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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
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| original_smiles
stringlengths 12
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<|startoftext|><L>N=C(N/N=C/c1cc<mask_1:2>(Cl)c1OCc1ccccc1)N[N+](=O)[O-]<mask_1:2> | 6 | 14 | 2 | (Cl)cc | 2 | N=C(N/N=C/c1cccc(Cl)c1OCc1ccccc1)N[N+](=O)[O-] | N=C(N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1)N[N+](=O)[O-] | cc |
<|startoftext|><L>N=<mask_1:2>C/c1cc(Cl)cc(Cl)c1OCc1ccccc1)N[N+](=O)[O-]<mask_1:2> | 6 | 2 | 2 | C(N/N= | 2 | N=C(C/c1cc(Cl)cc(Cl)c1OCc1ccccc1)N[N+](=O)[O-] | N=C(N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1)N[N+](=O)[O-] | C( |
<|startoftext|><L>N<mask_1:4>(N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1)N[N+](=O)[O-]<mask_1:4> | 2 | 1 | 4 | =C | 4 | N/N=C(N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1)N[N+](=O)[O-] | N=C(N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1)N[N+](=O)[O-] | /N=C |
<|startoftext|><L>N=C(N/N=C<mask_1:7>c(Cl)cc(Cl)c1OCc1ccccc1)N[N+](=O)[O-]<mask_1:7> | 4 | 9 | 7 | /c1c | 7 | N=C(N/N=C/c1c(O)c(Cl)cc(Cl)c1OCc1ccccc1)N[N+](=O)[O-] | N=C(N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1)N[N+](=O)[O-] | /c1c(O) |
<|startoftext|><L>N=C(N<mask_1:1>C/c1cc(Cl)cc(Cl)c1OCc1ccccc1)N[N+](=O)[O-]<mask_1:1> | 3 | 5 | 1 | /N= | 1 | N=C(N=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1)N[N+](=O)[O-] | N=C(N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1)N[N+](=O)[O-] | = |
<|startoftext|><L>N=C(N/N=C/c1cc(Cl)cc(Cl)c1O<mask_1:6>ccccc1)N[N+](=O)[O-]<mask_1:6> | 3 | 27 | 6 | Cc1 | 6 | N=C(N/N=C/c1cc(Cl)cc(Cl)c1O)N(Cc1ccccc1)N[N+](=O)[O-] | N=C(N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1)N[N+](=O)[O-] | )N(Cc1 |
<|startoftext|><L>N=C(N<mask_1:7>C/c1cc(Cl)cc(Cl)c1OCc1ccccc1)N[N+](=O)[O-]<mask_1:7> | 3 | 5 | 7 | /N= | 7 | N=C(N)S/C(=NC/c1cc(Cl)cc(Cl)c1OCc1ccccc1)N[N+](=O)[O-] | N=C(N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1)N[N+](=O)[O-] | )S/C(=N |
<|startoftext|><L>N=C(N/N=C/c1cc(Cl)cc(Cl)<mask_1:5>Cc1ccccc1)N[N+](=O)[O-]<mask_1:5> | 3 | 24 | 5 | c1O | 5 | N=C(N/N=C/c1cc(Cl)cc(Cl)c1OC#Cc1ccccc1)N[N+](=O)[O-] | N=C(N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1)N[N+](=O)[O-] | c1OC# |
<|startoftext|><L>N=C(N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1<mask_1:7>N[N+](=O)[O-]<mask_1:7> | 1 | 36 | 7 | ) | 7 | N=C(N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1)C(=O)NN[N+](=O)[O-] | N=C(N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1)N[N+](=O)[O-] | )C(=O)N |
<|startoftext|><L>N=C(N/N<mask_1:3>c(Cl)cc(Cl)c1OCc1ccccc1)N[N+](=O)[O-]<mask_1:3> | 6 | 7 | 3 | =C/c1c | 3 | N=C(N/Nc1cc(Cl)cc(Cl)c1OCc1ccccc1)N[N+](=O)[O-] | N=C(N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1)N[N+](=O)[O-] | c1c |
<|startoftext|><L>Nc1nnc(S[C@@H]2CC<mask_1:4>CN(C(=O)c3ccc(F)cc3)C2=O)s1<mask_1:4> | 1 | 17 | 4 | C | 4 | Nc1nnc(S[C@@H]2CC(=O)CN(C(=O)c3ccc(F)cc3)C2=O)s1 | Nc1nnc(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)s1 | (=O) |
