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stringlengths 47
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| first_mask_count
int64 0
16
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int64 0
157
| first_mask_gen_count
int64 1
16
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stringlengths 0
16
| first_mask_gen_count_real
int64 0
18
| generated_smiles
stringlengths 10
174
| original_smiles
stringlengths 10
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stringlengths 0
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|---|---|---|---|---|---|---|---|---|
<|startoftext|><L>COCCC(=O)N1C<mask_1:4>2CN(CC3COCCOC3)C[C@@]2(CO)C1<mask_1:4> | 5 | 12 | 4 | [C@H] | 4 | COCCC(=O)N1C[C@]2CN(CC3COCCOC3)C[C@@]2(CO)C1 | COCCC(=O)N1C[C@H]2CN(CC3COCCOC3)C[C@@]2(CO)C1 | [C@] |
<|startoftext|><L>COCCC(=O)N1C[C@H]2CN(CC3COCCOC3)C[C@@]<mask_1:1>1<mask_1:1> | 6 | 38 | 1 | 2(CO)C | 1 | COCCC(=O)N1C[C@H]2CN(CC3COCCOC3)C[C@@]21 | COCCC(=O)N1C[C@H]2CN(CC3COCCOC3)C[C@@]2(CO)C1 | 2 |
<|startoftext|><L>COCCC(=O)N1C[C@H]2CN(CC3CO<mask_1:4>C[C@@]2(CO)C1<mask_1:4> | 6 | 26 | 4 | CCOC3) | 4 | COCCC(=O)N1C[C@H]2CN(CC3COCC3)C[C@@]2(CO)C1 | COCCC(=O)N1C[C@H]2CN(CC3COCCOC3)C[C@@]2(CO)C1 | CC3) |
<|startoftext|><L>COCCC(=O)N1C[C@H]2CN(<mask_1:4>3COCCOC3)C[C@@]2(CO)C1<mask_1:4> | 2 | 21 | 4 | CC | 4 | COCCC(=O)N1C[C@H]2CN(CCOC3COCCOC3)C[C@@]2(CO)C1 | COCCC(=O)N1C[C@H]2CN(CC3COCCOC3)C[C@@]2(CO)C1 | CCOC |
<|startoftext|><L>COCCC<mask_1:1>N1C[C@H]2CN(CC3COCCOC3)C[C@@]2(CO)C1<mask_1:1> | 4 | 5 | 1 | (=O) | 1 | COCCCCN1C[C@H]2CN(CC3COCCOC3)C[C@@]2(CO)C1 | COCCC(=O)N1C[C@H]2CN(CC3COCCOC3)C[C@@]2(CO)C1 | C |
<|startoftext|><L>COCCC(=O)N1C[C@H]2CN(CC3CO<mask_1:6>C3)C[C@@]2(CO)C1<mask_1:6> | 3 | 26 | 6 | CCO | 6 | COCCC(=O)N1C[C@H]2CN(CC3COC(=O)CC3)C[C@@]2(CO)C1 | COCCC(=O)N1C[C@H]2CN(CC3COCCOC3)C[C@@]2(CO)C1 | C(=O)C |
<|startoftext|><L>COCCC(=O)N<mask_1:4>C[C@H]2CN(CC3COCCOC3)C[C@@]2(CO)C1<mask_1:4> | 1 | 10 | 4 | 1 | 4 | COCCC(=O)N1CCOC[C@H]2CN(CC3COCCOC3)C[C@@]2(CO)C1 | COCCC(=O)N1C[C@H]2CN(CC3COCCOC3)C[C@@]2(CO)C1 | 1CCO |
<|startoftext|><L>COCCC(=O)N1C[C@H]2CN(CC3COCCOC3)<mask_1:5>2(CO)C1<mask_1:5> | 6 | 32 | 5 | C[C@@] | 5 | COCCC(=O)N1C[C@H]2CN(CC3COCCOC3)C[C@]2(CO)C1 | COCCC(=O)N1C[C@H]2CN(CC3COCCOC3)C[C@@]2(CO)C1 | C[C@] |
<|startoftext|><L>COCCC(=O)N1C[C@H]2CN(CC3COCCOC3)<mask_1:5>2(CO)C1<mask_1:5> | 6 | 32 | 5 | C[C@@] | 5 | COCCC(=O)N1C[C@H]2CN(CC3COCCOC3)C[C@]2(CO)C1 | COCCC(=O)N1C[C@H]2CN(CC3COCCOC3)C[C@@]2(CO)C1 | C[C@] |
<|startoftext|><L>COCCC(=O)N1C[C@H]2CN(CC3COCCO<mask_1:3>)C[C@@]2(CO)C1<mask_1:3> | 2 | 29 | 3 | C3 | 3 | COCCC(=O)N1C[C@H]2CN(CC3COCCOCC3)C[C@@]2(CO)C1 | COCCC(=O)N1C[C@H]2CN(CC3COCCOC3)C[C@@]2(CO)C1 | CC3 |
<|startoftext|><L>O=C(c1ccccc1CN1CCCCC1)N1<mask_1:5>@H](Cc2cncc3ccccc23)C1<mask_1:5> | 6 | 24 | 5 | CCOC[C | 5 | O=C(c1ccccc1CN1CCCCC1)N1CCO[C@H](Cc2cncc3ccccc23)C1 | O=C(c1ccccc1CN1CCCCC1)N1CCOC[C@H](Cc2cncc3ccccc23)C1 | CCO[C |
