data_idx int64 0 99 | step_idx int64 0 20 | smiles stringlengths 2 4.97k |
|---|---|---|
80 | 20 | CC=CCCC1NC2(=CCl)C=CC=CC[N+](C)(=NC(I)C2)NOC1C=C(C)O |
81 | 0 | CCC1CN2CN3C=CC=CCNC(SC4=CC(C)CC=C43)N2N1.CF |
81 | 1 | CCC1CN2CN3C=CC=CCNC(SC4=CC(C)CC=C43)N2N1.CF |
81 | 2 | CCC1CN2CN3C=CC=CCNC(SC4=CC(C)CC=C43)N2N1.CF |
81 | 3 | CCC1CN2CN3C=CC=CCNC(SC4=CC(C)CC=C43)N2N1.CF |
81 | 4 | CCC1CN2CN3C=CC=CCNC(SC4=CC(C)CC=C43)N2N1.CF |
81 | 5 | CCC1CN2CN3C=CC=CCNC(SC4=CC(C)CC=C43)N2N1.CF |
81 | 6 | CCC1CN2CN3C=CC=CCNC(SC4=CC(C)CC=C43)N2N1.CF |
81 | 7 | CCC1CN2CN3C=CC=CCNC(SC4=CC(C)CC=C43)N2N1.CF |
81 | 8 | CCC1CN2CN3C=CC=CCNC(SC4=CC(C)CC=C43)N2N1.CF |
81 | 9 | CCC1CN2CN3C=CC=CCNC(SC4=CC(C)CC=C43)N2N1.CF |
81 | 10 | CCC1CN2CN3C=CC=CCNC(SC4=CC(C)CC=C43)N2N1.CF |
81 | 11 | CCC1CN2CN3C=CC=CCNC(SC4=CC(C)CC=C43)N2N1.CF |
81 | 12 | CCC1CN2CN3C=CC=CCNC(SC4=CC(C)CC=C43)N2N1.CF |
81 | 13 | CCC1CN2CN3C=CC=CCNC(SC4=CC(C)CC=C43)N2N1.CF |
81 | 14 | CCC1CN2CN3C=CC=CCNC(SC4=CC(C)CC=C43)N2N1.CF |
81 | 15 | CCC1CN2CN3C=CC=CCNC(SC4=CC(C)CC=C43)N2N1.CF |
81 | 16 | CCC1CN2CN3C=CC=CCNC(SC4=CC(C)CC=C43)N2N1.CF |
81 | 17 | CCC1CN2CN3C=CC=CCNC(SC4=CC(C)CC=C43)N2N1.CF |
81 | 18 | CCC1CN2CN3C=CC=CCNC(SC4=CC(C)CC=C43)N2N1.CF |
81 | 19 | CCC1CN2CN3C=CC=CCNC(SC4=CC(C)CC=C43)N2N1.CF |
81 | 20 | CCC1CN2CN3C=CC=CCNC(SC4=CC(C)CC=C43)N2N1.CF |
82 | 0 | C=C1(C)OCC2C=NNCC3=C4C=NC=C3CCNCC1(C)=CCC2C4C.O |
82 | 1 | C=C1(C)OCC2C=NNCC3=C4C=NC=C3CCNCC1(C)=CCC2C4C.O |
82 | 2 | C=C1(C)OCC2C=NNCC3=C4C=NC=C3CCNCC1(C)=CCC2C4C.O |
82 | 3 | C=C1(C)OCC2C=NNCC3=C4C=NC=C3CCNCC1(C)=CCC2C4C.O |
82 | 4 | C=C1(C)OCC2C=NNCC3=C4C=NC=C3CCNCC1(C)=CCC2C4C.O |
82 | 5 | C=C1(C)OCC2C=NNCC3=C4C=NC=C3CCNCC1(C)=CCC2C4C.O |
82 | 6 | C=C1(C)OCC2C=NNCC3=C4C=NC=C3CCNCC1(C)=CCC2C4C.O |
82 | 7 | C=C1(C)OCC2C=NNCC3=C4C=NC=C3CCNCC1(C)=CCC2C4C.O |
82 | 8 | C=C1(C)OCC2C=NNCC3=C4C=NC=C3CCNCC1(C)=CCC2C4C.O |
82 | 9 | C=C1(C)OCC2C=NNCC3=C4C=NC=C3CCNCC1(C)=CCC2C4C.O |
82 | 10 | C=C1(C)OCC2C=NNCC3=C4C=NC=C3CCNCC1(C)=CCC2C4C.O |
82 | 11 | C=C1(C)OCC2C=NNCC3=C4C=NC=C3CCNCC1(C)=CCC2C4C.O |
