CS(=O)(=O)c<mask_1:4>]c1C[C@@H]1CCCN(C(=O)c2cccs2)C1<mask_1:4> | 6 | 11 | 4 | 1cn[nH | 4 | CS(=O)(=O)c1[nH]c1C[C@@H]1CCCN(C(=O)c2cccs2)C1 | CS(=O)(=O)c1cn[nH]c1C[C@@H]1CCCN(C(=O)c2cccs2)C1 | 1[nH |
<|startoftext|><L>CS(=O)(=O)c1cn[nH]c1C[C@@H]1C<mask_1:5>(C(=O)c2cccs2)C1<mask_1:5> | 3 | 29 | 5 | CCN | 5 | CS(=O)(=O)c1cn[nH]c1C[C@@H]1CCOCCN(C(=O)c2cccs2)C1 | CS(=O)(=O)c1cn[nH]c1C[C@@H]1CCCN(C(=O)c2cccs2)C1 | COCCN |
<|startoftext|><L>CS(=O)(=O)c1cn[nH]c1C[C@@H]1CCCN(C(=O)c2cc<mask_1:7>s2)C1<mask_1:7> | 1 | 42 | 7 | c | 7 | CS(=O)(=O)c1cn[nH]c1C[C@@H]1CCCN(C(=O)c2cc3ccccc3s2)C1 | CS(=O)(=O)c1cn[nH]c1C[C@@H]1CCCN(C(=O)c2cccs2)C1 | 3ccccc3 |
<|startoftext|><L>CS(=O)(=O)c1cn<mask_1:7>C[C@@H]1CCCN(C(=O)c2cccs2)C1<mask_1:7> | 6 | 14 | 7 | [nH]c1 | 7 | CS(=O)(=O)c1cn[nH]c1CC[C@@H]1CCCN(C(=O)c2cccs2)C1 | CS(=O)(=O)c1cn[nH]c1C[C@@H]1CCCN(C(=O)c2cccs2)C1 | [nH]c1C |
<|startoftext|><L>CS(=O)(=O)c1cn[nH]c1C<mask_1:2>C@@H]1CCCN(C(=O)c2cccs2)C1<mask_1:2> | 1 | 21 | 2 | [ | 2 | CS(=O)(=O)c1cn[nH]c1CC[C@@H]1CCCN(C(=O)c2cccs2)C1 | CS(=O)(=O)c1cn[nH]c1C[C@@H]1CCCN(C(=O)c2cccs2)C1 | C[ |
<|startoftext|><L>CS(=O)(=O)c1cn[nH]c1C[C@@H]1CCCN<mask_1:4>2cccs2)C1<mask_1:4> | 7 | 32 | 4 | (C(=O)c | 4 | CS(=O)(=O)c1cn[nH]c1C[C@@H]1CCCN(CCc2cccs2)C1 | CS(=O)(=O)c1cn[nH]c1C[C@@H]1CCCN(C(=O)c2cccs2)C1 | (CCc |
<|startoftext|><L>CS(=O)(=O)c1cn[nH]c1C[C@@H]1<mask_1:7>N(C(=O)c2cccs2)C1<mask_1:7> | 3 | 28 | 7 | CCC | 7 | CS(=O)(=O)c1cn[nH]c1C[C@@H]1CCC(=O)N(C(=O)c2cccs2)C1 | CS(=O)(=O)c1cn[nH]c1C[C@@H]1CCCN(C(=O)c2cccs2)C1 | CCC(=O) |
<|startoftext|><L>CNS(=O)(=O)Cc1ccc(CNC(=O)[C@](C)(O)C2C<mask_1:6>2)cc1<mask_1:6> | 1 | 38 | 6 | C | 6 | CNS(=O)(=O)Cc1ccc(CNC(=O)[C@](C)(O)C2CC(C)CC2)cc1 | CNS(=O)(=O)Cc1ccc(CNC(=O)[C@](C)(O)C2CC2)cc1 | C(C)CC |
<|startoftext|><L>CNS(=O)(=O)Cc1ccc(CNC(=O)[C@](C)(O)C2<mask_1:4>CC2)cc1<mask_1:4> | 0 | 37 | 4 | 4 | CNS(=O)(=O)Cc1ccc(CNC(=O)[C@](C)(O)C2CCCCCC2)cc1 | CNS(=O)(=O)Cc1ccc(CNC(=O)[C@](C)(O)C2CC2)cc1 | CCCC |
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<|startoftext|><L>CN<mask_1:6>=O)(=O)Cc1ccc(CNC(=O)[C@](C)(O)C2CC2)cc1<mask_1:6> | 2 | 2 | 6 | S( | 6 | CN(C)CS(=O)(=O)Cc1ccc(CNC(=O)[C@](C)(O)C2CC2)cc1 | CNS(=O)(=O)Cc1ccc(CNC(=O)[C@](C)(O)C2CC2)cc1 | (C)CS( |
<|startoftext|><L>CNS(=O)(=O)Cc1ccc(CNC(=O)[C@](C)(<mask_1:5>C2CC2)cc1<mask_1:5> | 2 | 33 | 5 | O) | 5 | CNS(=O)(=O)Cc1ccc(CNC(=O)[C@](C)(O)CSCC2CC2)cc1 | CNS(=O)(=O)Cc1ccc(CNC(=O)[C@](C)(O)C2CC2)cc1 | O)CSC |
<|startoftext|><L>CNS(=O)(=O)Cc1ccc(CNC<mask_1:5>@](C)(O)C2CC2)cc1<mask_1:5> | 6 | 21 | 5 | (=O)[C | 5 | CNS(=O)(=O)Cc1ccc(CNCNC[C@@](C)(O)C2CC2)cc1 | CNS(=O)(=O)Cc1ccc(CNC(=O)[C@](C)(O)C2CC2)cc1 | NC[C@ |
<|startoftext|><L>CNS(=O)(=O<mask_1:5>Cc1ccc(CNC(=O)[C@](C)(O)C2CC2)cc1<mask_1:5> | 1 | 10 | 5 | ) | 5 | CNS(=O)(=O)N(C)Cc1ccc(CNC(=O)[C@](C)(O)C2CC2)cc1 | CNS(=O)(=O)Cc1ccc(CNC(=O)[C@](C)(O)C2CC2)cc1 | )N(C) |
<|startoftext|><L>CNS(=O)(=O)Cc1ccc(C<mask_1:6>=O)[C@](C)(O)C2CC2)cc1<mask_1:6> | 3 | 19 | 6 | NC( | 6 | CNS(=O)(=O)Cc1ccc(CN(C)C(=O)[C@](C)(O)C2CC2)cc1 | CNS(=O)(=O)Cc1ccc(CNC(=O)[C@](C)(O)C2CC2)cc1 | N(C)C( |
<|startoftext|><L>CNS(=O)(=O)Cc1c<mask_1:4>C(=O)[C@](C)(O)C2CC2)cc1<mask_1:4> | 5 | 15 | 4 | cc(CN | 4 | CNS(=O)(=O)Cc1ccc(NC(=O)[C@](C)(O)C2CC2)cc1 | CNS(=O)(=O)Cc1ccc(CNC(=O)[C@](C)(O)C2CC2)cc1 | cc(N |