<|startoftext|><L>O=C(c1ccccc1CN1CCCCC1)<mask_1:2>OC[C@H](Cc2cncc3ccccc23)C1<mask_1:2> | 4 | 22 | 2 | N1CC | 2 | O=C(c1ccccc1CN1CCCCC1)N1OC[C@H](Cc2cncc3ccccc23)C1 | O=C(c1ccccc1CN1CCCCC1)N1CCOC[C@H](Cc2cncc3ccccc23)C1 | N1 |
<|startoftext|><L>O=C(c1ccccc1CN<mask_1:1>)N1CCOC[C@H](Cc2cncc3ccccc23)C1<mask_1:1> | 7 | 14 | 1 | 1CCCCC1 | 1 | O=C(c1ccccc1CNO)N1CCOC[C@H](Cc2cncc3ccccc23)C1 | O=C(c1ccccc1CN1CCCCC1)N1CCOC[C@H](Cc2cncc3ccccc23)C1 | O |
<|startoftext|><L>O=C(c1ccccc1CN1CCCCC1)N1<mask_1:1>OC[C@H](Cc2cncc3ccccc23)C1<mask_1:1> | 2 | 24 | 1 | CC | 1 | O=C(c1ccccc1CN1CCCCC1)N1COC[C@H](Cc2cncc3ccccc23)C1 | O=C(c1ccccc1CN1CCCCC1)N1CCOC[C@H](Cc2cncc3ccccc23)C1 | C |
<|startoftext|><L>O=C(<mask_1:2>c1ccccc1CN1CCCCC1)N1CCOC[C@H](Cc2cncc3ccccc23)C1<mask_1:2> | 0 | 4 | 2 | 2 | O=C(COc1ccccc1CN1CCCCC1)N1CCOC[C@H](Cc2cncc3ccccc23)C1 | O=C(c1ccccc1CN1CCCCC1)N1CCOC[C@H](Cc2cncc3ccccc23)C1 | CO |
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<|startoftext|><L>O=C(c1ccccc1CN1CCCCC1)N1CCOC[C@H](C<mask_1:4>2cncc3ccccc23)C1<mask_1:4> | 1 | 35 | 4 | c | 4 | O=C(c1ccccc1CN1CCCCC1)N1CCOC[C@H](CCCOc2cncc3ccccc23)C1 | O=C(c1ccccc1CN1CCCCC1)N1CCOC[C@H](Cc2cncc3ccccc23)C1 | CCOc |
<|startoftext|><L>O=C(c1ccccc1CN1CCCCC1)N1CCOC<mask_1:5>H](Cc2cncc3ccccc23)C1<mask_1:5> | 3 | 28 | 5 | [C@ | 5 | O=C(c1ccccc1CN1CCCCC1)N1CCOCC[C@@H](Cc2cncc3ccccc23)C1 | O=C(c1ccccc1CN1CCCCC1)N1CCOC[C@H](Cc2cncc3ccccc23)C1 | C[C@@ |
<|startoftext|><L>O=C(c1ccccc1CN1CCCCC<mask_1:3>)N1CCOC[C@H](Cc2cncc3ccccc23)C1<mask_1:3> | 1 | 20 | 3 | 1 | 3 | O=C(c1ccccc1CN1CCCCC1=O)N1CCOC[C@H](Cc2cncc3ccccc23)C1 | O=C(c1ccccc1CN1CCCCC1)N1CCOC[C@H](Cc2cncc3ccccc23)C1 | 1=O |
<|startoftext|><L>O=C(c1ccccc1CN1CCCCC1)<mask_1:5>C@H](Cc2cncc3ccccc23)C1<mask_1:5> | 7 | 22 | 5 | N1CCOC[ | 5 | O=C(c1ccccc1CN1CCCCC1)N1CC[C@H](Cc2cncc3ccccc23)C1 | O=C(c1ccccc1CN1CCCCC1)N1CCOC[C@H](Cc2cncc3ccccc23)C1 | N1CC[ |
<|startoftext|><L>O=C(c1ccccc1CN1CC<mask_1:5>1CCOC[C@H](Cc2cncc3ccccc23)C1<mask_1:5> | 6 | 17 | 5 | CCC1)N | 5 | O=C(c1ccccc1CN1CCCC1)N1CCOC[C@H](Cc2cncc3ccccc23)C1 | O=C(c1ccccc1CN1CCCCC1)N1CCOC[C@H](Cc2cncc3ccccc23)C1 | CC1)N |
<|startoftext|><L>CC[C@@]1(CO)CCCN(C(=O)c2cc(Cn3ccnc3C(<mask_1:6>)C)n[nH]2)C1<mask_1:6> | 1 | 37 | 6 | C | 6 | CC[C@@]1(CO)CCCN(C(=O)c2cc(Cn3ccnc3C(=O)N(C)C)n[nH]2)C1 | CC[C@@]1(CO)CCCN(C(=O)c2cc(Cn3ccnc3C(C)C)n[nH]2)C1 | =O)N(C |
<|startoftext|><L>CC[C@@]1(<mask_1:2>CN(C(=O)c2cc(Cn3ccnc3C(C)C)n[nH]2)C1<mask_1:2> | 5 | 9 | 2 | CO)CC | 2 | CC[C@@]1(O)CN(C(=O)c2cc(Cn3ccnc3C(C)C)n[nH]2)C1 | CC[C@@]1(CO)CCCN(C(=O)c2cc(Cn3ccnc3C(C)C)n[nH]2)C1 | O) |
<|startoftext|><L>CC[C@@]1(CO)CC<mask_1:6>)c2cc(Cn3ccnc3C(C)C)n[nH]2)C1<mask_1:6> | 7 | 14 | 6 | CN(C(=O | 6 | CC[C@@]1(CO)CCN(C(=O)c2cc(Cn3ccnc3C(C)C)n[nH]2)C1 | CC[C@@]1(CO)CCCN(C(=O)c2cc(Cn3ccnc3C(C)C)n[nH]2)C1 | N(C(=O |
<|startoftext|><L>CC[C@@]1(C<mask_1:6>N(C(=O)c2cc(Cn3ccnc3C(C)C)n[nH]2)C1<mask_1:6> | 5 | 10 | 6 | O)CCC | 6 | CC[C@@]1(C(=O)O)N(C(=O)c2cc(Cn3ccnc3C(C)C)n[nH]2)C1 | CC[C@@]1(CO)CCCN(C(=O)c2cc(Cn3ccnc3C(C)C)n[nH]2)C1 | (=O)O) |
