split stringclasses 1
value | source_db stringclasses 1
value | step_idx_retro int64 0 0 | rxn_idx int64 0 10.4k | mech_smi_ori stringlengths 18 486 | rxn_length int64 1 1 | step_idx_forward int64 0 0 | equ_with_last_step bool 1
class | mech_smi_equ stringlengths 18 486 | elem_reac_equ stringlengths 3 458 | elem_prod_equ stringlengths 3 450 | mech_smi_min stringlengths 18 237 | elem_reac_min stringlengths 3 209 | elem_prod_min stringlengths 3 205 | rxn_prod_equ stringlengths 3 450 | rxn_prod_min stringlengths 3 205 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
train | pmechdb_split_0 | 0 | 10,305 | CN(C)[S:1](C)=[O:2]|((1, 2), 2) | 1 | 0 | true | CN(C)[S:1](C)=[O:2]|((1, 2), 2) | CN(C)S(C)=O | CN(C)[S+](C)[O-] | CN(C)[S:1](C)=[O:2]|((1, 2), 2) | CN(C)S(C)=O | CN(C)[S+](C)[O-] | CN(C)[S+](C)[O-] | CN(C)[S+](C)[O-] |
train | pmechdb_split_0 | 0 | 10,306 | CCC[CH:1]=[C:2](C1=C(O)C=CC(Br)=C1)[OH:3].O.O=C([O-])C(F)(F)F.O=[N+]([O-])C1=CC=C([CH:4]=[N+:5]2CCCC2C2=NN=NN2)C=C1|(3, 2);((2, 1), 4);((4, 5), 5) | 1 | 0 | true | CCC[CH:1]=[C:2](C1=C(O)C=CC(Br)=C1)[OH:3].O.O=C([O-])C(F)(F)F.O=[N+]([O-])C1=CC=C([CH:4]=[N+:5]2CCCC2C2=NN=NN2)C=C1|(3, 2);((2, 1), 4);((4, 5), 5) | CCCC=C(O)C1=C(O)C=CC(Br)=C1.O.O=C([O-])C(F)(F)F.O=[N+]([O-])C1=CC=C(C=[N+]2CCCC2C2=NN=NN2)C=C1 | CCCC(C(=[OH+])C1=C(O)C=CC(Br)=C1)C(C1=CC=C([N+](=O)[O-])C=C1)N1CCCC1C1=NN=NN1.O.O=C([O-])C(F)(F)F | CCC[CH:1]=[C:2](C1=C(O)C=CC(Br)=C1)[OH:3].O=[N+]([O-])C1=CC=C([CH:4]=[N+:5]2CCCC2C2=NN=NN2)C=C1|(3, 2);((2, 1), 4);((4, 5), 5) | CCCC=C(O)C1=C(O)C=CC(Br)=C1.O=[N+]([O-])C1=CC=C(C=[N+]2CCCC2C2=NN=NN2)C=C1 | CCCC(C(=[OH+])C1=C(O)C=CC(Br)=C1)C(C1=CC=C([N+](=O)[O-])C=C1)N1CCCC1C1=NN=NN1 | CCCC(C(=[OH+])C1=C(O)C=CC(Br)=C1)C(C1=CC=C([N+](=O)[O-])C=C1)N1CCCC1C1=NN=NN1.O.O=C([O-])C(F)(F)F | CCCC(C(=[OH+])C1=C(O)C=CC(Br)=C1)C(C1=CC=C([N+](=O)[O-])C=C1)N1CCCC1C1=NN=NN1 |
