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stringlengths 49
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| first_mask_count
int64 0
16
| first_start_index
int64 0
198
| first_mask_gen_count
int64 1
16
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stringlengths 0
16
| first_mask_gen_count_real
int64 0
29
| generated_smiles
stringlengths 12
233
| original_smiles
stringlengths 12
223
| generated_tokens
stringlengths 0
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<|startoftext|><L>Cc1cc(/C<mask_1:2>+](=O)[O-])c(C)n1-c1cccnc1<mask_1:2> | 5 | 8 | 2 | =C/[N | 2 | Cc1cc(/C[N+](=O)[O-])c(C)n1-c1cccnc1 | Cc1cc(/C=C/[N+](=O)[O-])c(C)n1-c1cccnc1 | [N |
<|startoftext|><L>C<mask_1:4>c(/C=C/[N+](=O)[O-])c(C)n1-c1cccnc1<mask_1:4> | 3 | 1 | 4 | c1c | 4 | COc1cc(/C=C/[N+](=O)[O-])c(C)n1-c1cccnc1 | Cc1cc(/C=C/[N+](=O)[O-])c(C)n1-c1cccnc1 | Oc1c |
<|startoftext|><L>Cc1cc(/C=C/<mask_1:5>](=O)[O-])c(C)n1-c1cccnc1<mask_1:5> | 3 | 11 | 5 | [N+ | 4 | Cc1cc(/C=C/C[N+](=O)[O-])c(C)n1-c1cccnc1 | Cc1cc(/C=C/[N+](=O)[O-])c(C)n1-c1cccnc1 | C[N+ |
<|startoftext|><L>C<mask_1:5>c1cc(/C=C/[N+](=O)[O-])c(C)n1-c1cccnc1<mask_1:5> | 0 | 1 | 5 | 5 | CC(=O)c1cc(/C=C/[N+](=O)[O-])c(C)n1-c1cccnc1 | Cc1cc(/C=C/[N+](=O)[O-])c(C)n1-c1cccnc1 | C(=O) |
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<|startoftext|><L>Cc1cc(/C=C/[N+]<mask_1:5>[O-])c(C)n1-c1cccnc1<mask_1:5> | 4 | 15 | 5 | (=O) | 5 | Cc1cc(/C=C/[N+](=O)C[O-])c(C)n1-c1cccnc1 | Cc1cc(/C=C/[N+](=O)[O-])c(C)n1-c1cccnc1 | (=O)C |
<|startoftext|><L>Cc1cc(/<mask_1:2>N+](=O)[O-])c(C)n1-c1cccnc1<mask_1:2> | 5 | 7 | 2 | C=C/[ | 2 | Cc1cc(/C[N+](=O)[O-])c(C)n1-c1cccnc1 | Cc1cc(/C=C/[N+](=O)[O-])c(C)n1-c1cccnc1 | C[ |
<|startoftext|><L>Cc1cc(/C=C<mask_1:2>(=O)[O-])c(C)n1-c1cccnc1<mask_1:2> | 5 | 10 | 2 | /[N+] | 2 | Cc1cc(/C=C/C(=O)[O-])c(C)n1-c1cccnc1 | Cc1cc(/C=C/[N+](=O)[O-])c(C)n1-c1cccnc1 | /C |
<|startoftext|><L>Cc1cc(/C=C/[N+](=O)[O-])c(C<mask_1:3>c1cccnc1<mask_1:3> | 4 | 27 | 3 | )n1- | 3 | Cc1cc(/C=C/[N+](=O)[O-])c(C)n1c1cccnc1 | Cc1cc(/C=C/[N+](=O)[O-])c(C)n1-c1cccnc1 | )n1 |
<|startoftext|><L>Cc1cc(/C=C/[N+](=O)[O-])c(C)n<mask_1:2>1cccnc1<mask_1:2> | 3 | 29 | 2 | 1-c | 2 | Cc1cc(/C=C/[N+](=O)[O-])c(C)n1c1cccnc1 | Cc1cc(/C=C/[N+](=O)[O-])c(C)n1-c1cccnc1 | 1c |
<|startoftext|><L>Cc1cc(/C=C/[N+](=O)[O-])<mask_1:1>n1-c1cccnc1<mask_1:1> | 4 | 24 | 1 | c(C) | 1 | Cc1cc(/C=C/[N+](=O)[O-])nn1-c1cccnc1 | Cc1cc(/C=C/[N+](=O)[O-])c(C)n1-c1cccnc1 | n |
<|startoftext|><L>CCNC(=O)[C@H<mask_1:4>C)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1<mask_1:4> | 2 | 12 | 4 | ]( | 4 | CCNC(=O)[C@H](CCC)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 | CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 | ](CC |
<|startoftext|><L>CCN<mask_1:5>(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1<mask_1:5> | 1 | 3 | 5 | C | 5 | CCN(CC)C(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 | CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 | (CC)C |