<|startoftext|><L>CC[C@@]1<mask_1:2>)CCCN(C(=O)c2cc(Cn3ccnc3C(C)C)n[nH]2)C1<mask_1:2> | 3 | 8 | 2 | (CO | 2 | CC[C@@]1(O)CCCN(C(=O)c2cc(Cn3ccnc3C(C)C)n[nH]2)C1 | CC[C@@]1(CO)CCCN(C(=O)c2cc(Cn3ccnc3C(C)C)n[nH]2)C1 | (O |
<|startoftext|><L>CC<mask_1:6>1(CO)CCCN(C(=O)c2cc(Cn3ccnc3C(C)C)n[nH]2)C1<mask_1:6> | 5 | 2 | 6 | [C@@] | 6 | CCC[C@@]1(CO)CCCN(C(=O)c2cc(Cn3ccnc3C(C)C)n[nH]2)C1 | CC[C@@]1(CO)CCCN(C(=O)c2cc(Cn3ccnc3C(C)C)n[nH]2)C1 | C[C@@] |
<|startoftext|><L>CC[C@@]1(CO)CCC<mask_1:3>(C(=O)c2cc(Cn3ccnc3C(C)C)n[nH]2)C1<mask_1:3> | 1 | 15 | 3 | N | 3 | CC[C@@]1(CO)CCCCCN(C(=O)c2cc(Cn3ccnc3C(C)C)n[nH]2)C1 | CC[C@@]1(CO)CCCN(C(=O)c2cc(Cn3ccnc3C(C)C)n[nH]2)C1 | CCN |
<|startoftext|><L>CC[C@@]1(CO)CCCN(C(=O)c2cc(C<mask_1:4>ccnc3C(C)C)n[nH]2)C1<mask_1:4> | 2 | 28 | 4 | n3 | 4 | CC[C@@]1(CO)CCCN(C(=O)c2cc(COc3cccnc3C(C)C)n[nH]2)C1 | CC[C@@]1(CO)CCCN(C(=O)c2cc(Cn3ccnc3C(C)C)n[nH]2)C1 | Oc3c |
<|startoftext|><L>CC[C@@]1(CO)CCCN(C(=O<mask_1:5>c(Cn3ccnc3C(C)C)n[nH]2)C1<mask_1:5> | 4 | 21 | 5 | )c2c | 5 | CC[C@@]1(CO)CCCN(C(=O)Nc2cc(Cn3ccnc3C(C)C)n[nH]2)C1 | CC[C@@]1(CO)CCCN(C(=O)c2cc(Cn3ccnc3C(C)C)n[nH]2)C1 | )Nc2c |
<|startoftext|><L>CC[C@<mask_1:3>CCCN(C(=O)c2cc(Cn3ccnc3C(C)C)n[nH]2)C1<mask_1:3> | 7 | 5 | 3 | @]1(CO) | 3 | CC[C@H]1CCCN(C(=O)c2cc(Cn3ccnc3C(C)C)n[nH]2)C1 | CC[C@@]1(CO)CCCN(C(=O)c2cc(Cn3ccnc3C(C)C)n[nH]2)C1 | H]1 |
<|startoftext|><L>Cc1[nH]c(=O<mask_1:4>N)c(C)c1CCC(=O)NCCCn1cncn1<mask_1:4> | 5 | 11 | 4 | )c(C# | 4 | Cc1[nH]c(=O)c(CN)c(C)c1CCC(=O)NCCCn1cncn1 | Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCCn1cncn1 | )c(C |
<|startoftext|><L>Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=<mask_1:6>)NCCCn1cncn1<mask_1:6> | 1 | 29 | 6 | O | 6 | Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)C(=O)NCCCn1cncn1 | Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCCn1cncn1 | O)C(=O |
<|startoftext|><L>Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCC<mask_1:6>cncn1<mask_1:6> | 3 | 34 | 6 | Cn1 | 6 | Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCOCCc1ccncn1 | Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCCn1cncn1 | OCCc1c |
<|startoftext|><L>Cc1[nH]c(=O)c(C#N)c(C)c1C<mask_1:1>O)NCCCn1cncn1<mask_1:1> | 4 | 25 | 1 | CC(= | 1 | Cc1[nH]c(=O)c(C#N)c(C)c1C(O)NCCCn1cncn1 | Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCCn1cncn1 | ( |
<|startoftext|><L>Cc1[nH]c(=O)c(C#N)c(<mask_1:6>CC(=O)NCCCn1cncn1<mask_1:6> | 5 | 20 | 6 | C)c1C | 6 | Cc1[nH]c(=O)c(C#N)c(C)c1CCCC(=O)NCCCn1cncn1 | Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCCn1cncn1 | C)c1CC |
<|startoftext|><L>Cc1[nH]c(=O)c(C#N)c(C)c1<mask_1:6>CCC(=O)NCCCn1cncn1<mask_1:6> | 0 | 24 | 6 | 6 | Cc1[nH]c(=O)c(C#N)c(C)c1CC(=O)CCC(=O)NCCCn1cncn1 | Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCCn1cncn1 | CC(=O) |
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<|startoftext|><L>C<mask_1:6>[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCCn1cncn1<mask_1:6> | 2 | 1 | 6 | c1 | 6 | CC(C)c1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCCn1cncn1 | Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCCn1cncn1 | C(C)c1 |