train | pmechdb_split_0 | 0 | 10,307 | CCCCCC1=C[C:1](=[OH+:2])[C:3](=[CH:4]C=C(C)CCC=C(C)C)C(O)=C1.[Cl-].[OH2:5]|(5, 4);((4, 3), 1);((1, 2), 2) | 1 | 0 | true | CCCCCC1=C[C:1](=[OH+:2])[C:3](=[CH:4]C=C(C)CCC=C(C)C)C(O)=C1.[Cl-].[OH2:5]|(5, 4);((4, 3), 1);((1, 2), 2) | CCCCCC1=CC(=[OH+])C(=CC=C(C)CCC=C(C)C)C(O)=C1.O.[Cl-] | CCCCCC1=CC(O)=C(C([OH2+])C=C(C)CCC=C(C)C)C(O)=C1.[Cl-] | CCCCCC1=C[C:1](=[OH+:2])[C:3](=[CH:4]C=C(C)CCC=C(C)C)C(O)=C1.[OH2:5]|(5, 4);((4, 3), 1);((1, 2), 2) | CCCCCC1=CC(=[OH+])C(=CC=C(C)CCC=C(C)C)C(O)=C1.O | CCCCCC1=CC(O)=C(C([OH2+])C=C(C)CCC=C(C)C)C(O)=C1 | CCCCCC1=CC(O)=C(C([OH2+])C=C(C)CCC=C(C)C)C(O)=C1.[Cl-] | CCCCCC1=CC(O)=C(C([OH2+])C=C(C)CCC=C(C)C)C(O)=C1 |
train | pmechdb_split_0 | 0 | 10,309 | C[S+:1](C)(=O)[CH2:2]C[CH:3]=[CH:4][O-:5]|(5, 4);((4, 3), 2);((2, 1), 1) | 1 | 0 | true | C[S+:1](C)(=O)[CH2:2]C[CH:3]=[CH:4][O-:5]|(5, 4);((4, 3), 2);((2, 1), 1) | C[S+](C)(=O)CCC=C[O-] | CS(C)=O.O=CC1CC1 | C[S+:1](C)(=O)[CH2:2]C[CH:3]=[CH:4][O-:5]|(5, 4);((4, 3), 2);((2, 1), 1) | C[S+](C)(=O)CCC=C[O-] | CS(C)=O.O=CC1CC1 | CS(C)=O.O=CC1CC1 | CS(C)=O.O=CC1CC1 |
train | pmechdb_split_0 | 0 | 10,310 | C=[O+:1][H:2].C[Si](C)(C)C[CH:3]=[CH2:4]|((3, 4), 2);((2, 1), 1) | 1 | 0 | true | C=[O+:1][H:2].C[Si](C)(C)C[CH:3]=[CH2:4]|((3, 4), 2);((2, 1), 1) | C=CC[Si](C)(C)C.C=[OH+] | C=O.C[CH+]C[Si](C)(C)C | C=[O+:1][H:2].C[Si](C)(C)C[CH:3]=[CH2:4]|((3, 4), 2);((2, 1), 1) | C=CC[Si](C)(C)C.C=[OH+] | C=O.C[CH+]C[Si](C)(C)C | C=O.C[CH+]C[Si](C)(C)C | C=O.C[CH+]C[Si](C)(C)C |
train | pmechdb_split_0 | 0 | 10,311 | CC(OC(C)[C:1](C[N+](C)(C)C)=[CH:2][O-:3])[O:4][H:5]|(3, 2);((2, 1), 5);((5, 4), 4) | 1 | 0 | true | CC(OC(C)[C:1](C[N+](C)(C)C)=[CH:2][O-:3])[O:4][H:5]|(3, 2);((2, 1), 5);((5, 4), 4) | CC(O)OC(C)C(=C[O-])C[N+](C)(C)C | CC([O-])OC(C)C(C=O)C[N+](C)(C)C | CC(OC(C)[C:1](C[N+](C)(C)C)=[CH:2][O-:3])[O:4][H:5]|(3, 2);((2, 1), 5);((5, 4), 4) | CC(O)OC(C)C(=C[O-])C[N+](C)(C)C | CC([O-])OC(C)C(C=O)C[N+](C)(C)C | CC([O-])OC(C)C(C=O)C[N+](C)(C)C | CC([O-])OC(C)C(C=O)C[N+](C)(C)C |
train | pmechdb_split_0 | 0 | 10,312 | C[Si](C)(C)C=[C:1]=[CH2:2].[CH2:3]=[OH+:4]|((1, 2), 3);((3, 4), 4) | 1 | 0 | true | C[Si](C)(C)C=[C:1]=[CH2:2].[CH2:3]=[OH+:4]|((1, 2), 3);((3, 4), 4) | C=C=C[Si](C)(C)C.C=[OH+] | C[Si](C)(C)C=[C+]CCO | C[Si](C)(C)C=[C:1]=[CH2:2].[CH2:3]=[OH+:4]|((1, 2), 3);((3, 4), 4) | C=C=C[Si](C)(C)C.C=[OH+] | C[Si](C)(C)C=[C+]CCO | C[Si](C)(C)C=[C+]CCO | C[Si](C)(C)C=[C+]CCO |
