data_idx int64 0 99 | step_idx int64 0 20 | smiles stringlengths 2 4.97k |
|---|---|---|
14 | 6 | CC(C=O)=C1NCPC(O)CCCC(=S)OC2CCC3C(CCC1C3C=O)C2 |
14 | 7 | CC(C=O)=C1NCPC(O)CCCC(=S)OC2CCC3C(CCC1C3C=O)C2 |
14 | 8 | CC(C=O)=C1NCPC(O)CCCC(=S)OC2CCC3C(CCC1C3C=O)C2 |
14 | 9 | CC(C=O)=C1NCPC(O)CCCC(=S)OC2CCC3C(CCC1C3C=O)C2 |
14 | 10 | CC(C=O)=C1NCPC(O)CCCC(=S)OC2CCC3C(CCC1C3C=O)C2 |
14 | 11 | CC(C=O)=C1NCPC(O)CCCC(=S)OC2CCC3C(CCC1C3C=O)C2 |
14 | 12 | CC(C=O)=C1NCPC(O)CCCC(=S)OC2CCC3C(CCC1C3C=O)C2 |
14 | 13 | CC(C=O)=C1NCPC(O)CCCC(=S)OC2CCC3C(CCC1C3C=O)C2 |
14 | 14 | CC(C=O)=C1NCPC(O)CCCC(=S)OC2CCC3C(CCC1C3C=O)C2 |
14 | 15 | CC(C=O)=C1NCPC(O)CCCC(=S)OC2CCC3C(CCC1C3C=O)C2 |
14 | 16 | CC(C=O)=C1NCPC(O)CCCC(=S)OC2CCC3C(CCC1C3C=O)C2 |
14 | 17 | CC(C=O)=C1NCPC(O)CCCC(=S)OC2CCC3C(CCC1C3C=O)C2 |
14 | 18 | CC(C=O)=C1NCPC(O)CCCC(=S)OC2CCC3C(CCC1C3C=O)C2 |
14 | 19 | CC(C=O)=C1NCPC(O)CCCC(=S)OC2CCC3C(CCC1C3C=O)C2 |
14 | 20 | CC(C=O)C1NCPC(O)CCCC(=S)OC2CCC3C(CCC1C3C=O)C2 |
15 | 0 | CC1CNC2=CCOC3C=CC=C3C(=O)COC(=O)NC(=O)NC21 |
15 | 1 | CC1CNC2=CCOC3C=CC=C3C(=O)COC(=O)NC(=O)NC21 |
15 | 2 | CC1CNC2=CCOC3C=CC=C3C(=O)COC(=O)NC(=O)NC21 |
15 | 3 | CC1CNC2=CCOC3C=CC=C3C(=O)COC(=O)NC(=O)NC21 |
15 | 4 | CC1CNC2=CCOC3C=CC=C3C(=O)COC(=O)NC(=O)NC21 |
15 | 5 | CC1CNC2=CCOC3C=CC=C3C(=O)COC(=O)NC(=O)NC21 |
15 | 6 | CC1CNC2=CCOC3C=CC=C3C(=O)COC(=O)NC(=O)NC21 |
15 | 7 | CC1CNC2=CCOC3C=CC=C3C(=O)COC(=O)NC(=O)NC21 |
15 | 8 | CC1CNC2=CCOC3C=CC=C3C(=O)COC(=O)NC(=O)NC21 |
15 | 9 | CC1CNC2=CCOC3C=CC=C3C(=O)COC(=O)NC(=O)NC21 |
15 | 10 | CC1CNC2=CCOC3C=CC=C3C(=O)COC(=O)NC(=O)NC21 |
15 | 11 | CC1CNC2=CCOC3C=CC=C3C(=O)COC(=O)NC(=O)NC21 |
15 | 12 | CC1CNC2=CCOC3C=CC=C3C(=O)COC(=O)NC(=O)NC21 |
15 | 13 | CC1CNC2=CCOC3C=CC=C3C(=O)COC(=O)NC(=O)NC21 |
15 | 14 | CC1CNC2=CCOCC(=CC=O)C(=O)COC(=O)NC(=O)NC21 |
15 | 15 | CC1COC(=O)NC(=O)NC2C(=CCOCC1=CC=O)NCC2C |
