data_idx int64 0 99 | step_idx int64 0 20 | smiles stringlengths 2 4.97k |
|---|---|---|
47 | 13 | CCCCC=CC1CC1N(CN)C1C=CC=NC(=O)C1C(=O)NCN(C=O)CC |
47 | 14 | CCCCC=CC1CC1N(CN)C1C=CC=NC(=O)C1C(=O)NCN(C=O)CC |
47 | 15 | CCCCC=CC1CC1N(CN)C1C=CC=NC(=O)C1C(=O)NCN(C=O)CC |
47 | 16 | CCCCC=CC1CC1N(CN)C1C=CC=NC(=O)C1C(=O)NCN(C=O)CC |
47 | 17 | CCCCC=CC1CC1N(CN)C1C=CC=NC(=O)C1C(=O)NCN(C=O)CC |
47 | 18 | CCCCC=CC1CC1N(CN)C1C=CC=NC(=O)C1C(=O)NCN(C=O)CC |
47 | 19 | CCCCC=CC1CC1N(CN)C1C=CC=NC(=O)C1C(=O)NCN(C=O)CC |
47 | 20 | CCCCC=CC1CC1N(CN)C1C=CC=NC(=O)C1C(=O)NCN(C=O)CC |
48 | 0 | CCC(C)=CNC1C2=C3(O)OC1C(N)(=C2)OC1CC1=CCOC(F)=CC3=O |
48 | 1 | CCC(C)=CNC1C2=C3(O)OC1C(N)(=C2)OC1CC1=CCOC(F)=CC3=O |
48 | 2 | CCC(C)=CNC1C2=C3(O)OC1C(N)(=C2)OC1CC1=CCOC(F)=CC3=O |
48 | 3 | CCC(C)=CNC1C2=C3(O)OC1C(N)(=C2)OC1CC1=CCOC(F)=CC3=O |
48 | 4 | CCC(C)=CNC1C2=C3(O)OC1C(N)(=C2)OC1CC1=CCOC(F)=CC3=O |
48 | 5 | CCC(C)=CNC1C2=C3(O)OC1C(N)(=C2)OC1CC1=CCOC(F)=CC3=O |
48 | 6 | CCC(C)=CNC1C2=C3(O)OC1C(N)(=C2)OC1CC1=CCOC(F)=CC3=O |
48 | 7 | CCC(C)=CNC1C2=C3(O)OC1C(N)(=C2)OC1CC1=CCOC(F)=CC3=O |
48 | 8 | CCC(C)=CNC1C2=C3(O)OC1C(N)(=C2)OC1CC1=CCOC(F)=CC3=O |
48 | 9 | CCC(C)=CNC1C2=C3(O)OC1C(N)(=C2)OC1CC1=CCOC(F)=CC3=O |
48 | 10 | CCC(C)=CNC1C2=C3(O)OC1C(N)(=C2)OC1CC1=CCOC(F)=CC3=O |
48 | 11 | CCC(C)=CNC1C2=C3(O)OC1C(N)(=C2)OC1CC1=CCOC(F)=CC3=O |
48 | 12 | CCC(C)=CNC1C2=C3(O)OC1C(N)(=C2)OC1CC1=CCOC(F)=CC3=O |
48 | 13 | CCC(C)=CNC1C2=C3(O)OC1C(N)(=C2)OC1CC1=CCOC(F)=CC3=O |
48 | 14 | CCC(C)=CNC1C2=C3(O)OC1C(N)(=C2)OC1CC1=CCOC(F)=CC3=O |
48 | 15 | CCC(C)=CNC1C2=C3(O)OC1C(N)(=C2)OC1CC1=CCOC(F)=CC3=O |
48 | 16 | CCC(C)=CNC1C2=C3(O)OC1C(N)(=C2)OC1CC1=CCOC(F)=CC3=O |
48 | 17 | CCC(C)=CNC1C2=C3(O)OC1C(N)(=C2)OC1CC1=CCOC(F)=CC3=O |
48 | 18 | CCC(C)=CNC1C2=C3(O)OC1C(N)(=C2)OC1CC1=CCOC(F)=CC3=O |
48 | 19 | CCOC(F)=CC(=O)C1(O)=C2C=C(N)(OC3CC3)C(O1)C2NC=C(C)CC |
48 | 20 | CCOC(F)=CC(=O)C1(O)=C2C=C(N)(OC3CC3)C(O1)C2NC=C(C)CC |
49 | 0 | CC1(=O)C(O)=CC=CCCCCNC2(=CC=CN2CF)COC1F |
49 | 1 | CC1(=O)C(O)=CC=CCCCCNC2(=CC=CN2CF)COC1F |
49 | 2 | CC1(=O)C(O)=CC=CCCCCNC2(=CC=CN2CF)COC1F |