<|startoftext|><L>Nc1nnc(S[C@@H]2CCCCN<mask_1:6>O)c3ccc(F)cc3)C2=O)s1<mask_1:6> | 4 | 20 | 6 | (C(= | 6 | Nc1nnc(S[C@@H]2CCCCN(CCC(=O)c3ccc(F)cc3)C2=O)s1 | Nc1nnc(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)s1 | (CCC(= |
<|startoftext|><L>Nc1nnc(S[C@@H<mask_1:2>CCN(C(=O)c3ccc(F)cc3)C2=O)s1<mask_1:2> | 4 | 13 | 2 | ]2CC | 2 | Nc1nnc(S[C@@H]2CCN(C(=O)c3ccc(F)cc3)C2=O)s1 | Nc1nnc(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)s1 | ]2 |
<|startoftext|><L>Nc1nnc(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3<mask_1:4>s1<mask_1:4> | 6 | 37 | 4 | )C2=O) | 4 | Nc1nnc(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2)s1 | Nc1nnc(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)s1 | )C2) |
<|startoftext|><L>Nc1nnc(S[C@@H]2CCCC<mask_1:3>=O)c3ccc(F)cc3)C2=O)s1<mask_1:3> | 4 | 19 | 3 | N(C( | 3 | Nc1nnc(S[C@@H]2CCCC(C(=O)c3ccc(F)cc3)C2=O)s1 | Nc1nnc(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)s1 | (C( |
<|startoftext|><L>Nc1nnc(S[C@@H]2CCCCN(C<mask_1:1>O)c3ccc(F)cc3)C2=O)s1<mask_1:1> | 2 | 22 | 1 | (= | 1 | Nc1nnc(S[C@@H]2CCCCN(C(O)c3ccc(F)cc3)C2=O)s1 | Nc1nnc(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)s1 | ( |
<|startoftext|><L>Nc1nnc(S[<mask_1:2>2CCCCN(C(=O)c3ccc(F)cc3)C2=O)s1<mask_1:2> | 5 | 9 | 2 | C@@H] | 2 | Nc1nnc(S[C]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)s1 | Nc1nnc(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)s1 | C] |
<|startoftext|><L>Nc<mask_1:6>S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)s1<mask_1:6> | 5 | 2 | 6 | 1nnc( | 6 | Nc1nnc(CS[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)s1 | Nc1nnc(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)s1 | 1nnc(C |
<|startoftext|><L>Nc1nnc(S[C@@H]2<mask_1:5>CCCCN(C(=O)c3ccc(F)cc3)C2=O)s1<mask_1:5> | 0 | 15 | 5 | 5 | Nc1nnc(S[C@@H]2C(=O)CCCCN(C(=O)c3ccc(F)cc3)C2=O)s1 | Nc1nnc(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)s1 | C(=O) |
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<|startoftext|><L>Nc1nnc(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)<mask_1:5>=O)s1<mask_1:5> | 2 | 38 | 5 | C2 | 5 | Nc1nnc(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2)c(=O)s1 | Nc1nnc(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)s1 | C2)c( |
<|startoftext|><L>O=C(Nc1ccc(F)cc1F)c1c(<mask_1:3>cccc1Cl<mask_1:3> | 2 | 22 | 3 | F) | 3 | O=C(Nc1ccc(F)cc1F)c1c(Cl)cccc1Cl | O=C(Nc1ccc(F)cc1F)c1c(F)cccc1Cl | Cl) |
<|startoftext|><L>O=C(Nc1ccc(F)cc1F)<mask_1:4>c(F)cccc1Cl<mask_1:4> | 2 | 18 | 4 | c1 | 4 | O=C(Nc1ccc(F)cc1F)NCc1c(F)cccc1Cl | O=C(Nc1ccc(F)cc1F)c1c(F)cccc1Cl | NCc1 |
<|startoftext|><L>O=C(Nc1<mask_1:4>cc(F)cc1F)c1c(F)cccc1Cl<mask_1:4> | 1 | 7 | 4 | c | 4 | O=C(Nc1c(F)cc(F)cc1F)c1c(F)cccc1Cl | O=C(Nc1ccc(F)cc1F)c1c(F)cccc1Cl | c(F) |
<|startoftext|><L>O=C(Nc1ccc(F)c<mask_1:3>F)c1c(F)cccc1Cl<mask_1:3> | 2 | 14 | 3 | c1 | 3 | O=C(Nc1ccc(F)cc1CF)c1c(F)cccc1Cl | O=C(Nc1ccc(F)cc1F)c1c(F)cccc1Cl | c1C |
<|startoftext|><L>O=C<mask_1:1>c1ccc(F)cc1F)c1c(F)cccc1Cl<mask_1:1> | 2 | 3 | 1 | (N | 1 | O=C(c1ccc(F)cc1F)c1c(F)cccc1Cl | O=C(Nc1ccc(F)cc1F)c1c(F)cccc1Cl | ( |
<|startoftext|><L>O=C(Nc1ccc(F)cc1F)c1c(F)ccc<mask_1:4>Cl<mask_1:4> | 2 | 27 | 4 | c1 | 4 | O=C(Nc1ccc(F)cc1F)c1c(F)cccc1OCCl | O=C(Nc1ccc(F)cc1F)c1c(F)cccc1Cl | c1OC |