<|startoftext|><L>Cc1[nH]c(=O)c(C#N)c(<mask_1:4>CC(=O)NCCCn1cncn1<mask_1:4> | 5 | 20 | 4 | C)c1C | 4 | Cc1[nH]c(=O)c(C#N)c(C)c1CC(=O)NCCCn1cncn1 | Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCCn1cncn1 | C)c1 |
<|startoftext|><L>Cc1[nH]c(=O)c(C#N)c(C)c1C<mask_1:6>(=O)NCCCn1cncn1<mask_1:6> | 2 | 25 | 6 | CC | 6 | Cc1[nH]c(=O)c(C#N)c(C)c1CCCN(C)(=O)NCCCn1cncn1 | Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCCn1cncn1 | CCN(C) |
<|startoftext|><L>Cc1[nH]c(=O)c(C#N)c(C)c1CCC(<mask_1:6>CCCn1cncn1<mask_1:6> | 4 | 28 | 6 | =O)N | 6 | Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCCCCn1cncn1 | Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCCn1cncn1 | =O)NCC |
<|startoftext|><L>CC(C)n1ccc2c1CN(C(=O)Cc1c<mask_1:4>co1)Cc1cn(Cc3ccccn3)nc1-2<mask_1:4> | 1 | 25 | 4 | c | 4 | CC(C)n1ccc2c1CN(C(=O)Cc1cc(F)co1)Cc1cn(Cc3ccccn3)nc1-2 | CC(C)n1ccc2c1CN(C(=O)Cc1ccco1)Cc1cn(Cc3ccccn3)nc1-2 | c(F) |
<|startoftext|><L>CC(C)n1ccc2c1CN(C(=O)Cc1ccco1)Cc1cn(<mask_1:7>c3ccccn3)nc1-2<mask_1:7> | 1 | 36 | 7 | C | 7 | CC(C)n1ccc2c1CN(C(=O)Cc1ccco1)Cc1cn(CC(=O)Nc3ccccn3)nc1-2 | CC(C)n1ccc2c1CN(C(=O)Cc1ccco1)Cc1cn(Cc3ccccn3)nc1-2 | CC(=O)N |
<|startoftext|><L>CC(C)n1ccc2c1CN(C(=O)C<mask_1:7>1)Cc1cn(Cc3ccccn3)nc1-2<mask_1:7> | 6 | 22 | 7 | c1ccco | 7 | CC(C)n1ccc2c1CN(C(=O)Cc1cncnc1)Cc1cn(Cc3ccccn3)nc1-2 | CC(C)n1ccc2c1CN(C(=O)Cc1ccco1)Cc1cn(Cc3ccccn3)nc1-2 | c1cncnc |
<|startoftext|><L>CC(C)n1ccc2c1CN(C(=O)Cc1ccco1)Cc1cn(Cc3ccccn3)n<mask_1:4>-2<mask_1:4> | 2 | 47 | 4 | c1 | 4 | CC(C)n1ccc2c1CN(C(=O)Cc1ccco1)Cc1cn(Cc3ccccn3)nc1cn-2 | CC(C)n1ccc2c1CN(C(=O)Cc1ccco1)Cc1cn(Cc3ccccn3)nc1-2 | c1cn |
<|startoftext|><L>CC(C)n1ccc2c1CN(C(=O)Cc1ccco1)Cc1cn(<mask_1:7>3ccccn3)nc1-2<mask_1:7> | 2 | 36 | 7 | Cc | 7 | CC(C)n1ccc2c1CN(C(=O)Cc1ccco1)Cc1cn(C(=O)Nc3ccccn3)nc1-2 | CC(C)n1ccc2c1CN(C(=O)Cc1ccco1)Cc1cn(Cc3ccccn3)nc1-2 | C(=O)Nc |
<|startoftext|><L>CC(C)n1ccc2c1CN(C(<mask_1:6>cco1)Cc1cn(Cc3ccccn3)nc1-2<mask_1:6> | 7 | 18 | 6 | =O)Cc1c | 6 | CC(C)n1ccc2c1CN(C(=O)c1ccco1)Cc1cn(Cc3ccccn3)nc1-2 | CC(C)n1ccc2c1CN(C(=O)Cc1ccco1)Cc1cn(Cc3ccccn3)nc1-2 | =O)c1c |
<|startoftext|><L>CC(C)n1ccc2c1CN(C(=O)Cc1c<mask_1:4>o1)Cc1cn(Cc3ccccn3)nc1-2<mask_1:4> | 2 | 25 | 4 | cc | 4 | CC(C)n1ccc2c1CN(C(=O)Cc1c[nH]o1)Cc1cn(Cc3ccccn3)nc1-2 | CC(C)n1ccc2c1CN(C(=O)Cc1ccco1)Cc1cn(Cc3ccccn3)nc1-2 | [nH] |
<|startoftext|><L>CC(C)n1ccc2c1CN(C(=O)Cc1ccco1)Cc1cn(Cc3cc<mask_1:5>n3)nc1-2<mask_1:5> | 2 | 41 | 5 | cc | 5 | CC(C)n1ccc2c1CN(C(=O)Cc1ccco1)Cc1cn(Cc3cccc(F)n3)nc1-2 | CC(C)n1ccc2c1CN(C(=O)Cc1ccco1)Cc1cn(Cc3ccccn3)nc1-2 | cc(F) |
<|startoftext|><L>CC<mask_1:6>c2c1CN(C(=O)Cc1ccco1)Cc1cn(Cc3ccccn3)nc1-2<mask_1:6> | 7 | 2 | 6 | (C)n1cc | 6 | CCOc1cccc2c1CN(C(=O)Cc1ccco1)Cc1cn(Cc3ccccn3)nc1-2 | CC(C)n1ccc2c1CN(C(=O)Cc1ccco1)Cc1cn(Cc3ccccn3)nc1-2 | Oc1ccc |
<|startoftext|><L>CC(C)n1ccc2c1CN(C(=O)Cc1ccco1)Cc1cn(Cc3c<mask_1:2>3)nc1-2<mask_1:2> | 4 | 40 | 2 | cccn | 3 | CC(C)n1ccc2c1CN(C(=O)Cc1ccco1)Cc1cn(Cc3cccs3)nc1-2 | CC(C)n1ccc2c1CN(C(=O)Cc1ccco1)Cc1cn(Cc3ccccn3)nc1-2 | ccs |