train | pmechdb_split_0 | 0 | 10,313 | C[Si](C)(C)C[C:1]#[CH:2].[CH2:3]=[OH+:4]|((1, 2), 3);((3, 4), 4) | 1 | 0 | true | C[Si](C)(C)C[C:1]#[CH:2].[CH2:3]=[OH+:4]|((1, 2), 3);((3, 4), 4) | C#CC[Si](C)(C)C.C=[OH+] | C[Si](C)(C)C[C+]=CCO | C[Si](C)(C)C[C:1]#[CH:2].[CH2:3]=[OH+:4]|((1, 2), 3);((3, 4), 4) | C#CC[Si](C)(C)C.C=[OH+] | C[Si](C)(C)C[C+]=CCO | C[Si](C)(C)C[C+]=CCO | C[Si](C)(C)C[C+]=CCO |
train | pmechdb_split_0 | 0 | 10,314 | CC[N+:1](CC)=[S:2](F)[O:3][CH2:4]C.F.[F-:5]|(5, 4);((4, 3), 2);((2, 1), 1) | 1 | 0 | true | CC[N+:1](CC)=[S:2](F)[O:3][CH2:4]C.F.[F-:5]|(5, 4);((4, 3), 2);((2, 1), 1) | CCOS(F)=[N+](CC)CC.F.[F-] | CCF.CCN(CC)S(=O)F.F | CC[N+:1](CC)=[S:2](F)[O:3][CH2:4]C.[F-:5]|(5, 4);((4, 3), 2);((2, 1), 1) | CCOS(F)=[N+](CC)CC.[F-] | CCF.CCN(CC)S(=O)F | CCF.CCN(CC)S(=O)F.F | CCF.CCN(CC)S(=O)F |
train | pmechdb_split_0 | 0 | 10,315 | C1CCC2=[N:1]CCCN2CC1.C1C[CH:2]=[CH:3][C:4](=[O:5])C1.O=CC1CCCCC1|(1, 2);((2, 3), 4);((4, 5), 5) | 1 | 0 | true | C1CCC2=[N:1]CCCN2CC1.C1C[CH:2]=[CH:3][C:4](=[O:5])C1.O=CC1CCCCC1|(1, 2);((2, 3), 4);((4, 5), 5) | C1CCC2=NCCCN2CC1.O=C1C=CCCC1.O=CC1CCCCC1 | O=CC1CCCCC1.[O-]C1=CC([N+]2=C3CCCCCN3CCC2)CCC1 | C1CCC2=[N:1]CCCN2CC1.C1C[CH:2]=[CH:3][C:4](=[O:5])C1|(1, 2);((2, 3), 4);((4, 5), 5) | C1CCC2=NCCCN2CC1.O=C1C=CCCC1 | [O-]C1=CC([N+]2=C3CCCCCN3CCC2)CCC1 | O=CC1CCCCC1.[O-]C1=CC([N+]2=C3CCCCCN3CCC2)CCC1 | [O-]C1=CC([N+]2=C3CCCCCN3CCC2)CCC1 |
train | pmechdb_split_0 | 0 | 10,316 | CCC([O-])[OH+:1][K:2]|((2, 1), 1) | 1 | 0 | true | CCC([O-])[OH+:1][K:2]|((2, 1), 1) | CCC([O-])[OH+][K] | CCC([O-])O.[K+] | CCC([O-])[OH+:1][K:2]|((2, 1), 1) | CCC([O-])[OH+][K] | CCC([O-])O.[K+] | CCC([O-])O.[K+] | CCC([O-])O.[K+] |
train | pmechdb_split_0 | 0 | 10,317 | C[O+:1](C)[Na:2]|((2, 1), 1) | 1 | 0 | true | C[O+:1](C)[Na:2]|((2, 1), 1) | C[O+](C)[Na] | COC.[Na+] | C[O+:1](C)[Na:2]|((2, 1), 1) | C[O+](C)[Na] | COC.[Na+] | COC.[Na+] | COC.[Na+] |
train | pmechdb_split_0 | 0 | 10,318 | CCC[O+:1](C)[Li:2]|((2, 1), 1) | 1 | 0 | true | CCC[O+:1](C)[Li:2]|((2, 1), 1) | [Li][O+](C)CCC | CCCOC.[Li+] | CCC[O+:1](C)[Li:2]|((2, 1), 1) | [Li][O+](C)CCC | CCCOC.[Li+] | CCCOC.[Li+] | CCCOC.[Li+] |