<|startoftext|><L>O=C(Nc1ccc(<mask_1:4>c1F)c1c(F)cccc1Cl<mask_1:4> | 3 | 11 | 4 | F)c | 4 | O=C(Nc1ccc(Br)cc1F)c1c(F)cccc1Cl | O=C(Nc1ccc(F)cc1F)c1c(F)cccc1Cl | Br)c |
<|startoftext|><L>O=C(Nc1ccc(F)cc1F)c1c(F)<mask_1:1>cc1Cl<mask_1:1> | 2 | 24 | 1 | cc | 1 | O=C(Nc1ccc(F)cc1F)c1c(F)scc1Cl | O=C(Nc1ccc(F)cc1F)c1c(F)cccc1Cl | s |
<|startoftext|><L>O=C(Nc1ccc(<mask_1:4>F)cc1F)c1c(F)cccc1Cl<mask_1:4> | 0 | 11 | 4 | 4 | O=C(Nc1ccc(C(F)F)cc1F)c1c(F)cccc1Cl | O=C(Nc1ccc(F)cc1F)c1c(F)cccc1Cl | C(F) |
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<|startoftext|><L>O=C(Nc1ccc(F)cc1F)c<mask_1:3>)cccc1Cl<mask_1:3> | 4 | 19 | 3 | 1c(F | 3 | O=C(Nc1ccc(F)cc1F)c1(F)cccc1Cl | O=C(Nc1ccc(F)cc1F)c1c(F)cccc1Cl | 1(F |
<|startoftext|><L>COc1cc2c(cc1OC)[C@@H](c1cc(OC)c3c(c1)OCO3)[C@H]<mask_1:6>=O)OC[C@H]1C2<mask_1:6> | 3 | 47 | 6 | 1C( | 6 | COc1cc2c(cc1OC)[C@@H](c1cc(OC)c3c(c1)OCO3)[C@H]1C=C(C=O)OC[C@H]1C2 | COc1cc2c(cc1OC)[C@@H](c1cc(OC)c3c(c1)OCO3)[C@H]1C(=O)OC[C@H]1C2 | 1C=C(C |
<|startoftext|><L>COc1cc2c(cc1OC)[C@<mask_1:9>@H](c1cc(OC)c3c(c1)OCO3)[C@H]1C(=O)OC[C@H]1C2<mask_1:9> | 0 | 18 | 9 | 9 | COc1cc2c(cc1OC)[C@@H](O)[C@@H](c1cc(OC)c3c(c1)OCO3)[C@H]1C(=O)OC[C@H]1C2 | COc1cc2c(cc1OC)[C@@H](c1cc(OC)c3c(c1)OCO3)[C@H]1C(=O)OC[C@H]1C2 | @H](O)[C@ |
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<|startoftext|><L>COc1cc2c(cc1OC)[C@@H](c1cc(OC)c3c(c1)OCO3)[C@H]1<mask_1:2>OC[C@H]1C2<mask_1:2> | 5 | 48 | 2 | C(=O) | 2 | COc1cc2c(cc1OC)[C@@H](c1cc(OC)c3c(c1)OCO3)[C@H]1CCOC[C@H]1C2 | COc1cc2c(cc1OC)[C@@H](c1cc(OC)c3c(c1)OCO3)[C@H]1C(=O)OC[C@H]1C2 | CC |
<|startoftext|><L>COc1cc2c(cc1OC)[C@@H](c1cc(OC)c3c(c1)OCO3)[C@H]1<mask_1:7>(=O)OC[C@H]1C2<mask_1:7> | 1 | 48 | 7 | C | 7 | COc1cc2c(cc1OC)[C@@H](c1cc(OC)c3c(c1)OCO3)[C@H]1C(=O)NC(=O)OC[C@H]1C2 | COc1cc2c(cc1OC)[C@@H](c1cc(OC)c3c(c1)OCO3)[C@H]1C(=O)OC[C@H]1C2 | C(=O)NC |
<|startoftext|><L>COc1cc2c(cc1OC)[C@@H](c1cc(OC)c3c(c<mask_1:5>OCO3)[C@H]1C(=O)OC[C@H]1C2<mask_1:5> | 2 | 35 | 5 | 1) | 5 | COc1cc2c(cc1OC)[C@@H](c1cc(OC)c3c(c1OC)OOCO3)[C@H]1C(=O)OC[C@H]1C2 | COc1cc2c(cc1OC)[C@@H](c1cc(OC)c3c(c1)OCO3)[C@H]1C(=O)OC[C@H]1C2 | 1OC)O |
<|startoftext|><L>COc1cc2c(cc1OC)[C@@H](c1cc(OC)c3c(c1)<mask_1:9>H]1C(=O)OC[C@H]1C2<mask_1:9> | 8 | 37 | 9 | OCO3)[C@ | 9 | COc1cc2c(cc1OC)[C@@H](c1cc(OC)c3c(c1)OCO3)N[C@H]1C(=O)OC[C@H]1C2 | COc1cc2c(cc1OC)[C@@H](c1cc(OC)c3c(c1)OCO3)[C@H]1C(=O)OC[C@H]1C2 | OCO3)N[C@ |
<|startoftext|><L>COc1cc2c(cc1OC)[C@@H](c1cc(<mask_1:5>(c1)OCO3)[C@H]1C(=O)OC[C@H]1C2<mask_1:5> | 6 | 27 | 5 | OC)c3c | 5 | COc1cc2c(cc1OC)[C@@H](c1cc(OC)c3(c1)OCO3)[C@H]1C(=O)OC[C@H]1C2 | COc1cc2c(cc1OC)[C@@H](c1cc(OC)c3c(c1)OCO3)[C@H]1C(=O)OC[C@H]1C2 | OC)c3 |
<|startoftext|><L>COc1cc2c(cc1OC)[C@@H](c1cc(OC)c3c(c1)OCO3)[C@H]<mask_1:4>)OC[C@H]1C2<mask_1:4> | 5 | 47 | 4 | 1C(=O | 4 | COc1cc2c(cc1OC)[C@@H](c1cc(OC)c3c(c1)OCO3)[C@H]1C(C)OC[C@H]1C2 | COc1cc2c(cc1OC)[C@@H](c1cc(OC)c3c(c1)OCO3)[C@H]1C(=O)OC[C@H]1C2 | 1C(C |
<|startoftext|><L>COc1cc2c(cc1OC)[C@@H](c1cc(OC)c3c(c1)<mask_1:7>)[C@H]1C(=O)OC[C@H]1C2<mask_1:7> | 4 | 37 | 7 | OCO3 | 6 | COc1cc2c(cc1OC)[C@@H](c1cc(OC)c3c(c1)OCCCO3)[C@H]1C(=O)OC[C@H]1C2 | COc1cc2c(cc1OC)[C@@H](c1cc(OC)c3c(c1)OCO3)[C@H]1C(=O)OC[C@H]1C2 | OCCCO3 |