82 | 12 | C=C1(C)OCC2C=NNCC3=C4C=NC=C3CCNCC1(C)=CCC2C4C.O |
82 | 13 | C=C1(C)OCC2C=NNCC3=C4C=NC=C3CCNCC1(C)=CCC2C4C.O |
82 | 14 | C=C1(C)OCC2C=NNCC3=C4C=NC=C3CCNCC1(C)=CCC2C4C.O |
82 | 15 | C=C1(C)OCC2C=NNCC3=C4C=NC=C3CCNCC1(C)=CCC2C4C.O |
82 | 16 | C=C1(C)OCC2C=NNCC3=C4C=NC=C3CCNCC1(C)=CCC2C4C.O |
82 | 17 | C=C1(C)OCC2C=NNCC3=C4C=NC=C3CCNCC1(C)=CCC2C4C.O |
82 | 18 | C=C1(C)OCC2C=NNCC3=C4C=NC=C3CCNCC1(C)=CCC2C4C.O |
82 | 19 | C=C1(C)OCC2C=NNCC3=C4C=NC=C3CCNCC1(C)=CCC2C4C.O |
82 | 20 | C=C1(C)OCC2C=NNCC3=C4C=NC=C3CCNCC1(C)=CCC2C4C.O |
83 | 0 | CC.CCCN=NC=CC1C([SH](=O)=CC(F)=NNC)=CC(=O)(CC)N1OI |
83 | 1 | CC.CCCN=NC=CC1C([SH](=O)=CC(F)=NNC)=CC(=O)(CC)N1OI |
83 | 2 | CC.CCCN=NC=CC1C([SH](=O)=CC(F)=NNC)=CC(=O)(CC)N1OI |
83 | 3 | CC.CCCN=NC=CC1C([SH](=O)=CC(F)=NNC)=CC(=O)(CC)N1OI |
83 | 4 | CC.CCCN=NC=CC1C([SH](=O)=CC(F)=NNC)=CC(=O)(CC)N1OI |
83 | 5 | CC.CCCN=NC=CC1C([SH](=O)=CC(F)=NNC)=CC(=O)(CC)N1OI |
83 | 6 | CC.CCCN=NC=CC1C([SH](=O)=CC(F)=NNC)=CC(=O)(CC)N1OI |
83 | 7 | CC.CCCN=NC=CC1C([SH](=O)=CC(F)=NNC)=CC(=O)(CC)N1OI |
83 | 8 | CC.CCCN=NC=CC1C([SH](=O)=CC(F)=NNC)=CC(=O)(CC)N1OI |
83 | 9 | CC.CCCN=NC=CC1C([SH](=O)=CC(F)=NNC)=CC(=O)(CC)N1OI |
83 | 10 | CC.CCCN=NC=CC1C([SH](=O)=CC(F)=NNC)=CC(=O)(CC)N1OI |
83 | 11 | CC.CCCN=NC=CC1C([SH](=O)=CC(F)=NNC)=CC(=O)(CC)N1OI |
83 | 12 | CC.CCCN=NC=CC1C([SH](=O)=CC(F)=NNC)=CC(=O)(CC)N1OI |
83 | 13 | CC.CCCN=NC=CC1C([SH](=O)=CC(F)=NNC)=CC(=O)(CC)N1OI |
83 | 14 | CC.CCCN=NC=CC1C([SH](=O)=CC(F)=NNC)=CC(=O)(CC)N1OI |
83 | 15 | CC.CCCN=NC=CC1C([SH](=O)=CC(F)=NNC)=CC(=O)(CC)N1OI |
83 | 16 | CC.CCCN=NC=CC1C([SH](=O)=CC(F)=NNC)=CC(=O)(CC)N1OI |
83 | 17 | CC.CCCN=NC=CC1C([SH](=O)=CC(F)=NNC)=CC(=O)(CC)N1OI |
83 | 18 | CC.CCCN=NC=CC1C([SH](=O)=CC(F)=NNC)=CC(=O)(CC)N1OI |
83 | 19 | CC.CCCN=NC=CC1C([SH](=O)=CC(F)=NNC)=CC(=O)(CC)N1OI |
83 | 20 | CC.CCCN=NC=CC1C([SH](=O)=CC(F)=NNC)=CC(=O)(CC)N1OI |
84 | 0 | CC1C=C2OC(C=NCCCCClCN)=CN(C1)C2C.CCCCO |
84 | 1 | CC1C=C2OC(C=NCCCCClCN)=CN(C1)C2C.CCCCO |