train | pmechdb_split_0 | 0 | 10,319 | C1=NN=N[N-]1.CC1=CN(C2CC(O[PH+:1](OCCC#N)N(C(C)C)C(C)C)C(COC(C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C3)O2)C(=O)NC1=O.CC1=CN(C2CC([OH:2])C(C)O2)C(=O)NC1=O|(2, 1) | 1 | 0 | true | C1=NN=N[N-]1.CC1=CN(C2CC(O[PH+:1](OCCC#N)N(C(C)C)C(C)C)C(COC(C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C3)O2)C(=O)NC1=O.CC1=CN(C2CC([OH:2])C(C)O2)C(=O)NC1=O|(2, 1) | C1=NN=N[N-]1.CC1=CN(C2CC(O)C(C)O2)C(=O)NC1=O.CC1=CN(C2CC(O[PH+](OCCC#N)N(C(C)C)C(C)C)C(COC(C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C3)O2)C(=O)NC1=O | C1=NN=N[N-]1.CC1=CN(C2CC([OH+][PH](OCCC#N)(OC3CC(N4C=C(C)C(=O)NC4=O)OC3COC(C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C3)N(C(C)C)C(C)C)C(C)O2)C(=O)NC1=O | CC1=CN(C2CC(O[PH+:1](OCCC#N)N(C(C)C)C(C)C)C(COC(C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C3)O2)C(=O)NC1=O.CC1=CN(C2CC([OH:2])C(C)O2)C(=O)NC1=O|(2, 1) | CC1=CN(C2CC(O)C(C)O2)C(=O)NC1=O.CC1=CN(C2CC(O[PH+](OCCC#N)N(C(C)C)C(C)C)C(COC(C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C3)O2)C(=O)NC1=O | CC1=CN(C2CC([OH+][PH](OCCC#N)(OC3CC(N4C=C(C)C(=O)NC4=O)OC3COC(C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C3)N(C(C)C)C(C)C)C(C)O2)C(=O)NC1=O | C1=NN=N[N-]1.CC1=CN(C2CC([OH+][PH](OCCC#N)(OC3CC(N4C=C(C)C(=O)NC4=O)OC3COC(C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C3)N(C(C)C)C(C)C)C(C)O2)C(=O)NC1=O | CC1=CN(C2CC([OH+][PH](OCCC#N)(OC3CC(N4C=C(C)C(=O)NC4=O)OC3COC(C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C3)N(C(C)C)C(C)C)C(C)O2)C(=O)NC1=O |
train | pmechdb_split_0 | 0 | 10,320 | CC1(C)C(C(=O)O)N2C(=O)CC2[S+]1[O:1][H:2].[OH-:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | CC1(C)C(C(=O)O)N2C(=O)CC2[S+]1[O:1][H:2].[OH-:3]|(3, 2);((2, 1), 1) | CC1(C)C(C(=O)O)N2C(=O)CC2[S+]1O.[OH-] | CC1(C)C(C(=O)O)N2C(=O)CC2[S+]1[O-].O | CC1(C)C(C(=O)O)N2C(=O)CC2[S+]1[O:1][H:2].[OH-:3]|(3, 2);((2, 1), 1) | CC1(C)C(C(=O)O)N2C(=O)CC2[S+]1O.[OH-] | CC1(C)C(C(=O)O)N2C(=O)CC2[S+]1[O-].O | CC1(C)C(C(=O)O)N2C(=O)CC2[S+]1[O-].O | CC1(C)C(C(=O)O)N2C(=O)CC2[S+]1[O-].O |
