data_idx int64 0 99 | step_idx int64 0 20 | smiles stringlengths 2 4.97k |
|---|---|---|
80 | 20 | CNCCCC1NC(C=O)(=CCl)C=C(I)N=[N+](C)(C)CCC1CC(C)O.O |
81 | 0 | CC1C=C2SC3N4CC=CC=CN(CN5CC(C=O)C4N35)C2=CC1.CF |
81 | 1 | CC1C=C2SC3N4CC=CC=CN(CN5CC(C=O)C4N35)C2=CC1.CF |
81 | 2 | CCC1CN2CN3C=CC=CCN4C(SC5=CC(C)CC=C53)N2C14.CF |
81 | 3 | CCC1CN2CN3C=CC=CCN4C(SC5=CC(C)CC=C53)N2C14.CF |
81 | 4 | CCC1CN2CN3C=CC=CCN4C(SC5=CC(C)CC=C53)N2C14.CF |
81 | 5 | CCC1CN2CN3C=CC=CCN4C(SC5=CC(C)CC=C53)N2C14.CF |
81 | 6 | CCC1CN2CN3C=CC=CCN4C(SC5=CC(C)CC=C53)N2C14.CF |
81 | 7 | CCC1CN2CN3C=CC=CCN4C(SC5=CC(C)CC=C53)N2C14.CF |
81 | 8 | CCC1CN2CN3C=CC=CCN4C(SC5=CC(C)CC=C53)N2C14.CF |
81 | 9 | CCC1CN2CN3C=CC=CCN4C(SC5=CC(C)CC=C53)N2C14.CF |
81 | 10 | CCC1CN2CN3C=CC=CCNC(SC4=CC(C)CC=C43)N2N1.CF |
81 | 11 | CCC1CN2CN3C(C)=CC=CCNC(SC4=CC(C)CC=C43)N2N1.CF |
81 | 12 | CCC1CN2CN3C(C)=CC=CCNC(SC4=CC(C)CC=C43)N2N1.CF |
81 | 13 | CCC1CN2CN3C(C)=CC=CCNC(SC4=CC(C)CC=C43)N2N1.CF |
81 | 14 | CCC1CN2CN3C(C)=CC=CCNC(SC4=CC(C)CC=C43)N2N1.CF |
81 | 15 | CCC1CN2CN3C(C)=CC=CCNC(SC4=CC(C)CC=C43)N2N1.CF |
81 | 16 | CCC1CN2CN3C(C)=CC=CCNC(SC4=CC(C)CC=C43)N2N1.CF |
81 | 17 | CCC1CN2CN3C(C)=CC=CCNC(SC4=CC(C)CC=C43)N2N1.CF |
81 | 18 | CCC1CN2CN3C(C)=CC=CCNC(SC4=CC(C)CC=C43)N2N1.CF |
81 | 19 | CCC1CN2CN3CCC=CCBrC(SC4=CC(C)CC=C43)N2N1.CF |
81 | 20 | CC1CNN2C3SC4=CC(=O)SC=C4N(CCC=CCBr3)CN2C1.CF |
82 | 0 | CC1C2=C3CNN=CC4COS(=O)(=O)C(C)(=CCC41)CNCCC3=CN=C2.O |
82 | 1 | CC1C2=C3CNN=CC4COS(=O)(=O)C(C)(=CCC41)CNCCC3=CN=C2.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 | CC1C2=C3CNN=CC4CCCC(=O)C(C)(=CCC41)CNCCC3=CN=C2.O |
82 | 14 | CC1C2=C3CNN=CC4CCCC(=O)C(C)(=CCC41)CNCCC3=CN=C2.O |
82 | 15 | CC1C2=C3CNN=CC4CCCC(=O)C(C)(=CCC41)CNCCC3=CN=C2.O |
82 | 16 | CC1C2=C3CNN=CC4CCCC(=O)C(C)(=CCC41)CNCCC3=CN=C2.O |
82 | 17 | CC1C2=C3CNN=CC4CCCC(=O)C(C)(=CCC41)CNCCC3=CN=C2.O |
82 | 18 | CC1C2=C3CNN=CC4CCCC(=O)C(C)(=CCC41)CNCCC3=CN=C2.O |
82 | 19 | CCC1C2C=NNCC3=C(C=NC=C3CCNCC(C)C(=O)CCC2)C1C.O |
82 | 20 | CCC1C2C=NNCC3=C(C=NC=C3CCNCC(C)C(=O)CCC2)C1C.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 | C.CC.CCCN=NC=CC1C([SH](=O)=NC(=O)Br)=CC(=O)(CC)N1OI |
83 | 16 | CC.CC=O=C(F)C=[SH](=O)C1=CC(=O)(CC)N(OI)C1C=CN=NCCC |
83 | 17 | CC.CC=O=C(F)C=[SH](=O)C1=CC(=O)(CC)N(OI)C1C=CN=NCCC |
83 | 18 | CC.CC=O=C(F)C=[SH](=O)C1=CC(=O)(CC)N(OI)C1C=CN=NCCC |
83 | 19 | CC.CC=O=C(F)C=[SH](=O)C1=CC(=O)(CC)N(OI)C1C=CN=NCCC |
83 | 20 | CC.CC=CN(F)N=[SH](=O)C1=CC(=O)(CC)N(OI)C1C=CN=NNCC |
84 | 0 | CCCCO.NCClCCCCN=CC1=C[N+]2=CC(=O)C=C(O1)C2=O |
84 | 1 | CCCCO.NCClCCCCN=CC1=C[N+]2=CC(=O)C=C(O1)C2=O |
84 | 2 | CCCCO.NCClCCCCN=CC1=C[N+]2=CC(=O)C=C(O1)C2=O |
84 | 3 | CC1C2=CC(=O)C=[N+]1C=C(C=NCCCCClCN)O2.CCCCO |
84 | 4 | CC1C2=CC(=O)C=[N+]1C=C(C=NCCCCClCN)O2.CCCCO |
84 | 5 | CC1C2=CC(=O)CN1C=C(C=NCCCCClCN)O2.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.C=C(CC)NC1NN(CCO)(CCOC(C)=CN=CN)NOCl1.O=O |
85 | 1 | C1=CN=CN=C1.CCC(=O)NC1NC(CCO)(NSC2CC=NC=C2C)CNCl1.O=O |
85 | 2 | C1=CN=CN=C1.CCC(=O)NC1NC(CCO)(NSC2CC=NC=C2C)CNCl1.O=O |
85 | 3 | C1=CN=CN=C1.CCC(=O)NC1NC(CCO)(NSC2CC=NC=C2C)CNCl1.O=O |
85 | 4 | C1=CN=CN=C1.CCC(=O)NC1NC(CCO)(NSC2CC=NC=C2C)CNCl1.O=O |
85 | 5 | C1=CN=CN=C1.CCC(=O)CC1NC(C)(CCO)(NC2=CC=NC=C2C)NNCl1.O=O |
85 | 6 | C1=CN=CN=C1.CCC(=O)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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