<|startoftext|><L>COC(=O)<mask_1:3>H]1C[C@@H](C(=O)OC)c2nc3cc(C)ccc3nc21<mask_1:3> | 4 | 7 | 3 | [C@@ | 3 | COC(=O)[C@H]1C[C@@H](C(=O)OC)c2nc3cc(C)ccc3nc21 | COC(=O)[C@@H]1C[C@@H](C(=O)OC)c2nc3cc(C)ccc3nc21 | [C@ |
<|startoftext|><L>COC(=O)[C@@H]1C<mask_1:2>C(=O)OC)c2nc3cc(C)ccc3nc21<mask_1:2> | 7 | 15 | 2 | [C@@H]( | 2 | COC(=O)[C@@H]1CN(C(=O)OC)c2nc3cc(C)ccc3nc21 | COC(=O)[C@@H]1C[C@@H](C(=O)OC)c2nc3cc(C)ccc3nc21 | N( |
<|startoftext|><L>COC(=O<mask_1:7>[C@@H]1C[C@@H](C(=O)OC)c2nc3cc(C)ccc3nc21<mask_1:7> | 1 | 6 | 7 | ) | 7 | COC(=O)C(=O)C[C@@H]1C[C@@H](C(=O)OC)c2nc3cc(C)ccc3nc21 | COC(=O)[C@@H]1C[C@@H](C(=O)OC)c2nc3cc(C)ccc3nc21 | )C(=O)C |
<|startoftext|><L>COC(=O)[C@@H]1C[C@@H](C(=O<mask_1:3>OC)c2nc3cc(C)ccc3nc21<mask_1:3> | 1 | 26 | 3 | ) | 3 | COC(=O)[C@@H]1C[C@@H](C(=O)NCOC)c2nc3cc(C)ccc3nc21 | COC(=O)[C@@H]1C[C@@H](C(=O)OC)c2nc3cc(C)ccc3nc21 | )NC |
<|startoftext|><L>COC(=O)[C@@H]1C[C@@H](<mask_1:7>=O)OC)c2nc3cc(C)ccc3nc21<mask_1:7> | 2 | 22 | 7 | C( | 7 | COC(=O)[C@@H]1C[C@@H](OC)N(C(=O)OC)c2nc3cc(C)ccc3nc21 | COC(=O)[C@@H]1C[C@@H](C(=O)OC)c2nc3cc(C)ccc3nc21 | OC)N(C( |
<|startoftext|><L>COC(=O)[C@@H]1C[C@@H](C(<mask_1:7>O)OC)c2nc3cc(C)ccc3nc21<mask_1:7> | 1 | 24 | 7 | = | 7 | COC(=O)[C@@H]1C[C@@H](C(F)(F)C(O)OC)c2nc3cc(C)ccc3nc21 | COC(=O)[C@@H]1C[C@@H](C(=O)OC)c2nc3cc(C)ccc3nc21 | F)(F)C( |
<|startoftext|><L>COC(=O)[C@@H]1C[C@@H](<mask_1:2>)c2nc3cc(C)ccc3nc21<mask_1:2> | 7 | 22 | 2 | C(=O)OC | 2 | COC(=O)[C@@H]1C[C@@H](OC)c2nc3cc(C)ccc3nc21 | COC(=O)[C@@H]1C[C@@H](C(=O)OC)c2nc3cc(C)ccc3nc21 | OC |
<|startoftext|><L>COC(=O)[C@@H]1C[C@@H](C(=O)OC)c2<mask_1:7>C)ccc3nc21<mask_1:7> | 6 | 32 | 7 | nc3cc( | 7 | COC(=O)[C@@H]1C[C@@H](C(=O)OC)c2nc3cc(OC)ccc3nc21 | COC(=O)[C@@H]1C[C@@H](C(=O)OC)c2nc3cc(C)ccc3nc21 | nc3cc(O |
<|startoftext|><L>COC<mask_1:6>=O)[C@@H]1C[C@@H](C(=O)OC)c2nc3cc(C)ccc3nc21<mask_1:6> | 1 | 3 | 6 | ( | 5 | COCCCNC(=O)[C@@H]1C[C@@H](C(=O)OC)c2nc3cc(C)ccc3nc21 | COC(=O)[C@@H]1C[C@@H](C(=O)OC)c2nc3cc(C)ccc3nc21 | CCNC( |
<|startoftext|><L>COC(=O)[C@@H]1C[C@@H](C(=O)OC)c2nc3cc(C<mask_1:5>3nc21<mask_1:5> | 4 | 39 | 5 | )ccc | 5 | COC(=O)[C@@H]1C[C@@H](C(=O)OC)c2nc3cc(Cl)ccc3nc21 | COC(=O)[C@@H]1C[C@@H](C(=O)OC)c2nc3cc(C)ccc3nc21 | l)ccc |
<|startoftext|><L>O=C1O[C@@H](/C(=C\Nc2ccc<mask_1:8>ccccc3)cc2)[N+](=O)[O-])c2ccccc21<mask_1:8> | 4 | 24 | 8 | (Oc3 | 8 | O=C1O[C@@H](/C(=C\Nc2ccc(C(=O)c3ccccc3)cc2)[N+](=O)[O-])c2ccccc21 | O=C1O[C@@H](/C(=C\Nc2ccc(Oc3ccccc3)cc2)[N+](=O)[O-])c2ccccc21 | (C(=O)c3 |
<|startoftext|><L>O=C1O[C@@H](/C(=C\Nc2ccc(Oc3cccc<mask_1:9>)cc2)[N+](=O)[O-])c2ccccc21<mask_1:9> | 2 | 32 | 9 | c3 | 8 | O=C1O[C@@H](/C(=C\Nc2ccc(Oc3ccccc3C(=O)O)cc2)[N+](=O)[O-])c2ccccc21 | O=C1O[C@@H](/C(=C\Nc2ccc(Oc3ccccc3)cc2)[N+](=O)[O-])c2ccccc21 | c3C(=O)O |
<|startoftext|><L>O=C1O[C@@H](/C(=C\Nc2<mask_1:4>c3ccccc3)cc2)[N+](=O)[O-])c2ccccc21<mask_1:4> | 5 | 21 | 4 | ccc(O | 4 | O=C1O[C@@H](/C(=C\Nc2nn(-c3ccccc3)cc2)[N+](=O)[O-])c2ccccc21 | O=C1O[C@@H](/C(=C\Nc2ccc(Oc3ccccc3)cc2)[N+](=O)[O-])c2ccccc21 | nn(- |