<|startoftext|><L>CCNC(=O)<mask_1:4>H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1<mask_1:4> | 3 | 8 | 4 | [C@ | 4 | CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 | CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 | [C@@ |
<|startoftext|><L>CCNC<mask_1:2>(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1<mask_1:2> | 0 | 4 | 2 | 2 | CCNCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 | CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 | NC |
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<|startoftext|><L>CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)<mask_1:4>=O)CSc1ccccc1<mask_1:4> | 2 | 30 | 4 | C( | 4 | CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)CNC(=O)CSc1ccccc1 | CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 | CNC( |
<|startoftext|><L>CCNC(=O)[C@<mask_1:4>(Cc1ccccc1Cl)C(=O)CSc1ccccc1<mask_1:4> | 6 | 11 | 4 | H](C)N | 4 | CCNC(=O)[C@](C)(Cc1ccccc1Cl)C(=O)CSc1ccccc1 | CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 | ](C) |
<|startoftext|><L>CC<mask_1:2>=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1<mask_1:2> | 3 | 2 | 2 | NC( | 2 | CCC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 | CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 | C( |
<|startoftext|><L>CC<mask_1:6>C(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1<mask_1:6> | 1 | 2 | 6 | N | 6 | CCNC(=O)C(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 | CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 | NC(=O) |
<|startoftext|><L>CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=<mask_1:2>c1ccccc1<mask_1:2> | 4 | 33 | 2 | O)CS | 2 | CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)c1ccccc1 | CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 | O) |
<|startoftext|><L>CCNC(=O)[C@<mask_1:2>N(Cc1ccccc1Cl)C(=O)CSc1ccccc1<mask_1:2> | 5 | 11 | 2 | H](C) | 2 | CCNC(=O)[C@H]N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 | CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 | H] |
<|startoftext|><L>O=C(Nc1ccc(OCC<mask_1:7>n2)cc1)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1<mask_1:7> | 6 | 14 | 7 | c2cccc | 7 | O=C(Nc1ccc(OCCCCn2cccn2)cc1)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1 | O=C(Nc1ccc(OCCc2ccccn2)cc1)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1 | CCn2ccc |
<|startoftext|><L>O=C(Nc1ccc(OCCc2ccccn2)cc1)N1C[C@<mask_1:8>C@@H]3CC[C@@H](C3)[C@@H]2C1<mask_1:8> | 5 | 33 | 8 | @H]2[ | 8 | O=C(Nc1ccc(OCCc2ccccn2)cc1)N1C[C@@H]2CCO[C@@H]3CC[C@@H](C3)[C@@H]2C1 | O=C(Nc1ccc(OCCc2ccccn2)cc1)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1 | @H]2CCO[ |
<|startoftext|><L>O=C(Nc1ccc(OCCc2ccccn2)cc1)N1C[C@@H]2[C@@H]3<mask_1:7>H](C3)[C@@H]2C1<mask_1:7> | 6 | 44 | 7 | CC[C@@ | 6 | O=C(Nc1ccc(OCCc2ccccn2)cc1)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1 | O=C(Nc1ccc(OCCc2ccccn2)cc1)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1 | CC[C@@ |