<|startoftext|><L>COc1cc2c(cc1OC)<mask_1:8>(c1cc(OC)c3c(c1)OCO3)[C@H]1C(=O)OC[C@H]1C2<mask_1:8> | 6 | 15 | 8 | [C@@H] | 8 | COc1cc2c(cc1OC)CC(=O)OC(c1cc(OC)c3c(c1)OCO3)[C@H]1C(=O)OC[C@H]1C2 | COc1cc2c(cc1OC)[C@@H](c1cc(OC)c3c(c1)OCO3)[C@H]1C(=O)OC[C@H]1C2 | CC(=O)OC |
<|startoftext|><L>CC(=O)NCCN<mask_1:2>O)CCc1ccc(Cl)cc1<mask_1:2> | 3 | 10 | 2 | C(= | 2 | CC(=O)NCCN(CO)CCc1ccc(Cl)cc1 | CC(=O)NCCNC(=O)CCc1ccc(Cl)cc1 | (C |
<|startoftext|><L>C<mask_1:3>)NCCNC(=O)CCc1ccc(Cl)cc1<mask_1:3> | 4 | 1 | 3 | C(=O | 3 | CC(C)NCCNC(=O)CCc1ccc(Cl)cc1 | CC(=O)NCCNC(=O)CCc1ccc(Cl)cc1 | C(C |
<|startoftext|><L><mask_1:4>=O)NCCNC(=O)CCc1ccc(Cl)cc1<mask_1:4> | 3 | 0 | 4 | CC( | 4 | COC(=O)NCCNC(=O)CCc1ccc(Cl)cc1 | CC(=O)NCCNC(=O)CCc1ccc(Cl)cc1 | COC( |
<|startoftext|><L>CC(=O)NCC<mask_1:3>O)CCc1ccc(Cl)cc1<mask_1:3> | 4 | 9 | 3 | NC(= | 3 | CC(=O)NCCC(=O)CCc1ccc(Cl)cc1 | CC(=O)NCCNC(=O)CCc1ccc(Cl)cc1 | C(= |
<|startoftext|><L>CC(=O)NCCNC(=O)<mask_1:4>CCc1ccc(Cl)cc1<mask_1:4> | 0 | 15 | 4 | 4 | CC(=O)NCCNC(=O)N(C)CCc1ccc(Cl)cc1 | CC(=O)NCCNC(=O)CCc1ccc(Cl)cc1 | N(C) |
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<|startoftext|><L>CC(=O)NCCNC<mask_1:4>)CCc1ccc(Cl)cc1<mask_1:4> | 3 | 11 | 4 | (=O | 4 | CC(=O)NCCNCC(=O)CCc1ccc(Cl)cc1 | CC(=O)NCCNC(=O)CCc1ccc(Cl)cc1 | C(=O |
<|startoftext|><L>CC(=O)NCCNC(=O)C<mask_1:2>ccc(Cl)cc1<mask_1:2> | 3 | 16 | 2 | Cc1 | 2 | CC(=O)NCCNC(=O)Cc1ccc(Cl)cc1 | CC(=O)NCCNC(=O)CCc1ccc(Cl)cc1 | c1 |
<|startoftext|><L>CC(=O)NCCNC(=O)C<mask_1:2>c1ccc(Cl)cc1<mask_1:2> | 1 | 16 | 2 | C | 2 | CC(=O)NCCNC(=O)CSCc1ccc(Cl)cc1 | CC(=O)NCCNC(=O)CCc1ccc(Cl)cc1 | SC |
<|startoftext|><L>CC(=O)NC<mask_1:3>CNC(=O)CCc1ccc(Cl)cc1<mask_1:3> | 0 | 8 | 3 | 3 | CC(=O)NCCOCCNC(=O)CCc1ccc(Cl)cc1 | CC(=O)NCCNC(=O)CCc1ccc(Cl)cc1 | COC |
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<|startoftext|><L>CC(=O<mask_1:1>NC(=O)CCc1ccc(Cl)cc1<mask_1:1> | 4 | 5 | 1 | )NCC | 1 | CC(=O)NC(=O)CCc1ccc(Cl)cc1 | CC(=O)NCCNC(=O)CCc1ccc(Cl)cc1 | ) |
<|startoftext|><L>c1ccc(COc2ccc3[nH]cc(CCN4<mask_1:3>4)c3c2)cc1<mask_1:3> | 2 | 25 | 3 | CC | 3 | c1ccc(COc2ccc3[nH]cc(CCN4CCC4)c3c2)cc1 | c1ccc(COc2ccc3[nH]cc(CCN4CC4)c3c2)cc1 | CCC |
<|startoftext|><L>c1cc<mask_1:3>COc2ccc3[nH]cc(CCN4CC4)c3c2)cc1<mask_1:3> | 2 | 4 | 3 | c( | 3 | c1ccc(OCOc2ccc3[nH]cc(CCN4CC4)c3c2)cc1 | c1ccc(COc2ccc3[nH]cc(CCN4CC4)c3c2)cc1 | c(O |
<|startoftext|><L>c1ccc(CO<mask_1:5>2ccc3[nH]cc(CCN4CC4)c3c2)cc1<mask_1:5> | 1 | 8 | 5 | c | 5 | c1ccc(COCCOCc2ccc3[nH]cc(CCN4CC4)c3c2)cc1 | c1ccc(COc2ccc3[nH]cc(CCN4CC4)c3c2)cc1 | CCOCc |
<|startoftext|><L>c1ccc(<mask_1:1>COc2ccc3[nH]cc(CCN4CC4)c3c2)cc1<mask_1:1> | 0 | 6 | 1 | 1 | c1ccc(CCOc2ccc3[nH]cc(CCN4CC4)c3c2)cc1 | c1ccc(COc2ccc3[nH]cc(CCN4CC4)c3c2)cc1 | C |
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<|startoftext|><L>c1ccc(COc2ccc3[nH]cc(<mask_1:4>CCN4CC4)c3c2)cc1<mask_1:4> | 0 | 21 | 4 | 4 | c1ccc(COc2ccc3[nH]cc(CNCCCCN4CC4)c3c2)cc1 | c1ccc(COc2ccc3[nH]cc(CCN4CC4)c3c2)cc1 | CNCC |