15 | 16 | CC1=NOC(=O)NC(=O)NC2C(=CCOCC1=CC=O)NCC2C |
15 | 17 | CC1=NOC(=O)NC(=O)NC2C(=CCOCC1=CC=O)NCC2C |
15 | 18 | CC1=NOC(=O)NC(=O)NC2C(=CCOCC1=CC=O)NCC2C |
15 | 19 | CC1=NOC(=O)NC(=O)NC2C(=CCOCC1=CC=O)NCC2C |
15 | 20 | CC1=NOC(=O)NC(=O)NC2C(=CCOCC1=CC=O)NCC2C |
16 | 0 | CCCC(OF)C(=CCCC(C)C)N=O.CCN(N)N |
16 | 1 | CCCC(OF)C(=CCCC(C)C)N=O.CCN(N)N |
16 | 2 | CCCC(OF)C(=CCCC(C)C)N=O.CCN(N)N |
16 | 3 | CCCC(OF)C(=CCCC(C)C)N=O.CCN(N)N |
16 | 4 | CCCC(OF)C(=CCCC(C)C)N=O.CCN(N)N |
16 | 5 | CCCC(OF)C(=CCCC(C)C)N=O.CCN(N)N |
16 | 6 | CCCC(OF)C(=CCCC(C)C)N=O.CCN(N)N |
16 | 7 | CCCC(OF)C(C#N)=CCCC(C)C.CCN(N)N |
16 | 8 | CCCC(OF)C(C#N)=CCCC(C)C.CCN(N)N |
16 | 9 | CCCC(OF)C(C#N)=CCCC(C)C.CCN(N)N |
16 | 10 | CCCC(OF)C(C#N)=CCCC(C)C.CCN(N)N |
16 | 11 | CCCC(OF)C(N=O)SCCC(C)C.CCN(N)N |
16 | 12 | CCCC(OF)C(=CCCC(C)C)NC.CCN(N)N |
16 | 13 | CCCC(CF)C(CCCC(C)C)NC.CO.NNN |
16 | 14 | CCCC(CF)C(CCCC(C)C)NC.CO.NNN |
16 | 15 | CCCC(CF)C(CCCC(C)C)NC.CO.NNN |
16 | 16 | CCCC(CF)C(CCCC(C)C)NC.CO.NNN |
16 | 17 | CCCC(CF)C(CCCC(C)C)NC.CO.NNN |
16 | 18 | CCCC(CF)C(CCCC(C)C)NC.CO.NNN |
16 | 19 | CCCC(CF)C(CCCC(C)C)NC.CO.NNN |
16 | 20 | CCCC(CF)C(CCCC(C)C)NC.CO.NNN |
17 | 0 | CC(=O)OC(CN)N1C=NC=C1C(=O)SC1(CC(N)C(C)CF)CN1 |
17 | 1 | CC(=O)OC(CN)N1C=NC=C1C(=O)SC1(CC(N)C(C)CF)CN1 |
17 | 2 | CC(=O)OC(CN)N1C=NC=C1C(=O)SC1(CC(N)C(C)CF)CN1 |
17 | 3 | CC(=O)OC(CN)N1C=NC=C1C(=O)SC1(CC(N)C(C)CF)CN1 |
17 | 4 | CC(=O)OC(CN)N1C=NC=C1C(=O)SC1(CC(N)C(C)CF)CN1 |
17 | 5 | CC(=O)OC(CN)N1C=NC=C1C(=O)SC1(CC(N)C(C)CF)CN1 |
17 | 6 | CC(=O)OC(CN)N1C=NC=C1C(=O)SC1(CC(N)C(C)CF)CN1 |
17 | 7 | CC(=O)OC(CN)N1C=NC=C1[O+](C)SC1(CC(N)C(C)CF)CN1 |
17 | 8 | CC(=O)OC(CN)N1C=NC=C1[O+](C)SC1(CC(N)C(C)CF)CN1 |
17 | 9 | CC(=O)OC(CN)N1C=NC=C1[O+](C)SC1(CC(N)C(C)CF)CN1 |
17 | 10 | CC(=O)OC(CN)N1C=NC=C1[O+](C)SC1(CC(N)C(C)CF)CN1 |
17 | 11 | CC(=O)OC(CN)N1C=NC=C1[O+](C)SC1(CC(N)C(C)CF)CN1 |