train | pmechdb_split_0 | 0 | 10,321 | COC(=O)[C:1](C)([H:2])[C:3](OC)=[O:4].[H:5][Na:6]|((6, 5), 2);((2, 1), 3);((3, 4), 4) | 1 | 0 | true | COC(=O)[C:1](C)([H:2])[C:3](OC)=[O:4].[H:5][Na:6]|((6, 5), 2);((2, 1), 3);((3, 4), 4) | COC(=O)C(C)C(=O)OC.[NaH] | COC(=O)C(C)=C([O-])OC.[H][H].[Na+] | COC(=O)[C:1](C)([H:2])[C:3](OC)=[O:4].[H:5][Na:6]|((6, 5), 2);((2, 1), 3);((3, 4), 4) | COC(=O)C(C)C(=O)OC.[NaH] | COC(=O)C(C)=C([O-])OC.[H][H].[Na+] | COC(=O)C(C)=C([O-])OC.[H][H].[Na+] | COC(=O)C(C)=C([O-])OC.[H][H].[Na+] |
train | pmechdb_split_0 | 0 | 10,322 | C[C:1](C#N)(C#N)[H:2].[H:3][Na:4]|((4, 3), 2);((2, 1), 1) | 1 | 0 | true | C[C:1](C#N)(C#N)[H:2].[H:3][Na:4]|((4, 3), 2);((2, 1), 1) | CC(C#N)C#N.[NaH] | C[C-](C#N)C#N.[H][H].[Na+] | C[C:1](C#N)(C#N)[H:2].[H:3][Na:4]|((4, 3), 2);((2, 1), 1) | CC(C#N)C#N.[NaH] | C[C-](C#N)C#N.[H][H].[Na+] | C[C-](C#N)C#N.[H][H].[Na+] | C[C-](C#N)C#N.[H][H].[Na+] |
train | pmechdb_split_0 | 0 | 10,323 | N#C[CH:1]([H:2])[C:3]#[N:4].[H:5][Na:6]|((6, 5), 2);((2, 1), 3);((3, 4), 4) | 1 | 0 | true | N#C[CH:1]([H:2])[C:3]#[N:4].[H:5][Na:6]|((6, 5), 2);((2, 1), 3);((3, 4), 4) | N#CCC#N.[NaH] | N#CC=C=[N-].[H][H].[Na+] | N#C[CH:1]([H:2])[C:3]#[N:4].[H:5][Na:6]|((6, 5), 2);((2, 1), 3);((3, 4), 4) | N#CCC#N.[NaH] | N#CC=C=[N-].[H][H].[Na+] | N#CC=C=[N-].[H][H].[Na+] | N#CC=C=[N-].[H][H].[Na+] |
train | pmechdb_split_0 | 0 | 10,324 | CC1(C)CCC[CH:1]=[C:2]1C.[H:3][Br:4]|((2, 1), 3);((3, 4), 4) | 1 | 0 | true | CC1(C)CCC[CH:1]=[C:2]1C.[H:3][Br:4]|((2, 1), 3);((3, 4), 4) | Br.CC1=CCCCC1(C)C | C[C+]1CCCCC1(C)C.[Br-] | CC1(C)CCC[CH:1]=[C:2]1C.[H:3][Br:4]|((2, 1), 3);((3, 4), 4) | Br.CC1=CCCCC1(C)C | C[C+]1CCCCC1(C)C.[Br-] | C[C+]1CCCCC1(C)C.[Br-] | C[C+]1CCCCC1(C)C.[Br-] |
train | pmechdb_split_0 | 0 | 10,325 | C[N:1]1[C:2]2=[C:3](C=CC=C2)[C:4]2=[C:5]1C(CC1=CC(O)=C(O)C=C1)NCC2.[H:6][Cl:7]|(1, 2);((2, 3), 4);((4, 5), 6);((6, 7), 7) | 1 | 0 | true | C[N:1]1[C:2]2=[C:3](C=CC=C2)[C:4]2=[C:5]1C(CC1=CC(O)=C(O)C=C1)NCC2.[H:6][Cl:7]|(1, 2);((2, 3), 4);((4, 5), 6);((6, 7), 7) | CN1C2=C(CCNC2CC2=CC(O)=C(O)C=C2)C2=CC=CC=C21.Cl | C[N+]1=C2C=CC=CC2=C2CCNC(CC3=CC(O)=C(O)C=C3)C21.[Cl-] | C[N:1]1[C:2]2=[C:3](C=CC=C2)[C:4]2=[C:5]1C(CC1=CC(O)=C(O)C=C1)NCC2.[H:6][Cl:7]|(1, 2);((2, 3), 4);((4, 5), 6);((6, 7), 7) | CN1C2=C(CCNC2CC2=CC(O)=C(O)C=C2)C2=CC=CC=C21.Cl | C[N+]1=C2C=CC=CC2=C2CCNC(CC3=CC(O)=C(O)C=C3)C21.[Cl-] | C[N+]1=C2C=CC=CC2=C2CCNC(CC3=CC(O)=C(O)C=C3)C21.[Cl-] | C[N+]1=C2C=CC=CC2=C2CCNC(CC3=CC(O)=C(O)C=C3)C21.[Cl-] |