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<|startoftext|><L>c1ccc(COc2ccc3[nH]cc(<mask_1:2>CN4CC4)c3c2)cc1<mask_1:2> | 1 | 21 | 2 | C | 2 | c1ccc(COc2ccc3[nH]cc(CCCN4CC4)c3c2)cc1 | c1ccc(COc2ccc3[nH]cc(CCN4CC4)c3c2)cc1 | CC |
<|startoftext|><L>c1ccc(<mask_1:2>2ccc3[nH]cc(CCN4CC4)c3c2)cc1<mask_1:2> | 3 | 6 | 2 | COc | 2 | c1ccc(-c2ccc3[nH]cc(CCN4CC4)c3c2)cc1 | c1ccc(COc2ccc3[nH]cc(CCN4CC4)c3c2)cc1 | -c |
<|startoftext|><L>c1<mask_1:2>ccc(COc2ccc3[nH]cc(CCN4CC4)c3c2)cc1<mask_1:2> | 0 | 2 | 2 | 2 | c1ccccc(COc2ccc3[nH]cc(CCN4CC4)c3c2)cc1 | c1ccc(COc2ccc3[nH]cc(CCN4CC4)c3c2)cc1 | cc |
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<|startoftext|><L>c1ccc(COc2ccc3[nH]cc(CCN4CC4)c3<mask_1:4>1<mask_1:4> | 5 | 31 | 4 | c2)cc | 5 | c1ccc(COc2ccc3[nH]cc(CCN4CC4)c3c2)nc1 | c1ccc(COc2ccc3[nH]cc(CCN4CC4)c3c2)cc1 | c2)nc |
<|startoftext|><L>c1ccc<mask_1:4>ccc3[nH]cc(CCN4CC4)c3c2)cc1<mask_1:4> | 5 | 5 | 4 | (COc2 | 4 | c1ccc(Oc2ccc3[nH]cc(CCN4CC4)c3c2)cc1 | c1ccc(COc2ccc3[nH]cc(CCN4CC4)c3c2)cc1 | (Oc2 |
<|startoftext|><L>O=C(NC1<mask_1:5>O)O)CCOCC1)N1CCC[C@H](COc2ccc(F)cc2)C1<mask_1:5> | 4 | 7 | 5 | (C(= | 5 | O=C(NC1(CC(=O)O)CCOCC1)N1CCC[C@H](COc2ccc(F)cc2)C1 | O=C(NC1(C(=O)O)CCOCC1)N1CCC[C@H](COc2ccc(F)cc2)C1 | (CC(= |
<|startoftext|><L>O=C(NC1(C(<mask_1:7>)CCOCC1)N1CCC[C@H](COc2ccc(F)cc2)C1<mask_1:7> | 4 | 10 | 7 | =O)O | 7 | O=C(NC1(C(F)(F)CO)CCOCC1)N1CCC[C@H](COc2ccc(F)cc2)C1 | O=C(NC1(C(=O)O)CCOCC1)N1CCC[C@H](COc2ccc(F)cc2)C1 | F)(F)CO |
<|startoftext|><L>O=C(NC1(C(=O)O)CCOCC1)N1CCC<mask_1:3>(COc2ccc(F)cc2)C1<mask_1:3> | 5 | 27 | 3 | [C@H] | 3 | O=C(NC1(C(=O)O)CCOCC1)N1CCC(O)(COc2ccc(F)cc2)C1 | O=C(NC1(C(=O)O)CCOCC1)N1CCC[C@H](COc2ccc(F)cc2)C1 | (O) |
<|startoftext|><L>O=C(NC1(C(=O)<mask_1:2>O)CCOCC1)N1CCC[C@H](COc2ccc(F)cc2)C1<mask_1:2> | 0 | 13 | 2 | 2 | O=C(NC1(C(=O)NCO)CCOCC1)N1CCC[C@H](COc2ccc(F)cc2)C1 | O=C(NC1(C(=O)O)CCOCC1)N1CCC[C@H](COc2ccc(F)cc2)C1 | NC |
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<|startoftext|><L>O=C(NC1(C(=O)O)CCOCC1)N1CCC[C<mask_1:5>2ccc(F)cc2)C1<mask_1:5> | 7 | 29 | 5 | @H](COc | 5 | O=C(NC1(C(=O)O)CCOCC1)N1CCC[C@H](c2ccc(F)cc2)C1 | O=C(NC1(C(=O)O)CCOCC1)N1CCC[C@H](COc2ccc(F)cc2)C1 | @H](c |
<|startoftext|><L>O=C(NC1<mask_1:7>=O)O)CCOCC1)N1CCC[C@H](COc2ccc(F)cc2)C1<mask_1:7> | 3 | 7 | 7 | (C( | 7 | O=C(NC1(S(=O)(=O)O)CCOCC1)N1CCC[C@H](COc2ccc(F)cc2)C1 | O=C(NC1(C(=O)O)CCOCC1)N1CCC[C@H](COc2ccc(F)cc2)C1 | (S(=O)( |
<|startoftext|><L>O=C(NC1(C(=<mask_1:3>O)CCOCC1)N1CCC[C@H](COc2ccc(F)cc2)C1<mask_1:3> | 2 | 11 | 3 | O) | 3 | O=C(NC1(C(=O)CO)CCOCC1)N1CCC[C@H](COc2ccc(F)cc2)C1 | O=C(NC1(C(=O)O)CCOCC1)N1CCC[C@H](COc2ccc(F)cc2)C1 | O)C |
<|startoftext|><L>O=C(NC1<mask_1:3>O)O)CCOCC1)N1CCC[C@H](COc2ccc(F)cc2)C1<mask_1:3> | 4 | 7 | 3 | (C(= | 3 | O=C(NC1(C(O)O)CCOCC1)N1CCC[C@H](COc2ccc(F)cc2)C1 | O=C(NC1(C(=O)O)CCOCC1)N1CCC[C@H](COc2ccc(F)cc2)C1 | (C( |
<|startoftext|><L>O=C(NC1(C(=O)O)<mask_1:6>C1)N1CCC[C@H](COc2ccc(F)cc2)C1<mask_1:6> | 4 | 15 | 6 | CCOC | 6 | O=C(NC1(C(=O)O)CCCCCCC1)N1CCC[C@H](COc2ccc(F)cc2)C1 | O=C(NC1(C(=O)O)CCOCC1)N1CCC[C@H](COc2ccc(F)cc2)C1 | CCCCCC |
<|startoftext|><L>O=C(NC1(C(=O)O)CCOCC1)N1CCC[C@H](COc2cc<mask_1:3>F)cc2)C1<mask_1:3> | 2 | 39 | 3 | c( | 3 | O=C(NC1(C(=O)O)CCOCC1)N1CCC[C@H](COc2ccc(CF)cc2)C1 | O=C(NC1(C(=O)O)CCOCC1)N1CCC[C@H](COc2ccc(F)cc2)C1 | c(C |