<|startoftext|><L>O=C(Nc1<mask_1:8>ccc(OCCc2ccccn2)cc1)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1<mask_1:8> | 0 | 7 | 8 | 8 | O=C(Nc1ccnn1-c1ccc(OCCc2ccccn2)cc1)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1 | O=C(Nc1ccc(OCCc2ccccn2)cc1)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1 | ccnn1-c1 |
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<|startoftext|><L>O=C(Nc1ccc(OCCc2ccccn2)cc1)N1C[C@@H]2<mask_1:3>H]3CC[C@@H](C3)[C@@H]2C1<mask_1:3> | 4 | 37 | 3 | [C@@ | 3 | O=C(Nc1ccc(OCCc2ccccn2)cc1)N1C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1 | O=C(Nc1ccc(OCCc2ccccn2)cc1)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1 | [C@ |
<|startoftext|><L>O=C(<mask_1:6>c(OCCc2ccccn2)cc1)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1<mask_1:6> | 5 | 4 | 6 | Nc1cc | 6 | O=C(CCc1ccc(OCCc2ccccn2)cc1)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1 | O=C(Nc1ccc(OCCc2ccccn2)cc1)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1 | CCc1cc |
<|startoftext|><L>O=C(Nc1ccc(OCCc2ccccn2)cc1)N1C[C@@<mask_1:5>C@@H]3CC[C@@H](C3)[C@@H]2C1<mask_1:5> | 4 | 34 | 5 | H]2[ | 5 | O=C(Nc1ccc(OCCc2ccccn2)cc1)N1C[C@@H]2C[C@@H]3CC[C@@H](C3)[C@@H]2C1 | O=C(Nc1ccc(OCCc2ccccn2)cc1)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1 | H]2C[ |
<|startoftext|><L>O=C<mask_1:4>Nc1ccc(OCCc2ccccn2)cc1)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1<mask_1:4> | 1 | 3 | 4 | ( | 4 | O=C(NCCNc1ccc(OCCc2ccccn2)cc1)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1 | O=C(Nc1ccc(OCCc2ccccn2)cc1)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1 | (NCC |
<|startoftext|><L>O=C(Nc1ccc(OCCc2ccccn2)<mask_1:9>N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1<mask_1:9> | 4 | 23 | 9 | cc1) | 9 | O=C(Nc1ccc(OCCc2ccccn2)cc1)C(=O)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1 | O=C(Nc1ccc(OCCc2ccccn2)cc1)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1 | cc1)C(=O) |
<|startoftext|><L>O=C(Nc1ccc(OCCc2ccccn2)cc1)N1C[C@@H]2[C@@<mask_1:8>3CC[C@@H](C3)[C@@H]2C1<mask_1:8> | 2 | 41 | 8 | H] | 8 | O=C(Nc1ccc(OCCc2ccccn2)cc1)N1C[C@@H]2[C@@H](CO)OC3CC[C@@H](C3)[C@@H]2C1 | O=C(Nc1ccc(OCCc2ccccn2)cc1)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1 | H](CO)OC |
<|startoftext|><L>COc1c<mask_1:6>cc2c(c1)CN(C(=O)CCNC(N)=O)[C@H](C1CCCCC1)C2<mask_1:6> | 0 | 5 | 6 | 6 | COc1cc(OC)ccc2c(c1)CN(C(=O)CCNC(N)=O)[C@H](C1CCCCC1)C2 | COc1ccc2c(c1)CN(C(=O)CCNC(N)=O)[C@H](C1CCCCC1)C2 | c(OC)c |
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<|startoftext|><L>COc1ccc2c(<mask_1:4>)CN(C(=O)CCNC(N)=O)[C@H](C1CCCCC1)C2<mask_1:4> | 2 | 10 | 4 | c1 | 4 | COc1ccc2c(c1OC)CN(C(=O)CCNC(N)=O)[C@H](C1CCCCC1)C2 | COc1ccc2c(c1)CN(C(=O)CCNC(N)=O)[C@H](C1CCCCC1)C2 | c1OC |
<|startoftext|><L>COc1ccc2c(c1)CN(C(=O)CCNC(N)=O)[C@H](C1CCC<mask_1:7>)C2<mask_1:7> | 3 | 42 | 7 | CC1 | 6 | COc1ccc2c(c1)CN(C(=O)CCNC(N)=O)[C@H](C1CCC(C)CC1)C2 | COc1ccc2c(c1)CN(C(=O)CCNC(N)=O)[C@H](C1CCCCC1)C2 | (C)CC1 |