49 | 3 | CC1(=O)C(O)=CC=CCCCCNC2(=CC=CN2CF)COC1F |
49 | 4 | CC1(=O)C(O)=CC=CCCCCNC2(=CC=CN2CF)COC1F |
49 | 5 | CC1(=O)C(O)=CC=CCCCCNC2(=CC=CN2CF)COC1F |
49 | 6 | CC1(=O)C(O)=CC=CCCCCNC2(=CC=CN2CF)COC1F |
49 | 7 | CC1(=O)C(O)=CC=CCCCCNC2(=CC=CN2CF)COC1F |
49 | 8 | CC(=O)C(F)OCC1(NCCCCC=CC=CO)=CC=CN1CF |
49 | 9 | O=C1PC(O)=CC=CCCCCNC2(=CC=CN2CF)COC1F |
49 | 10 | O=C1PC(O)=CC=CCCCCNC23=CC=CN2CCC1(F)OC3 |
49 | 11 | O=C1PC(O)=CC=CCCCCNC23=CC=CN2CCC1(F)OC3 |
49 | 12 | O=C1PC(O)=CC=CCCCCNC23=CC=CN2CCC1(F)OC3 |
49 | 13 | O=C1PC(O)=CC=CCCCCNC23=CC=CN2CCC1(F)OC3 |
49 | 14 | O=C1PC(O)=CC=CCCCCNC23=CC=CN2CCC1(F)OC3 |
49 | 15 | O=C1PC(O)=CC=CCCCCNC23=CC=CN2CCC1(F)OC3 |
49 | 16 | O=CPC(O)=CC=CCCCCNC12=CC=CN1CCC(F)OC2 |
49 | 17 | O=CPC(O)=CC=CCCCCNC12=CC=CN1CCC(F)OC2 |
49 | 18 | O=CPC(O)=CC=CCCCCNP1COC(F)CCN1C=CO |
49 | 19 | O=CPC(O)=CC=CCCCCNP1COC(F)CCN1C=CO |
49 | 20 | O=CPC(O)=CC=CCCC=CNP1COC(F)CCN1C=CO |
50 | 0 | CCCCN(C)CC=CC1(=CBr)C2CC2=C12C(N)C=C(CC)C=S2(=O)OC |
50 | 1 | CCCCN(C)CC=CC1(=CBr)C2CC2=C12C(N)C=C(CC)C=S2(=O)OC |
50 | 2 | CCCCN(C)CC=CC1(=CBr)C2CC2=C12C(N)C=C(CC)C=S2(=O)OC |
50 | 3 | CCCCN(C)CC=CC1(=CBr)C2CC2=C12C(N)C=C(CC)C=S2(=O)OC |
50 | 4 | CCCCN(C)CC=CC1(=CBr)C2CC2=C12C(N)C=C(CC)C=S2(=O)OC |
50 | 5 | CCCCN(C)CC=CC1(=CBr)C2CC2=C12C(N)C=C(CC)C=S2(=O)OC |
50 | 6 | CCCCN(C)CC=CC1(=CBr)C2CC2=C12C(N)C=C(CC)C=S2(=O)OC |
50 | 7 | CCCCN(C)CC=CC1(=CBr)C2CC2=C12C(N)C=C(CC)C=S2(=O)OC |
50 | 8 | CCCCN(C)CC=CC1(=CBr)C2CC2=C12C(N)C=C(CC)C=S2(=O)OC |
50 | 9 | CCCCN(C)CC=CC1(=CBr)C2CC2=C12C(N)C=C(CC)C=S2(=O)OC |
50 | 10 | CCCCN(C)CC=CC1(=CBr)C2CC2=C12C(N)C=C(CC)C=S2(=O)OC |
50 | 11 | CCCCN(C)CC=CC1(=CBr)C2CC2=C12C(N)C=C(CC)C=S2(=O)OC |
50 | 12 | CCCCN(C)CC=CC1(=CBr)C2CC2=C12C(N)C=C(CC)C=S2(=O)OC |
50 | 13 | CCCCN(C)CC=CC1(=CBr)C2CC2=C12C(N)C=C(CC)C=S2(=O)OC |
50 | 14 | CCCCN(C)CC=CC1(=CBr)C2CC2=C12C(N)C=C(CC)C=S2(=O)OC |
50 | 15 | CCCN[SH](C)CN=C1C2C3=C4(C(N)C=C(CC)C=S4(=O)OC)C1(=CBr)C32 |
50 | 16 | CCCN[SH](C)CN=C1C2C3=C4(C(N)C=C(CC)C=S4(=O)OC)C1(=CBr)C32 |
50 | 17 | CCCN[SH](C)CN=C1C2C3=C4(C(N)OC(C)CC=S4(=O)OC)C1(=CBr)C32 |