<|startoftext|><L>CN(C)S(=O)(=O)c1ccc(C(=O)NC2CN(c3cc<mask_1:2>F)ccn3)C2)cc1<mask_1:2> | 8 | 35 | 2 | (C(F)(F) | 2 | CN(C)S(=O)(=O)c1ccc(C(=O)NC2CN(c3cc(CF)ccn3)C2)cc1 | CN(C)S(=O)(=O)c1ccc(C(=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)cc1 | (C |
<|startoftext|><L>CN(C)S(=O)(=O)c1ccc(C<mask_1:8>=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)cc1<mask_1:8> | 1 | 21 | 8 | ( | 8 | CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)cc1 | CN(C)S(=O)(=O)c1ccc(C(=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)cc1 | (=O)OCC( |
<|startoftext|><L>CN(C)S(=O)(=O)c1ccc(C(=O)NC2CN(c3cc(C(F)<mask_1:8>F)F)ccn3)C2)cc1<mask_1:8> | 1 | 40 | 8 | ( | 8 | CN(C)S(=O)(=O)c1ccc(C(=O)NC2CN(c3cc(C(F)(F)C(F)(F)F)ccn3)C2)cc1 | CN(C)S(=O)(=O)c1ccc(C(=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)cc1 | (F)C(F)( |
<|startoftext|><L>CN(C)S(=O)(<mask_1:8>c1ccc(C(=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)cc1<mask_1:8> | 3 | 11 | 8 | =O) | 8 | CN(C)S(=O)(=O)N(C)Cc1ccc(C(=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)cc1 | CN(C)S(=O)(=O)c1ccc(C(=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)cc1 | =O)N(C)C |
<|startoftext|><L>CN(C)S(=O)(=O)c1ccc(<mask_1:7>NC2CN(c3cc(C(F)(F)F)ccn3)C2)cc1<mask_1:7> | 5 | 20 | 7 | C(=O) | 7 | CN(C)S(=O)(=O)c1ccc(CCC(=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)cc1 | CN(C)S(=O)(=O)c1ccc(C(=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)cc1 | CCC(=O) |
<|startoftext|><L>CN(C)S(=O)(=O)c1ccc(C(<mask_1:6>N(c3cc(C(F)(F)F)ccn3)C2)cc1<mask_1:6> | 7 | 22 | 6 | =O)NC2C | 6 | CN(C)S(=O)(=O)c1ccc(C(=O)N2CN(c3cc(C(F)(F)F)ccn3)C2)cc1 | CN(C)S(=O)(=O)c1ccc(C(=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)cc1 | =O)N2C |
<|startoftext|><L>CN(C)S(=<mask_1:3>O)c1ccc(C(=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)cc1<mask_1:3> | 4 | 8 | 3 | O)(= | 3 | CN(C)S(=O)(O)c1ccc(C(=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)cc1 | CN(C)S(=O)(=O)c1ccc(C(=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)cc1 | O)( |
<|startoftext|><L>CN(C)S(=O)(=O)c1ccc<mask_1:8>)NC2CN(c3cc(C(F)(F)F)ccn3)C2)cc1<mask_1:8> | 5 | 19 | 8 | (C(=O | 8 | CN(C)S(=O)(=O)c1ccc(CCCC(=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)cc1 | CN(C)S(=O)(=O)c1ccc(C(=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)cc1 | (CCCC(=O |
<|startoftext|><L>CN(C)S(=O)(=O)c<mask_1:5>cc(C(=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)cc1<mask_1:5> | 2 | 15 | 5 | 1c | 5 | CN(C)S(=O)(=O)c1c(F)cc(C(=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)cc1 | CN(C)S(=O)(=O)c1ccc(C(=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)cc1 | 1c(F) |
<|startoftext|><L>CN(C)S(=O)(=O)c1ccc(C(=O)NC2<mask_1:4>(c3cc(C(F)(F)F)ccn3)C2)cc1<mask_1:4> | 2 | 28 | 4 | CN | 4 | CN(C)S(=O)(=O)c1ccc(C(=O)NC2CC=C(c3cc(C(F)(F)F)ccn3)C2)cc1 | CN(C)S(=O)(=O)c1ccc(C(=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)cc1 | CC=C |