<|startoftext|><L>O=C1O[C@@H](/C<mask_1:1>\Nc2ccc(Oc3ccccc3)cc2)[N+](=O)[O-])c2ccccc21<mask_1:1> | 3 | 14 | 1 | (=C | 1 | O=C1O[C@@H](/C(\Nc2ccc(Oc3ccccc3)cc2)[N+](=O)[O-])c2ccccc21 | O=C1O[C@@H](/C(=C\Nc2ccc(Oc3ccccc3)cc2)[N+](=O)[O-])c2ccccc21 | ( |
<|startoftext|><L>O=C1O[C@@H](/C(=C\<mask_1:9>Nc2ccc(Oc3ccccc3)cc2)[N+](=O)[O-])c2ccccc21<mask_1:9> | 0 | 18 | 9 | 9 | O=C1O[C@@H](/C(=C\Nc2ccccc2Nc2ccc(Oc3ccccc3)cc2)[N+](=O)[O-])c2ccccc21 | O=C1O[C@@H](/C(=C\Nc2ccc(Oc3ccccc3)cc2)[N+](=O)[O-])c2ccccc21 | Nc2ccccc2 |
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<|startoftext|><L>O=C1O[C@@H](/C(=C\Nc2c<mask_1:7>Oc3ccccc3)cc2)[N+](=O)[O-])c2ccccc21<mask_1:7> | 3 | 22 | 7 | cc( | 7 | O=C1O[C@@H](/C(=C\Nc2ccc(OCCCOc3ccccc3)cc2)[N+](=O)[O-])c2ccccc21 | O=C1O[C@@H](/C(=C\Nc2ccc(Oc3ccccc3)cc2)[N+](=O)[O-])c2ccccc21 | cc(OCCC |
<|startoftext|><L>O=C1O[C@@H](/C<mask_1:2>Nc2ccc(Oc3ccccc3)cc2)[N+](=O)[O-])c2ccccc21<mask_1:2> | 4 | 14 | 2 | (=C\ | 2 | O=C1O[C@@H](/C(=Nc2ccc(Oc3ccccc3)cc2)[N+](=O)[O-])c2ccccc21 | O=C1O[C@@H](/C(=C\Nc2ccc(Oc3ccccc3)cc2)[N+](=O)[O-])c2ccccc21 | (= |
<|startoftext|><L>O=C1O[C@@H](/C(=C\Nc2ccc(<mask_1:7>c3ccccc3)cc2)[N+](=O)[O-])c2ccccc21<mask_1:7> | 1 | 25 | 7 | O | 7 | O=C1O[C@@H](/C(=C\Nc2ccc(NC(=O)Nc3ccccc3)cc2)[N+](=O)[O-])c2ccccc21 | O=C1O[C@@H](/C(=C\Nc2ccc(Oc3ccccc3)cc2)[N+](=O)[O-])c2ccccc21 | NC(=O)N |
<|startoftext|><L>O=C1O[C@@H](/C(=C\Nc2cc<mask_1:5>c3ccccc3)cc2)[N+](=O)[O-])c2ccccc21<mask_1:5> | 3 | 23 | 5 | c(O | 5 | O=C1O[C@@H](/C(=C\Nc2ccc(OCCc3ccccc3)cc2)[N+](=O)[O-])c2ccccc21 | O=C1O[C@@H](/C(=C\Nc2ccc(Oc3ccccc3)cc2)[N+](=O)[O-])c2ccccc21 | c(OCC |
<|startoftext|><L>O=C1O[C@@H](/C(=C\Nc2ccc(Oc3ccccc3)cc2)[N+](=O)<mask_1:6>c2ccccc21<mask_1:6> | 5 | 47 | 6 | [O-]) | 6 | O=C1O[C@@H](/C(=C\Nc2ccc(Oc3ccccc3)cc2)[N+](=O)[O-])Cc2ccccc21 | O=C1O[C@@H](/C(=C\Nc2ccc(Oc3ccccc3)cc2)[N+](=O)[O-])c2ccccc21 | [O-])C |
<|startoftext|><L>COC(=O)CN<mask_1:5>1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1<mask_1:5> | 2 | 9 | 5 | (c | 5 | COC(=O)CN(CCCc1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 | COC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 | (CCCc |
<|startoftext|><L>COC(=O)CN(c1ccc(<mask_1:2>C)c(C)c1)S(=O)(=O)c1ccccc1<mask_1:2> | 0 | 16 | 2 | 2 | COC(=O)CN(c1ccc(OCC)c(C)c1)S(=O)(=O)c1ccccc1 | COC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 | OC |
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<|startoftext|><L>COC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)<mask_1:5>cccc1<mask_1:5> | 3 | 34 | 5 | c1c | 5 | COC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)CCc1ccccc1 | COC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 | CCc1c |
<|startoftext|><L>C<mask_1:3>OC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1<mask_1:3> | 0 | 1 | 3 | 3 | COCCOC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 | COC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 | OCC |