84 | 2 | CC1C=C2OC(C=NCCCCClCN)=CN(C1)C2C.CCCCO |
84 | 3 | CC1C=C2OC(C=NCCCCClCN)=CN(C1)C2C.CCCCO |
84 | 4 | CC1C=C2OC(C=NCCCCClCN)=CN(C1)C2C.CCCCO |
84 | 5 | CC1C=C2OC(C=NCCCCClCN)=CN(C1)C2C.CCCCO |
84 | 6 | CC1C=C2OC(C=NCCCCClCN)=CN(C1)C2C.CCCCO |
84 | 7 | CC1C=C2OC(C=NCCCCClCN)=CN(C1)C2C.CCCCO |
84 | 8 | CC1C=C2OC(C=NCCCCClCN)=CN(C1)C2C.CCCCO |
84 | 9 | CC1C=C2OC(C=NCCCCClCN)=CN(C1)C2C.CCCCO |
84 | 10 | CC1C=C2OC(C=NCCCCClCN)=CN(C1)C2C.CCCCO |
84 | 11 | CC1C=C2OC(C=NCCCCClCN)=CN(C1)C2C.CCCCO |
84 | 12 | CC1C=C2OC(C=NCCCCClCN)=CN(C1)C2C.CCCCO |
84 | 13 | CC1C=C2OC(C=NCCCCClCN)=CN(C1)C2C.CCCCO |
84 | 14 | CC1C=C2OC(C=NCCCCClCN)=CN(C1)C2C.CCCCO |
84 | 15 | CC1C=C2OC(C=NCCCCClCN)=CN(C1)C2C.CCCCO |
84 | 16 | CC1C=C2OC(C=NCCCCClCN)=CN(C1)C2C.CCCCO |
84 | 17 | CC1C=C2OC(C=NCCCCClCN)=CN(C1)C2C.CCCCO |
84 | 18 | CC1C=C2OC(C=NCCCCClCN)=CN(C1)C2C.CCCCO |
84 | 19 | CC1C=C2OC(C=NCCCCClCN)=CN(C1)C2C.CCCCO |
84 | 20 | CC1C=C2OC(C=NCCCCClCN)=CN(C1)C2C.CCCCO |
85 | 0 | C1=CN=CN=C1.CCN(C)CC1NC(C)(CCO)(NC2=CC=NC=C2C)NNCl1.O=O |
85 | 1 | C1=CN=CN=C1.CCN(C)CC1NC(C)(CCO)(NC2=CC=NC=C2C)NNCl1.O=O |
85 | 2 | C1=CN=CN=C1.CCN(C)CC1NC(C)(CCO)(NC2=CC=NC=C2C)NNCl1.O=O |
85 | 3 | C1=CN=CN=C1.CCN(C)CC1NC(C)(CCO)(NC2=CC=NC=C2C)NNCl1.O=O |
85 | 4 | C1=CN=CN=C1.CCN(C)CC1NC(C)(CCO)(NC2=CC=NC=C2C)NNCl1.O=O |
85 | 5 | C1=CN=CN=C1.CCN(C)CC1NC(C)(CCO)(NC2=CC=NC=C2C)NNCl1.O=O |
85 | 6 | C1=CN=CN=C1.CCN(C)CC1NC(C)(CCO)(NC2=CC=NC=C2C)NNCl1.O=O |
85 | 7 | C1=CN=CN=C1.CCN(C)CC1NC(C)(CCO)(NC2=CC=NC=C2C)NNCl1.O=O |
85 | 8 | C1=CN=CN=C1.CCN(C)CC1NC(C)(CCO)(NC2=CC=NC=C2C)NNCl1.O=O |
85 | 9 | C1=CN=CN=C1.CCN(C)CC1NC(C)(CCO)(NC2=CC=NC=C2C)NNCl1.O=O |
85 | 10 | C1=CN=CN=C1.CCN(C)CC1NC(C)(CCO)(NC2=CC=NC=C2C)NNCl1.O=O |
85 | 11 | C1=CN=CN=C1.CCN(C)CC1NC(C)(CCO)(NC2=CC=NC=C2C)NNCl1.O=O |
85 | 12 | C1=CN=CN=C1.CCN(C)CC1NC(C)(CCO)(NC2=CC=NC=C2C)NNCl1.O=O |
85 | 13 | C1=CN=CN=C1.CCN(C)CC1NC(C)(CCO)(NC2=CC=NC=C2C)NNCl1.O=O |
85 | 14 | C1=CN=CN=C1.CCN(C)CC1NC(C)(CCO)(NC2=CC=NC=C2C)NNCl1.O=O |
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