17 | 12 | CC(=O)OC(CN)N1C=NC=C1[O+](C)SC1(CC(N)C(C)CF)CN1 |
17 | 13 | CC(=O)OC(CN)N1C=NC=C1[O+](C)SC1(CC(N)C(C)CF)CN1 |
17 | 14 | CC(=O)OC(CN)N1C=NC=C1[O+](C)SC1(CC(N)C(C)CF)CN1 |
17 | 15 | CC(=O)OC(CN)N1C=NC=C1[O+](C)SC1(CC(N)C(C)CF)CN1 |
17 | 16 | CC(=O)OC(CN)N1C=NC=C1[O+](C)SC1(CC(N)C(C)CF)CN1 |
17 | 17 | CC(=O)OC(CN)N1C=NC=C1[O+](C)SC1(CC(N)C(C)CF)CN1 |
17 | 18 | CC(=O)OC(CN)N1C=NC=C1[O+](C)SC1(CC(N)C(C)CF)CN1 |
17 | 19 | CC(=O)OC(CN)N1C=NC=C1[O+](C)SC1(CC(N)C(C)CF)CN1 |
17 | 20 | CC(=O)OC(CN)N1C=NC=C1[O+](C)SC1(CC(N)C(C)CF)CN1 |
18 | 0 | CCOCCC=CC1=C(CC)OCICC1(=O)CN1C(F)NCNC(C=O)C1C |
18 | 1 | CCOCCC=CC1=C(CC)OCICC1(=O)CN1C(F)NCNC(C=O)C1C |
18 | 2 | CCOCCC=CC1=C(CC)OCICC1(=O)CN1C(F)NCNC(C=O)C1C |
18 | 3 | CCOCCC=CC1=C(CC)OCICC1(=O)CN1CCCSC(C=O)C1C |
18 | 4 | CCOCCC=CC1=C(CC)OCICC1(=O)CN1CCCSC(CBr)C1C |
18 | 5 | CCOCCC=CC1=C(CC)OCICC1(=O)CN1CCCSC(CBr)C1C |
18 | 6 | CCOCCC=CC1=C(CC)OCICC1(=O)CN1CCCSC(CBr)C1C |
18 | 7 | CCOCCC=CC1=C(CC)OCICC1(=O)CN1CCCSC(CBr)C1C |
18 | 8 | CCOCCC=CC1=C(CC)OCICC1(=O)CN1CCCSC(CBr)C1C |
18 | 9 | CCOCCC=CC1=C(CC)OCICC1(=O)CN1C(#N)CCCC(CBr)C1C |
18 | 10 | CCOCCC=CC1=C(CC)OCICC1(=O)CN1C(#N)CCCC(CBr)C1C |
18 | 11 | CCOCCC=CC1=C(CC)OCICC1(=O)CN1C(#N)CCCC(CBr)C1C |
18 | 12 | CCOCCC=CC1=C(CC)OCICC1(=O)CN1C(#N)CCCC(CBr)C1C |
18 | 13 | CCOCCC=CC1=C(CC)OCICC1(=O)CN1C(#N)CCCC(CBr)C1C |
18 | 14 | CCOCCC=CC1=C(CC)OC=CCC1(=O)CN1CCCSC(CBr)C1C |
18 | 15 | CCOCCC=CC1=C(CC)OC=CCC1(=O)CN1CCCSC(CBr)C1C |
18 | 16 | CCOCCC=CC1=C(CC)OC=CCC1(=O)CN1CCCSC(CBr)C1C |
18 | 17 | CCOCCC=CC1=C(CC)OC=CCC1(=O)CN1CCCSC(CBr)C1C |
18 | 18 | CCOCCC=CC1=C(CC)OC=CCC1(=O)CN1CCCSC(CBr)C1C |
18 | 19 | CCOCCC=CC1=C(CC)OC=CCC1(=O)CN1CCCSC(CBr)C1C |
18 | 20 | CCOCCC=CC1=C(CC)OC=CCC1(=O)CN1CCCSC(CBr)C1C |
19 | 0 | O=CC1=CC=NN2C3=CC4=C15CCOC4C(=NC2Cl)C(=O)NC=CC(=O)C5=N3 |
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