<|startoftext|><L>CNS(=O)(=O)Cc1ccc(CNC(=O<mask_1:6>@](C)(O)C2CC2)cc1<mask_1:6> | 3 | 24 | 6 | )[C | 6 | CNS(=O)(=O)Cc1ccc(CNC(=O)NC[C@@](C)(O)C2CC2)cc1 | CNS(=O)(=O)Cc1ccc(CNC(=O)[C@](C)(O)C2CC2)cc1 | )NC[C@ |
<|startoftext|><L>CNS(=O)(=O)Cc1cc<mask_1:5>c(CNC(=O)[C@](C)(O)C2CC2)cc1<mask_1:5> | 0 | 16 | 5 | 5 | CNS(=O)(=O)Cc1cc(C#N)c(CNC(=O)[C@](C)(O)C2CC2)cc1 | CNS(=O)(=O)Cc1ccc(CNC(=O)[C@](C)(O)C2CC2)cc1 | (C#N) |
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<|startoftext|><L>CC[C@@H](C)NC(=O<mask_1:3>CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl<mask_1:3> | 1 | 16 | 3 | ) | 3 | CC[C@@H](C)NC(=O)CCCSc1nc2ccsc2c(=O)n1-c1ccccc1Cl | CC[C@@H](C)NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl | )CC |
<|startoftext|><L>CC[C@@H](C)NC(=O)CSc1nc2ccsc2c(=<mask_1:6>c1ccccc1Cl<mask_1:6> | 5 | 32 | 6 | O)n1- | 6 | CC[C@@H](C)NC(=O)CSc1nc2ccsc2c(=O)n1CCc1ccccc1Cl | CC[C@@H](C)NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl | O)n1CC |
<|startoftext|><L>CC[C@@<mask_1:6>(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl<mask_1:6> | 7 | 6 | 6 | H](C)NC | 6 | CC[C@@H](C)C(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl | CC[C@@H](C)NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl | H](C)C |
<|startoftext|><L>CC[C@<mask_1:5>C(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl<mask_1:5> | 7 | 5 | 5 | @H](C)N | 5 | CC[C@H](C)C(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl | CC[C@@H](C)NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl | H](C) |
<|startoftext|><L>C<mask_1:1>C[C@@H](C)NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl<mask_1:1> | 0 | 1 | 1 | 1 | CSC[C@@H](C)NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl | CC[C@@H](C)NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl | S |
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<|startoftext|><L>CC[C@@H](C)NC(<mask_1:7>CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl<mask_1:7> | 3 | 14 | 7 | =O) | 7 | CC[C@@H](C)NC(=O)CCCCCSc1nc2ccsc2c(=O)n1-c1ccccc1Cl | CC[C@@H](C)NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl | =O)CCCC |
<|startoftext|><L>CC[<mask_1:6>(C)NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl<mask_1:6> | 5 | 3 | 6 | C@@H] | 6 | CC[C@](C)(C)NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl | CC[C@@H](C)NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl | C@](C) |
<|startoftext|><L>CC[C@@H](<mask_1:4>C(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl<mask_1:4> | 3 | 9 | 4 | C)N | 4 | CC[C@@H](C#N)C(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl | CC[C@@H](C)NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl | C#N) |
<|startoftext|><L>CC<mask_1:2>C)NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl<mask_1:2> | 7 | 2 | 2 | [C@@H]( | 2 | CC(CC)NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl | CC[C@@H](C)NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl | (C |
<|startoftext|><L>CC[C@@H](C)NC(=O)CSc1nc2cc<mask_1:6>)n1-c1ccccc1Cl<mask_1:6> | 7 | 26 | 6 | sc2c(=O | 7 | CC[C@@H](C)NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl | CC[C@@H](C)NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl | sc2c(=O |