50 | 18 | CCCN[SH](C)CN=C1C2C3=C4(C(N)OC(C)CC=S4(=O)OC)C1(=CBr)C32 |
50 | 19 | CCCN[SH](C)CN=C1C2C3=C4(C(N)OC(C)CC=S4(=O)OC)C1(=CBr)C32 |
50 | 20 | CCCN[SH](C)CN=C1C2C3=C4(C(N)OC(C)CC=S4(=O)OC)C1(=CBr)C32 |
51 | 0 | C=O.CCC=O.COC.NC1S(=CCO)C=CC=C2CNC1(CCON=O)C2=O |
51 | 1 | C=O.CCC=O.COC.NC1S(=CCO)C=CC=C2CNC1(CCON=O)C2=O |
51 | 2 | C=O.CCC=O.COC.NC1S(=CCO)C=CC=C2CNC1(CCON=O)C2=O |
51 | 3 | C=O.CCC=O.COC.NC1S(=CCO)C=CC=C2CNC1(CCON=O)C2=O |
51 | 4 | C=O.CCC=O.COC.NC1S(=CCO)C=CC=C2CNC1(CCON=O)C2=O |
51 | 5 | C=O.CCC=O.COC.NC1S(=CCO)C=CC=C2CNC1(CCON=O)C2=O |
51 | 6 | C=O.CCC=O.COC.NC1S(=CCO)C=CC=C2CNC1(CCON=O)C2=O |
51 | 7 | C=O.CCC=O.COC.NC1S(=CCO)C=CC=C2CNC1(CCON=O)C2=O |
51 | 8 | C=O.CCC=O.COC.NC1S(=CCO)C=CC=C2CNC1(CCON=O)C2=O |
51 | 9 | C=O.CCC=O.COC.NC1S(=CCO)C=CC=C2CNC1(CCON=O)C2=O |
51 | 10 | C=O.CCC=O.COC.NC1S(=CCO)C=CC=C2CNC1(CCON=O)C2=O |
51 | 11 | C=O.CCC=O.COC.NC1S(=CCO)C=CC=C2CNC1(CCON=O)C2=O |
51 | 12 | C=O.CCC=O.COC.NC1S(=CCO)C=CC=C2CNC1(CCON=O)C2=O |
51 | 13 | C=O.CCC=O.COC.NC1S(=CCO)C=CC=C2CNC1(CCON=O)C2=O |
51 | 14 | C=O.CCC=O.COC.NC1S(=CCO)C=CC=C2CNC1(CCON=O)C2=O |
51 | 15 | C=O.CCC=O.COC.NCOCCC12NCC(=CC=CS(=CCO)C1N)C2=O |
51 | 16 | C=O.CCC=O.COC.NCOCCC12NCC(=CC=CS(=CCO)C1N)C2=O |
51 | 17 | C=O.CCC=O.COC.NCOCCC12NCC(=CC=CS(=CCO)C1N)C2=O |
51 | 18 | C=O.CCC=O.COC.NCOCCC12NCC(=CC=CS(=CCO)C1N)C2=O |
51 | 19 | C=O.CCC=O.COC.NCOCCC12NCC(=CC=CS(=CCO)C1N)C2=O |
51 | 20 | C=O.CCC=O.COC.NCOCCC12NCC(=CC=CS(=CCO)C1N)C2=O |
52 | 0 | CC=C1CC(NCC=NC=C(=O)OC2CC3(C)=NC=CC2(=O)(F)=C3)=CN=N1 |
52 | 1 | CC=C1CC(NCC=NC=C(=O)OC2CC3(C)=NC=CC2(=O)(F)=C3)=CN=N1 |
52 | 2 | CC=C1CC(NCC=NC=C(=O)OC2CC3(C)=NC=CC2(=O)(F)=C3)=CN=N1 |
52 | 3 | CC=C1CC(NCC=NC=C(=O)OC2CC3(C)=NC=CC2(=O)(F)=C3)=CN=N1 |
52 | 4 | CC=C1CC(NCC=NC=C(=O)OC2CC3(C)=NC=CC2(=O)(F)=C3)=CN=N1 |
52 | 5 | CC=C1CC(NCC=NC=C(C)OC2CC3(C)=NC=CC2(=O)(F)=C3)=CN=N1 |
52 | 6 | CC=C1CC(NCC=NC=C(C)OC2CC3(C)=NC=CC2(=O)(F)=C3)=CN=N1 |
52 | 7 | CC=C1CC(NCC=NC=C(C)OC2CC3(C)=NC=CC2(=O)(F)=C3)=CN=N1 |
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