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<|startoftext|><L>COC(=O)CN(c1<mask_1:2>c(C)c1)S(=O)(=O)c1ccccc1<mask_1:2> | 6 | 12 | 2 | ccc(C) | 2 | COC(=O)CN(c1scc(C)c1)S(=O)(=O)c1ccccc1 | COC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 | sc |
<|startoftext|><L>COC(=O)CN(c1cc<mask_1:6>C)c(C)c1)S(=O)(=O)c1ccccc1<mask_1:6> | 2 | 14 | 6 | c( | 6 | COC(=O)CN(c1cc(Cl)c(C)c(C)c1)S(=O)(=O)c1ccccc1 | COC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 | (Cl)c( |
<|startoftext|><L>COC(=O)CN(c1ccc(C)c(C)c1)<mask_1:1>S(=O)(=O)c1ccccc1<mask_1:1> | 0 | 25 | 1 | 1 | COC(=O)CN(c1ccc(C)c(C)c1)CS(=O)(=O)c1ccccc1 | COC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 | C |
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<|startoftext|><L>COC(=O)CN(c1ccc(<mask_1:6>C)c1)S(=O)(=O)c1ccccc1<mask_1:6> | 4 | 16 | 6 | C)c( | 6 | COC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 | COC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 | OC)c(O |
<|startoftext|><L>COC(=O)CN(c1ccc(C<mask_1:5>C)c1)S(=O)(=O)c1ccccc1<mask_1:5> | 3 | 17 | 5 | )c( | 5 | COC(=O)CN(c1ccc(Cl)c(OC)c1)S(=O)(=O)c1ccccc1 | COC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 | l)c(O |
<|startoftext|><L>COC(=O)CN(c1cc<mask_1:4>C)c1)S(=O)(=O)c1ccccc1<mask_1:4> | 6 | 14 | 4 | c(C)c( | 4 | COC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1 | COC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 | cc(O |
<|startoftext|><L>Nn1c(SCC(=O)NC(=O)Nc2ccccc2)nc2scc<mask_1:7>3ccccc3)c2c1=O<mask_1:7> | 3 | 34 | 7 | (-c | 7 | Nn1c(SCC(=O)NC(=O)Nc2ccccc2)nc2scc(C(=O)c3ccccc3)c2c1=O | Nn1c(SCC(=O)NC(=O)Nc2ccccc2)nc2scc(-c3ccccc3)c2c1=O | (C(=O)c |
<|startoftext|><L>Nn1c(SCC(=O)NC(=O)Nc2ccccc2)nc<mask_1:7>c(-c3ccccc3)c2c1=O<mask_1:7> | 3 | 30 | 7 | 2sc | 7 | Nn1c(SCC(=O)NC(=O)Nc2ccccc2)nc2sc(Cl)c(-c3ccccc3)c2c1=O | Nn1c(SCC(=O)NC(=O)Nc2ccccc2)nc2scc(-c3ccccc3)c2c1=O | 2sc(Cl) |
<|startoftext|><L>Nn1c(S<mask_1:4>NC(=O)Nc2ccccc2)nc2scc(-c3ccccc3)c2c1=O<mask_1:4> | 6 | 6 | 4 | CC(=O) | 4 | Nn1c(SCCCCNC(=O)Nc2ccccc2)nc2scc(-c3ccccc3)c2c1=O | Nn1c(SCC(=O)NC(=O)Nc2ccccc2)nc2scc(-c3ccccc3)c2c1=O | CCCC |
<|startoftext|><L>Nn1c(SCC(=O)NC(=O)Nc2ccccc2)nc2scc(-c3cccc<mask_1:6>)c2c1=O<mask_1:6> | 2 | 42 | 6 | c3 | 6 | Nn1c(SCC(=O)NC(=O)Nc2ccccc2)nc2scc(-c3cccc(Cl)c3)c2c1=O | Nn1c(SCC(=O)NC(=O)Nc2ccccc2)nc2scc(-c3ccccc3)c2c1=O | (Cl)c3 |
<|startoftext|><L>Nn<mask_1:5>CC(=O)NC(=O)Nc2ccccc2)nc2scc(-c3ccccc3)c2c1=O<mask_1:5> | 4 | 2 | 5 | 1c(S | 5 | Nn1c(SCCC(=O)NC(=O)Nc2ccccc2)nc2scc(-c3ccccc3)c2c1=O | Nn1c(SCC(=O)NC(=O)Nc2ccccc2)nc2scc(-c3ccccc3)c2c1=O | 1c(SC |
<|startoftext|><L>Nn1c(SCC<mask_1:3>NC(=O)Nc2ccccc2)nc2scc(-c3ccccc3)c2c1=O<mask_1:3> | 4 | 8 | 3 | (=O) | 3 | Nn1c(SCCOCCNC(=O)Nc2ccccc2)nc2scc(-c3ccccc3)c2c1=O | Nn1c(SCC(=O)NC(=O)Nc2ccccc2)nc2scc(-c3ccccc3)c2c1=O | OCC |
<|startoftext|><L>Nn1c(SCC(=O)NC(=O)Nc2ccccc2)nc2scc(-c3ccc<mask_1:7>c2c1=O<mask_1:7> | 4 | 41 | 7 | cc3) | 7 | Nn1c(SCC(=O)NC(=O)Nc2ccccc2)nc2scc(-c3cccc(F)c3)c2c1=O | Nn1c(SCC(=O)NC(=O)Nc2ccccc2)nc2scc(-c3ccccc3)c2c1=O | c(F)c3) |