<|startoftext|><L>COc1ccc2c(c1)CN(C(=O)<mask_1:7>)=O)[C@H](C1CCCCC1)C2<mask_1:7> | 6 | 21 | 7 | CCNC(N | 6 | COc1ccc2c(c1)CN(C(=O)CCNC(N)=O)[C@H](C1CCCCC1)C2 | COc1ccc2c(c1)CN(C(=O)CCNC(N)=O)[C@H](C1CCCCC1)C2 | CCNC(N |
<|startoftext|><L>COc1ccc2c(c1)CN(C(=O)<mask_1:2>C(N)=O)[C@H](C1CCCCC1)C2<mask_1:2> | 3 | 21 | 2 | CCN | 2 | COc1ccc2c(c1)CN(C(=O)CCC(N)=O)[C@H](C1CCCCC1)C2 | COc1ccc2c(c1)CN(C(=O)CCNC(N)=O)[C@H](C1CCCCC1)C2 | CC |
<|startoftext|><L>COc1ccc2c(c1)CN(C(=O)CCNC(N)=O)[C@H](C1C<mask_1:6>CCCC1)C2<mask_1:6> | 0 | 40 | 6 | 6 | COc1ccc2c(c1)CN(C(=O)CCNC(N)=O)[C@H](C1CC1)C1(CCCC1)C2 | COc1ccc2c(c1)CN(C(=O)CCNC(N)=O)[C@H](C1CCCCC1)C2 | C1)C1( |
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<|startoftext|><L>COc1ccc2c(c1)CN(C(=O)CCNC(N)=O)[C@H](C1CCCCC1)<mask_1:6>C2<mask_1:6> | 0 | 46 | 6 | 6 | COc1ccc2c(c1)CN(C(=O)CCNC(N)=O)[C@H](C1CCCCC1)C(=O)NC2 | COc1ccc2c(c1)CN(C(=O)CCNC(N)=O)[C@H](C1CCCCC1)C2 | C(=O)N |
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<|startoftext|><L>COc1ccc2c(c1)CN(C(=O)CCNC(N)=O)[C@H](C1CCCC<mask_1:2>1)C2<mask_1:2> | 1 | 43 | 2 | C | 2 | COc1ccc2c(c1)CN(C(=O)CCNC(N)=O)[C@H](C1CCCCCC1)C2 | COc1ccc2c(c1)CN(C(=O)CCNC(N)=O)[C@H](C1CCCCC1)C2 | CC |
<|startoftext|><L>COc1ccc2c(c1)CN(C(=O<mask_1:3>(N)=O)[C@H](C1CCCCC1)C2<mask_1:3> | 5 | 20 | 3 | )CCNC | 3 | COc1ccc2c(c1)CN(C(=O)CC(N)=O)[C@H](C1CCCCC1)C2 | COc1ccc2c(c1)CN(C(=O)CCNC(N)=O)[C@H](C1CCCCC1)C2 | )CC |
<|startoftext|><L>COc1ccc2c(c1)CN(C(=O<mask_1:4>NC(N)=O)[C@H](C1CCCCC1)C2<mask_1:4> | 3 | 20 | 4 | )CC | 4 | COc1ccc2c(c1)CN(C(=O)CCCNC(N)=O)[C@H](C1CCCCC1)C2 | COc1ccc2c(c1)CN(C(=O)CCNC(N)=O)[C@H](C1CCCCC1)C2 | )CCC |
<|startoftext|><L>Cc1ccc<mask_1:3>cc1N1CCN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)CC1<mask_1:3> | 4 | 6 | 3 | (Cl) | 3 | Cc1ccc(F)cc1N1CCN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)CC1 | Cc1ccc(Cl)cc1N1CCN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)CC1 | (F) |
<|startoftext|><L>Cc1ccc(Cl)cc1N1CCN(C(=O)CCCN<mask_1:2>(c2ccccc2C)S(C)(=O)=O)CC1<mask_1:2> | 0 | 28 | 2 | 2 | Cc1ccc(Cl)cc1N1CCN(C(=O)CCCN=C(c2ccccc2C)S(C)(=O)=O)CC1 | Cc1ccc(Cl)cc1N1CCN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)CC1 | =C |
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<|startoftext|><L>Cc1ccc(Cl)cc1N1CCN(C(=O)CCCN(c2c<mask_1:6>S(C)(=O)=O)CC1<mask_1:6> | 7 | 32 | 6 | cccc2C) | 6 | Cc1ccc(Cl)cc1N1CCN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)CC1 | Cc1ccc(Cl)cc1N1CCN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)CC1 | cccc2) |
<|startoftext|><L>Cc1<mask_1:3>cc1N1CCN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)CC1<mask_1:3> | 7 | 3 | 3 | ccc(Cl) | 3 | Cc1ccccc1N1CCN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)CC1 | Cc1ccc(Cl)cc1N1CCN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)CC1 | ccc |
<|startoftext|><L>Cc1ccc(Cl)cc1N1CCN(<mask_1:7>O)CCCN(c2ccccc2C)S(C)(=O)=O)CC1<mask_1:7> | 3 | 19 | 7 | C(= | 7 | Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)CC1 | Cc1ccc(Cl)cc1N1CCN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)CC1 | CCCNC(= |