<|startoftext|><L>COc1ccc(-c2nn(-c3ccccc3C)cc2CN<mask_1:6>C@@H](C(N)=O)C2)cc1F<mask_1:6> | 5 | 30 | 6 | 2CCC[ | 6 | COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCCC[C@@H](C(N)=O)C2)cc1F | COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCC[C@@H](C(N)=O)C2)cc1F | 2CCCC[ |
<|startoftext|><L>COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCC[C@@H]<mask_1:5>O)C2)cc1F<mask_1:5> | 6 | 40 | 5 | (C(N)= | 5 | COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCC[C@@H](C(N)O)C2)cc1F | COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCC[C@@H](C(N)=O)C2)cc1F | (C(N) |
<|startoftext|><L>COc1ccc(-c2nn(-c3ccccc3C)cc2<mask_1:3>CC[C@@H](C(N)=O)C2)cc1F<mask_1:3> | 4 | 28 | 3 | CN2C | 3 | COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CC[C@@H](C(N)=O)C2)cc1F | COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCC[C@@H](C(N)=O)C2)cc1F | CN2 |
<|startoftext|><L>COc1ccc(-c2nn(-c3cccc<mask_1:4>C)cc2CN2CCC[C@@H](C(N)=O)C2)cc1F<mask_1:4> | 2 | 21 | 4 | c3 | 4 | COc1ccc(-c2nn(-c3ccccc3OCC)cc2CN2CCC[C@@H](C(N)=O)C2)cc1F | COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCC[C@@H](C(N)=O)C2)cc1F | c3OC |
<|startoftext|><L>COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCC<mask_1:2>C@@H](C(N)=O)C2)cc1F<mask_1:2> | 1 | 34 | 2 | [ | 2 | COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCCC[C@@H](C(N)=O)C2)cc1F | COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCC[C@@H](C(N)=O)C2)cc1F | C[ |
<|startoftext|><L>COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCC[C<mask_1:5>(C(N)=O)C2)cc1F<mask_1:5> | 4 | 36 | 5 | @@H] | 5 | COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCC[C@](O)(C(N)=O)C2)cc1F | COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCC[C@@H](C(N)=O)C2)cc1F | @](O) |
<|startoftext|><L>COc1ccc(-c2nn(-c3ccccc3C)c<mask_1:5>CC[C@@H](C(N)=O)C2)cc1F<mask_1:5> | 6 | 26 | 5 | c2CN2C | 5 | COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CC[C@@H](C(N)=O)C2)cc1F | COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCC[C@@H](C(N)=O)C2)cc1F | c2CN2 |
<|startoftext|><L>CO<mask_1:4>c1ccc(-c2nn(-c3ccccc3C)cc2CN2CCC[C@@H](C(N)=O)C2)cc1F<mask_1:4> | 0 | 2 | 4 | 4 | COCCCOc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCC[C@@H](C(N)=O)C2)cc1F | COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCC[C@@H](C(N)=O)C2)cc1F | CCCO |
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<|startoftext|><L>COc1ccc(-c2nn(-c3ccccc3C)c<mask_1:8>C[C@@H](C(N)=O)C2)cc1F<mask_1:8> | 7 | 26 | 8 | c2CN2CC | 8 | COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCCC[C@@H](C(N)=O)C2)cc1F | COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCC[C@@H](C(N)=O)C2)cc1F | c2CN2CCC |
<|startoftext|><L>COc1ccc(-c2nn(-c3ccccc3C)cc2CN2C<mask_1:5>](C(N)=O)C2)cc1F<mask_1:5> | 7 | 32 | 5 | CC[C@@H | 5 | COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCC[C@](C(N)=O)C2)cc1F | COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCC[C@@H](C(N)=O)C2)cc1F | CC[C@ |
<|startoftext|><L>COc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O<mask_1:10>)=S)N=C1c1ccc([N+](=O)[O-])cc1<mask_1:10> | 6 | 35 | 10 | )N(C(N | 10 | COc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)N(C)N(C(C)=S)N=C1c1ccc([N+](=O)[O-])cc1 | COc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)N(C(N)=S)N=C1c1ccc([N+](=O)[O-])cc1 | )N(C)N(C(C |