<|startoftext|><L>Nn1c(SCC(=O)N<mask_1:3>Nc2ccccc2)nc2scc(-c3ccccc3)c2c1=O<mask_1:3> | 5 | 13 | 3 | C(=O) | 3 | Nn1c(SCC(=O)NCCCNc2ccccc2)nc2scc(-c3ccccc3)c2c1=O | Nn1c(SCC(=O)NC(=O)Nc2ccccc2)nc2scc(-c3ccccc3)c2c1=O | CCC |
<|startoftext|><L>Nn1c(SCC(=O)NC(=<mask_1:3>2ccccc2)nc2scc(-c3ccccc3)c2c1=O<mask_1:3> | 4 | 16 | 3 | O)Nc | 3 | Nn1c(SCC(=O)NC(=O)c2ccccc2)nc2scc(-c3ccccc3)c2c1=O | Nn1c(SCC(=O)NC(=O)Nc2ccccc2)nc2scc(-c3ccccc3)c2c1=O | O)c |
<|startoftext|><L>Nn1c(SCC(=O)NC(=<mask_1:3>Nc2ccccc2)nc2scc(-c3ccccc3)c2c1=O<mask_1:3> | 2 | 16 | 3 | O) | 3 | Nn1c(SCC(=O)NC(=O)NNc2ccccc2)nc2scc(-c3ccccc3)c2c1=O | Nn1c(SCC(=O)NC(=O)Nc2ccccc2)nc2scc(-c3ccccc3)c2c1=O | O)N |
<|startoftext|><L>O=C(c1cccc(-n2cnnc2)c1)N1CCC(c2cccc(Cc3ccc<mask_1:4>)CC1<mask_1:4> | 6 | 42 | 4 | cc3)n2 | 5 | O=C(c1cccc(-n2cnnc2)c1)N1CCC(c2cccc(Cc3cccs3)n2)CC1 | O=C(c1cccc(-n2cnnc2)c1)N1CCC(c2cccc(Cc3ccccc3)n2)CC1 | s3)n2 |
<|startoftext|><L>O=C(c1cccc(-n2cnnc2)c1)N1CCC(c2cc<mask_1:1>Cc3ccccc3)n2)CC1<mask_1:1> | 3 | 33 | 1 | cc( | 1 | O=C(c1cccc(-n2cnnc2)c1)N1CCC(c2cc(Cc3ccccc3)n2)CC1 | O=C(c1cccc(-n2cnnc2)c1)N1CCC(c2cccc(Cc3ccccc3)n2)CC1 | ( |
<|startoftext|><L>O=C(c1cccc(-n2cnnc2)c1)N1CCC(c2cccc(Cc3c<mask_1:5>ccc3)n2)CC1<mask_1:5> | 1 | 40 | 5 | c | 5 | O=C(c1cccc(-n2cnnc2)c1)N1CCC(c2cccc(Cc3cc(Cl)ccc3)n2)CC1 | O=C(c1cccc(-n2cnnc2)c1)N1CCC(c2cccc(Cc3ccccc3)n2)CC1 | c(Cl) |
<|startoftext|><L>O=C(c1cccc(-n2cnnc2)c1)N1CCC(c2cccc(Cc3<mask_1:2>3)n2)CC1<mask_1:2> | 5 | 39 | 2 | ccccc | 2 | O=C(c1cccc(-n2cnnc2)c1)N1CCC(c2cccc(Cc3cs3)n2)CC1 | O=C(c1cccc(-n2cnnc2)c1)N1CCC(c2cccc(Cc3ccccc3)n2)CC1 | cs |
<|startoftext|><L>O=C(c1cccc(-n2cnnc2)c1)N1CCC(c2cccc(Cc3ccccc3<mask_1:4>C1<mask_1:4> | 5 | 45 | 4 | )n2)C | 4 | O=C(c1cccc(-n2cnnc2)c1)N1CCC(c2cccc(Cc3ccccc3)n2)C1 | O=C(c1cccc(-n2cnnc2)c1)N1CCC(c2cccc(Cc3ccccc3)n2)CC1 | )n2) |
<|startoftext|><L>O=C(c1cccc(-n2cnnc2)c1)N1CCC(c2cccc(Cc3ccc<mask_1:7>n2)CC1<mask_1:7> | 4 | 42 | 7 | cc3) | 7 | O=C(c1cccc(-n2cnnc2)c1)N1CCC(c2cccc(Cc3cccc(F)c3)n2)CC1 | O=C(c1cccc(-n2cnnc2)c1)N1CCC(c2cccc(Cc3ccccc3)n2)CC1 | c(F)c3) |
<|startoftext|><L>O=C(c1cccc(-n2cnnc2)c1)N1CC<mask_1:7>2cccc(Cc3ccccc3)n2)CC1<mask_1:7> | 3 | 27 | 7 | C(c | 7 | O=C(c1cccc(-n2cnnc2)c1)N1CCC(O)(Cc2cccc(Cc3ccccc3)n2)CC1 | O=C(c1cccc(-n2cnnc2)c1)N1CCC(c2cccc(Cc3ccccc3)n2)CC1 | C(O)(Cc |
<|startoftext|><L>O=C(c1cccc<mask_1:6>cnnc2)c1)N1CCC(c2cccc(Cc3ccccc3)n2)CC1<mask_1:6> | 4 | 10 | 6 | (-n2 | 6 | O=C(c1cccc(OCCn2cnnc2)c1)N1CCC(c2cccc(Cc3ccccc3)n2)CC1 | O=C(c1cccc(-n2cnnc2)c1)N1CCC(c2cccc(Cc3ccccc3)n2)CC1 | (OCCn2 |
<|startoftext|><L>O=C(c1cccc(-n2cnnc2)c1)N1CCC(c2ccc<mask_1:7>cccc3)n2)CC1<mask_1:7> | 6 | 34 | 7 | c(Cc3c | 7 | O=C(c1cccc(-n2cnnc2)c1)N1CCC(c2cccc(OCc3ccccc3)n2)CC1 | O=C(c1cccc(-n2cnnc2)c1)N1CCC(c2cccc(Cc3ccccc3)n2)CC1 | c(OCc3c |
<|startoftext|><L>O=C(c1cccc(-n2cnnc2)c1)N1CCC(c2cccc(C<mask_1:4>cc3)n2)CC1<mask_1:4> | 5 | 37 | 4 | c3ccc | 4 | O=C(c1cccc(-n2cnnc2)c1)N1CCC(c2cccc(Cn3cccc3)n2)CC1 | O=C(c1cccc(-n2cnnc2)c1)N1CCC(c2cccc(Cc3ccccc3)n2)CC1 | n3cc |