<|startoftext|><L>Cc1ccc(Cl)cc1N1CCN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=<mask_1:4>CC1<mask_1:4> | 2 | 48 | 4 | O) | 4 | Cc1ccc(Cl)cc1N1CCN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)CCCC1 | Cc1ccc(Cl)cc1N1CCN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)CC1 | O)CC |
<|startoftext|><L>Cc1ccc(<mask_1:6>1N1CCN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)CC1<mask_1:6> | 5 | 7 | 6 | Cl)cc | 6 | Cc1ccc(C#N)cc1N1CCN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)CC1 | Cc1ccc(Cl)cc1N1CCN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)CC1 | C#N)cc |
<|startoftext|><L>Cc1ccc(Cl)cc1N1CCN(<mask_1:4>(=O)CCCN(c2ccccc2C)S(C)(=O)=O)CC1<mask_1:4> | 1 | 19 | 4 | C | 4 | Cc1ccc(Cl)cc1N1CCN(CCNC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)CC1 | Cc1ccc(Cl)cc1N1CCN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)CC1 | CCNC |
<|startoftext|><L>Cc1ccc(Cl)cc1N1CCN(C(=O)CCCN(c2cc<mask_1:4>cc2C)S(C)(=O)=O)CC1<mask_1:4> | 1 | 33 | 4 | c | 4 | Cc1ccc(Cl)cc1N1CCN(C(=O)CCCN(c2ccc(C)cc2C)S(C)(=O)=O)CC1 | Cc1ccc(Cl)cc1N1CCN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)CC1 | c(C) |
<|startoftext|><L>Cc1ccc<mask_1:5>cc1N1CCN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)CC1<mask_1:5> | 4 | 6 | 5 | (Cl) | 5 | Cc1ccc(C#N)cc1N1CCN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)CC1 | Cc1ccc(Cl)cc1N1CCN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)CC1 | (C#N) |
<|startoftext|><L>CCCC[C@H]1NC(=O)N(Cc2ccc([N+<mask_1:1>O)[O-])cc2)C1=O<mask_1:1> | 3 | 28 | 1 | ](= | 2 | CCCC[C@H]1NC(=O)N(Cc2ccc([N+](O)[O-])cc2)C1=O | CCCC[C@H]1NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O | ]( |
<|startoftext|><L>CCCC[C@H]1NC<mask_1:3>(Cc2ccc([N+](=O)[O-])cc2)C1=O<mask_1:3> | 5 | 12 | 3 | (=O)N | 3 | CCCC[C@H]1NCCCN(Cc2ccc([N+](=O)[O-])cc2)C1=O | CCCC[C@H]1NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O | CCN |
<|startoftext|><L>CCCC[C@H]1NC(=O)N(Cc2ccc([N+](=<mask_1:2>)cc2)C1=O<mask_1:2> | 6 | 31 | 2 | O)[O-] | 2 | CCCC[C@H]1NC(=O)N(Cc2ccc([N+](=O))cc2)C1=O | CCCC[C@H]1NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O | O) |
<|startoftext|><L>CCCC[C@H]1NC(=O)N(Cc2ccc([N+](=O)[O-])<mask_1:6>)C1=O<mask_1:6> | 3 | 38 | 6 | cc2 | 6 | CCCC[C@H]1NC(=O)N(Cc2ccc([N+](=O)[O-])c(F)c2)C1=O | CCCC[C@H]1NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O | c(F)c2 |
<|startoftext|><L>CCCC[C@H]1NC(=O)N(Cc2<mask_1:3>[N+](=O)[O-])cc2)C1=O<mask_1:3> | 4 | 21 | 3 | ccc( | 3 | CCCC[C@H]1NC(=O)N(Cc2sc([N+](=O)[O-])cc2)C1=O | CCCC[C@H]1NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O | sc( |
<|startoftext|><L>CCCC[C@H]1NC(=O)N(Cc2cc<mask_1:4>[N+](=O)[O-])cc2)C1=O<mask_1:4> | 2 | 23 | 4 | c( | 4 | CCCC[C@H]1NC(=O)N(Cc2ccc(OC[N+](=O)[O-])cc2)C1=O | CCCC[C@H]1NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O | c(OC |