<|startoftext|><L>COc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)N<mask_1:10>=S)N=C1c1ccc([N+](=O)[O-])cc1<mask_1:10> | 5 | 37 | 10 | (C(N) | 10 | COc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)N(c2ccccc2C=S)N=C1c1ccc([N+](=O)[O-])cc1 | COc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)N(C(N)=S)N=C1c1ccc([N+](=O)[O-])cc1 | (c2ccccc2C |
<|startoftext|><L>COc1cc<mask_1:5>N+](=O)[O-])cc1N/N=C1/C(=O)N(C(N)=S)N=C1c1ccc([N+](=O)[O-])cc1<mask_1:5> | 3 | 6 | 5 | c([ | 6 | COc1cc(C)c([N+](=O)[O-])cc1N/N=C1/C(=O)N(C(N)=S)N=C1c1ccc([N+](=O)[O-])cc1 | COc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)N(C(N)=S)N=C1c1ccc([N+](=O)[O-])cc1 | (C)c([ |
<|startoftext|><L>COc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O<mask_1:6>(N)=S)N=C1c1ccc([N+](=O)[O-])cc1<mask_1:6> | 4 | 35 | 6 | )N(C | 6 | COc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)N(CCC(N)=S)N=C1c1ccc([N+](=O)[O-])cc1 | COc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)N(C(N)=S)N=C1c1ccc([N+](=O)[O-])cc1 | )N(CCC |
<|startoftext|><L>COc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)N(<mask_1:5>C1c1ccc([N+](=O)[O-])cc1<mask_1:5> | 9 | 38 | 5 | C(N)=S)N= | 5 | COc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)N(C)N=CC1c1ccc([N+](=O)[O-])cc1 | COc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)N(C(N)=S)N=C1c1ccc([N+](=O)[O-])cc1 | C)N=C |
<|startoftext|><L>COc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)N(C(N)=S)N=C1c1ccc([N+<mask_1:5>)cc1<mask_1:5> | 9 | 58 | 5 | ](=O)[O-] | 5 | COc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)N(C(N)=S)N=C1c1ccc([N+](=O))cc1 | COc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)N(C(N)=S)N=C1c1ccc([N+](=O)[O-])cc1 | ](=O) |
<|startoftext|><L>COc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)N(C(N)=S)N=C1c1ccc([<mask_1:9>[O-])cc1<mask_1:9> | 7 | 56 | 9 | N+](=O) | 8 | COc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)N(C(N)=S)N=C1c1ccc([N+](=O)C[O-])cc1 | COc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)N(C(N)=S)N=C1c1ccc([N+](=O)[O-])cc1 | N+](=O)C |
<|startoftext|><L>COc1ccc([N+](=O)[O-])c<mask_1:4>1N/N=C1/C(=O)N(C(N)=S)N=C1c1ccc([N+](=O)[O-])cc1<mask_1:4> | 1 | 22 | 4 | c | 4 | COc1ccc([N+](=O)[O-])c(C)c1N/N=C1/C(=O)N(C(N)=S)N=C1c1ccc([N+](=O)[O-])cc1 | COc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)N(C(N)=S)N=C1c1ccc([N+](=O)[O-])cc1 | (C)c |
<|startoftext|><L>COc1<mask_1:9>O)[O-])cc1N/N=C1/C(=O)N(C(N)=S)N=C1c1ccc([N+](=O)[O-])cc1<mask_1:9> | 10 | 4 | 9 | ccc([N+](= | 10 | COc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)N(C(N)=S)N=C1c1ccc([N+](=O)[O-])cc1 | COc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)N(C(N)=S)N=C1c1ccc([N+](=O)[O-])cc1 | ccc([N+](= |
<|startoftext|><L>COc1ccc([N+](=O)[O-])c<mask_1:7>(=O)N(C(N)=S)N=C1c1ccc([N+](=O)[O-])cc1<mask_1:7> | 10 | 22 | 7 | c1N/N=C1/C | 7 | COc1ccc([N+](=O)[O-])cc1NCN1C(=O)N(C(N)=S)N=C1c1ccc([N+](=O)[O-])cc1 | COc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)N(C(N)=S)N=C1c1ccc([N+](=O)[O-])cc1 | c1NCN1C |