<|startoftext|><L>CCCC[C@H]<mask_1:3>NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O<mask_1:3> | 1 | 9 | 3 | 1 | 3 | CCCC[C@H]1CCNC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O | CCCC[C@H]1NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O | 1CC |
<|startoftext|><L>CCCC[C@H]1NC(=O)N(Cc2ccc([N+](=O)[O<mask_1:2>cc2)C1=O<mask_1:2> | 3 | 35 | 2 | -]) | 3 | CCCC[C@H]1NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O | CCCC[C@H]1NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O | -]) |
<|startoftext|><L>CCCC[C@H]1NC(=O)N(Cc2c<mask_1:5>([N+](=O)[O-])cc2)C1=O<mask_1:5> | 2 | 22 | 5 | cc | 5 | CCCC[C@H]1NC(=O)N(Cc2cc(C)c([N+](=O)[O-])cc2)C1=O | CCCC[C@H]1NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O | c(C)c |
<|startoftext|><L>CCCC[C@H]1NC(=O)N(Cc2ccc([N+](=O)[O-]<mask_1:1>2)C1=O<mask_1:1> | 3 | 37 | 1 | )cc | 1 | CCCC[C@H]1NC(=O)N(Cc2ccc([N+](=O)[O-])2)C1=O | CCCC[C@H]1NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O | ) |
<|startoftext|><L>COc1ccc(N<mask_1:5>O)[C@H]2CCCN2C(C)=O)cc1OCc1cccnc1<mask_1:5> | 3 | 9 | 5 | C(= | 5 | COc1ccc(NCNC(=O)[C@H]2CCCN2C(C)=O)cc1OCc1cccnc1 | COc1ccc(NC(=O)[C@H]2CCCN2C(C)=O)cc1OCc1cccnc1 | CNC(= |
<|startoftext|><L>COc1ccc(NC(=O)[C@H]2CCC<mask_1:4>N2C(C)=O)cc1OCc1cccnc1<mask_1:4> | 0 | 23 | 4 | 4 | COc1ccc(NC(=O)[C@H]2CCC(=O)N2C(C)=O)cc1OCc1cccnc1 | COc1ccc(NC(=O)[C@H]2CCCN2C(C)=O)cc1OCc1cccnc1 | (=O) |
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<|startoftext|><L>COc1ccc(NC(=O)[C@H]2<mask_1:4>N2C(C)=O)cc1OCc1cccnc1<mask_1:4> | 3 | 20 | 4 | CCC | 4 | COc1ccc(NC(=O)[C@H]2COCCN2C(C)=O)cc1OCc1cccnc1 | COc1ccc(NC(=O)[C@H]2CCCN2C(C)=O)cc1OCc1cccnc1 | COCC |
<|startoftext|><L>COc1ccc(NC(=O)[C@H]2C<mask_1:5>CN2C(C)=O)cc1OCc1cccnc1<mask_1:5> | 1 | 21 | 5 | C | 5 | COc1ccc(NC(=O)[C@H]2CC(=O)CN2C(C)=O)cc1OCc1cccnc1 | COc1ccc(NC(=O)[C@H]2CCCN2C(C)=O)cc1OCc1cccnc1 | C(=O) |
<|startoftext|><L>COc1ccc(NC(=O)[<mask_1:1>]2CCCN2C(C)=O)cc1OCc1cccnc1<mask_1:1> | 3 | 15 | 1 | C@H | 1 | COc1ccc(NC(=O)[C]2CCCN2C(C)=O)cc1OCc1cccnc1 | COc1ccc(NC(=O)[C@H]2CCCN2C(C)=O)cc1OCc1cccnc1 | C |
<|startoftext|><L>COc1ccc(NC(=O)[<mask_1:2>2CCCN2C(C)=O)cc1OCc1cccnc1<mask_1:2> | 4 | 15 | 2 | C@H] | 2 | COc1ccc(NC(=O)[C]2CCCN2C(C)=O)cc1OCc1cccnc1 | COc1ccc(NC(=O)[C@H]2CCCN2C(C)=O)cc1OCc1cccnc1 | C] |
<|startoftext|><L>COc1ccc(NC(=O)[C@H]2C<mask_1:6>CCN2C(C)=O)cc1OCc1cccnc1<mask_1:6> | 0 | 21 | 6 | 6 | COc1ccc(NC(=O)[C@H]2C(=O)NCCCN2C(C)=O)cc1OCc1cccnc1 | COc1ccc(NC(=O)[C@H]2CCCN2C(C)=O)cc1OCc1cccnc1 | (=O)NC |
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<|startoftext|><L>COc1ccc(NC(=O)[<mask_1:2>2CCCN2C(C)=O)cc1OCc1cccnc1<mask_1:2> | 4 | 15 | 2 | C@H] | 2 | COc1ccc(NC(=O)[C]2CCCN2C(C)=O)cc1OCc1cccnc1 | COc1ccc(NC(=O)[C@H]2CCCN2C(C)=O)cc1OCc1cccnc1 | C] |
<|startoftext|><L>COc1ccc(NC(=O)[C@H]2CCCN<mask_1:6>C(C)=O)cc1OCc1cccnc1<mask_1:6> | 1 | 24 | 6 | 2 | 6 | COc1ccc(NC(=O)[C@H]2CCCN2C(=O)C(C)=O)cc1OCc1cccnc1 | COc1ccc(NC(=O)[C@H]2CCCN2C(C)=O)cc1OCc1cccnc1 | 2C(=O) |
<|startoftext|><L>COc1ccc(NC(=O)[C@H]2CCC<mask_1:6>C(C)=O)cc1OCc1cccnc1<mask_1:6> | 2 | 23 | 6 | N2 | 6 | COc1ccc(NC(=O)[C@H]2CCCN2CCCNC(C)=O)cc1OCc1cccnc1 | COc1ccc(NC(=O)[C@H]2CCCN2C(C)=O)cc1OCc1cccnc1 | N2CCCN |
<|startoftext|><L>CN(C<mask_1:2>c1ccncc1)c1nc2ccc(F)cc2o1<mask_1:2> | 1 | 4 | 2 | C | 2 | CN(CCOc1ccncc1)c1nc2ccc(F)cc2o1 | CN(CCc1ccncc1)c1nc2ccc(F)cc2o1 | CO |
<|startoftext|><L>CN(<mask_1:2>ccncc1)c1nc2ccc(F)cc2o1<mask_1:2> | 4 | 3 | 2 | CCc1 | 2 | CN(c1ccncc1)c1nc2ccc(F)cc2o1 | CN(CCc1ccncc1)c1nc2ccc(F)cc2o1 | c1 |
<|startoftext|><L>CN(CCc1ccncc1)<mask_1:4>nc2ccc(F)cc2o1<mask_1:4> | 2 | 14 | 4 | c1 | 4 | CN(CCc1ccncc1)CCc1nc2ccc(F)cc2o1 | CN(CCc1ccncc1)c1nc2ccc(F)cc2o1 | CCc1 |
<|startoftext|><L>CN(CCc1ccncc1)c1nc2<mask_1:1>(F)cc2o1<mask_1:1> | 3 | 19 | 1 | ccc | 1 | CN(CCc1ccncc1)c1nc2c(F)cc2o1 | CN(CCc1ccncc1)c1nc2ccc(F)cc2o1 | c |
<|startoftext|><L>CN(CCc1ccncc1)c1nc2ccc(F)c<mask_1:4>o1<mask_1:4> | 2 | 26 | 4 | c2 | 4 | CN(CCc1ccncc1)c1nc2ccc(F)cc2nco1 | CN(CCc1ccncc1)c1nc2ccc(F)cc2o1 | c2nc |
<|startoftext|><L>CN(<mask_1:3>CCc1ccncc1)c1nc2ccc(F)cc2o1<mask_1:3> | 0 | 3 | 3 | 3 | CN(CCCCCc1ccncc1)c1nc2ccc(F)cc2o1 | CN(CCc1ccncc1)c1nc2ccc(F)cc2o1 | CCC |
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<|startoftext|><L>CN(<mask_1:1>1ccncc1)c1nc2ccc(F)cc2o1<mask_1:1> | 3 | 3 | 1 | CCc | 1 | CN(c1ccncc1)c1nc2ccc(F)cc2o1 | CN(CCc1ccncc1)c1nc2ccc(F)cc2o1 | c |
<|startoftext|><L>CN(CCc1ccn<mask_1:4>)c1nc2ccc(F)cc2o1<mask_1:4> | 3 | 10 | 4 | cc1 | 4 | CN(CCc1ccncc1F)c1nc2ccc(F)cc2o1 | CN(CCc1ccncc1)c1nc2ccc(F)cc2o1 | cc1F |
<|startoftext|><L>CN(C<mask_1:2>ccncc1)c1nc2ccc(F)cc2o1<mask_1:2> | 3 | 4 | 2 | Cc1 | 2 | CN(Cc1ccncc1)c1nc2ccc(F)cc2o1 | CN(CCc1ccncc1)c1nc2ccc(F)cc2o1 | c1 |
<|startoftext|><L>CN(CCc1cc<mask_1:3>)c1nc2ccc(F)cc2o1<mask_1:3> | 4 | 9 | 3 | ncc1 | 3 | CN(CCc1cccs1)c1nc2ccc(F)cc2o1 | CN(CCc1ccncc1)c1nc2ccc(F)cc2o1 | cs1 |
<|startoftext|><L>O=C(O)c<mask_1:1>cc2ccc3cccc(C(=O)O)c3c12<mask_1:1> | 3 | 7 | 1 | 1cc | 1 | O=C(O)c1cc2ccc3cccc(C(=O)O)c3c12 | O=C(O)c1cccc2ccc3cccc(C(=O)O)c3c12 | 1 |
<|startoftext|><L>O<mask_1:1>c1cccc2ccc3cccc(C(=O)O)c3c12<mask_1:1> | 5 | 1 | 1 | =C(O) | 1 | OCc1cccc2ccc3cccc(C(=O)O)c3c12 | O=C(O)c1cccc2ccc3cccc(C(=O)O)c3c12 | C |
<|startoftext|><L>O=C(O)c<mask_1:1>cc2ccc3cccc(C(=O)O)c3c12<mask_1:1> | 3 | 7 | 1 | 1cc | 1 | O=C(O)c1cc2ccc3cccc(C(=O)O)c3c12 | O=C(O)c1cccc2ccc3cccc(C(=O)O)c3c12 | 1 |
<|startoftext|><L>O=C(O)c1cccc2ccc<mask_1:3>c(C(=O)O)c3c12<mask_1:3> | 4 | 16 | 3 | 3ccc | 3 | O=C(O)c1cccc2ccc3nsc(C(=O)O)c3c12 | O=C(O)c1cccc2ccc3cccc(C(=O)O)c3c12 | 3ns |
<|startoftext|><L>O=C(O)c<mask_1:4>2ccc3cccc(C(=O)O)c3c12<mask_1:4> | 5 | 7 | 4 | 1cccc | 4 | O=C(O)c1coc2ccc3cccc(C(=O)O)c3c12 | O=C(O)c1cccc2ccc3cccc(C(=O)O)c3c12 | 1coc |
<|startoftext|><L>O=C(O)c1cccc2ccc3cccc(<mask_1:2>(=O)O)c3c12<mask_1:2> | 1 | 22 | 2 | C | 2 | O=C(O)c1cccc2ccc3cccc(CC(=O)O)c3c12 | O=C(O)c1cccc2ccc3cccc(C(=O)O)c3c12 | CC |
<|startoftext|><L>O=C(O)c1cccc2<mask_1:1>3cccc(C(=O)O)c3c12<mask_1:1> | 3 | 13 | 1 | ccc | 1 | O=C(O)c1cccc2c3cccc(C(=O)O)c3c12 | O=C(O)c1cccc2ccc3cccc(C(=O)O)c3c12 | c |
<|startoftext|><L>O=C(O)c1cccc<mask_1:2>3cccc(C(=O)O)c3c12<mask_1:2> | 4 | 12 | 2 | 2ccc | 2 | O=C(O)c1cccc2c3cccc(C(=O)O)c3c12 | O=C(O)c1cccc2ccc3cccc(C(=O)O)c3c12 | 2c |
<|startoftext|><L>O=C(O)c1cccc2ccc<mask_1:4>(C(=O)O)c3c12<mask_1:4> | 5 | 16 | 4 | 3cccc | 4 | O=C(O)c1cccc2ccc3ccn(C(=O)O)c3c12 | O=C(O)c1cccc2ccc3cccc(C(=O)O)c3c12 | 3ccn |
<|startoftext|><L>O=C(O)c1<mask_1:5>ccc2ccc3cccc(C(=O)O)c3c12<mask_1:5> | 1 | 8 | 5 | c | 5 | O=C(O)c1c(Br)ccc2ccc3cccc(C(=O)O)c3c12 | O=C(O)c1cccc2ccc3cccc(C(=O)O)c3c12 | c(Br) |
<|startoftext|><L>Cc1ccc(-c2n[nH]c(NC(=O)c3ccccc3[N+](=O)[O<mask_1:3>2C)o1<mask_1:3> | 4 | 41 | 3 | -])c | 4 | Cc1ccc(-c2n[nH]c(NC(=O)c3ccccc3[N+](=O)[O-])c2C)o1 | Cc1ccc(-c2n[nH]c(NC(=O)c3ccccc3[N+](=O)[O-])c2C)o1 | -])c |
<|startoftext|><L>Cc1ccc(-c2n[nH]c(NC(=O)c3ccccc3[N+](=O)[<mask_1:6>)o1<mask_1:6> | 7 | 40 | 6 | O-])c2C | 6 | Cc1ccc(-c2n[nH]c(NC(=O)c3ccccc3[N+](=O)[O-])n2)o1 | Cc1ccc(-c2n[nH]c(NC(=O)c3ccccc3[N+](=O)[O-])c2C)o1 | O-])n2 |
<|startoftext|><L>Cc1ccc(-c2n[nH]c(NC<mask_1:1>O)c3ccccc3[N+](=O)[O-])c2C)o1<mask_1:1> | 2 | 19 | 1 | (= | 1 | Cc1ccc(-c2n[nH]c(NC(O)c3ccccc3[N+](=O)[O-])c2C)o1 | Cc1ccc(-c2n[nH]c(NC(=O)c3ccccc3[N+](=O)[O-])c2C)o1 | ( |
<|startoftext|><L>Cc1ccc(-c2n[nH]c(NC<mask_1:1>c3ccccc3[N+](=O)[O-])c2C)o1<mask_1:1> | 4 | 19 | 1 | (=O) | 1 | Cc1ccc(-c2n[nH]c(NCCc3ccccc3[N+](=O)[O-])c2C)o1 | Cc1ccc(-c2n[nH]c(NC(=O)c3ccccc3[N+](=O)[O-])c2C)o1 | C |
<|startoftext|><L>Cc1ccc(-c2n[nH]c(NC(=O)c3ccccc3[N+](=O)[O-])c2<mask_1:6>1<mask_1:6> | 3 | 46 | 6 | C)o | 6 | Cc1ccc(-c2n[nH]c(NC(=O)c3ccccc3[N+](=O)[O-])c2C#N)cc1 | Cc1ccc(-c2n[nH]c(NC(=O)c3ccccc3[N+](=O)[O-])c2C)o1 | C#N)cc |
<|startoftext|><L>Cc1ccc(-c2n[nH]c(NC(=O)c3c<mask_1:3>cccc3[N+](=O)[O-])c2C)o1<mask_1:3> | 0 | 26 | 3 | 3 | Cc1ccc(-c2n[nH]c(NC(=O)c3c(F)cccc3[N+](=O)[O-])c2C)o1 | Cc1ccc(-c2n[nH]c(NC(=O)c3ccccc3[N+](=O)[O-])c2C)o1 | (F) |
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<|startoftext|><L>Cc1ccc(-c2n[nH]c(NC(=O<mask_1:3>ccc3[N+](=O)[O-])c2C)o1<mask_1:3> | 5 | 22 | 3 | )c3cc | 3 | Cc1ccc(-c2n[nH]c(NC(=O)c3ccc3[N+](=O)[O-])c2C)o1 | Cc1ccc(-c2n[nH]c(NC(=O)c3ccccc3[N+](=O)[O-])c2C)o1 | )c3 |
<|startoftext|><L>Cc1ccc(-c2n[nH]c(NC(=O)c3ccccc3[N+](=O)[O-])c2<mask_1:4>1<mask_1:4> | 3 | 46 | 4 | C)o | 4 | Cc1ccc(-c2n[nH]c(NC(=O)c3ccccc3[N+](=O)[O-])c2C)cc1 | Cc1ccc(-c2n[nH]c(NC(=O)c3ccccc3[N+](=O)[O-])c2C)o1 | C)cc |
<|startoftext|><L>Cc1ccc(-c2n[nH]c(NC(=O)c3cc<mask_1:7>+](=O)[O-])c2C)o1<mask_1:7> | 6 | 27 | 7 | ccc3[N | 7 | Cc1ccc(-c2n[nH]c(NC(=O)c3ccccc3S[N+](=O)[O-])c2C)o1 | Cc1ccc(-c2n[nH]c(NC(=O)c3ccccc3[N+](=O)[O-])c2C)o1 | ccc3S[N |
<|startoftext|><L>Cc1ccc(-c2n<mask_1:2>(NC(=O)c3ccccc3[N+](=O)[O-])c2C)o1<mask_1:2> | 5 | 11 | 2 | [nH]c | 2 | Cc1ccc(-c2nsc(NC(=O)c3ccccc3[N+](=O)[O-])c2C)o1 | Cc1ccc(-c2n[nH]c(NC(=O)c3ccccc3[N+](=O)[O-])c2C)o1 | sc |