train | pmechdb_split_0 | 0 | 10,326 | COC(=O)N([P+](C)(C)C)[N:1]=C([O-])OC.[N-]=[N+]=[N:2][H:3]|(1, 3);((3, 2), 2) | 1 | 0 | true | COC(=O)N([P+](C)(C)C)[N:1]=C([O-])OC.[N-]=[N+]=[N:2][H:3]|(1, 3);((3, 2), 2) | COC(=O)N(N=C([O-])OC)[P+](C)(C)C.[N-]=[N+]=N | COC(=O)N([NH+]=C([O-])OC)[P+](C)(C)C.[N-]=[N+]=[N-] | COC(=O)N([P+](C)(C)C)[N:1]=C([O-])OC.[N-]=[N+]=[N:2][H:3]|(1, 3);((3, 2), 2) | COC(=O)N(N=C([O-])OC)[P+](C)(C)C.[N-]=[N+]=N | COC(=O)N([NH+]=C([O-])OC)[P+](C)(C)C.[N-]=[N+]=[N-] | COC(=O)N([NH+]=C([O-])OC)[P+](C)(C)C.[N-]=[N+]=[N-] | COC(=O)N([NH+]=C([O-])OC)[P+](C)(C)C.[N-]=[N+]=[N-] |
train | pmechdb_split_0 | 0 | 10,327 | CC(=O)[O:1][H:2].COP(N=[N+]=[N-])(OC)=[O:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | CC(=O)[O:1][H:2].COP(N=[N+]=[N-])(OC)=[O:3]|(3, 2);((2, 1), 1) | CC(=O)O.COP(=O)(N=[N+]=[N-])OC | CC(=O)[O-].COP(=[OH+])(N=[N+]=[N-])OC | CC(=O)[O:1][H:2].COP(N=[N+]=[N-])(OC)=[O:3]|(3, 2);((2, 1), 1) | CC(=O)O.COP(=O)(N=[N+]=[N-])OC | CC(=O)[O-].COP(=[OH+])(N=[N+]=[N-])OC | CC(=O)[O-].COP(=[OH+])(N=[N+]=[N-])OC | CC(=O)[O-].COP(=[OH+])(N=[N+]=[N-])OC |
train | pmechdb_split_0 | 0 | 10,328 | C=[O+:1][H:2].CC(O[Si-](C)(C)(C)Cl)=[NH:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | C=[O+:1][H:2].CC(O[Si-](C)(C)(C)Cl)=[NH:3]|(3, 2);((2, 1), 1) | C=[OH+].CC(=N)O[Si-](C)(C)(C)Cl | C=O.CC(=[NH2+])O[Si-](C)(C)(C)Cl | C=[O+:1][H:2].CC(O[Si-](C)(C)(C)Cl)=[NH:3]|(3, 2);((2, 1), 1) | C=[OH+].CC(=N)O[Si-](C)(C)(C)Cl | C=O.CC(=[NH2+])O[Si-](C)(C)(C)Cl | C=O.CC(=[NH2+])O[Si-](C)(C)(C)Cl | C=O.CC(=[NH2+])O[Si-](C)(C)(C)Cl |
train | pmechdb_split_0 | 0 | 10,329 | CC(O[Si-](C)(C)(C)Cl)=[NH:1].[CH2:2]=[OH+:3]|(1, 2);((2, 3), 3) | 1 | 0 | true | CC(O[Si-](C)(C)(C)Cl)=[NH:1].[CH2:2]=[OH+:3]|(1, 2);((2, 3), 3) | C=[OH+].CC(=N)O[Si-](C)(C)(C)Cl | CC(=[NH+]CO)O[Si-](C)(C)(C)Cl | CC(O[Si-](C)(C)(C)Cl)=[NH:1].[CH2:2]=[OH+:3]|(1, 2);((2, 3), 3) | C=[OH+].CC(=N)O[Si-](C)(C)(C)Cl | CC(=[NH+]CO)O[Si-](C)(C)(C)Cl | CC(=[NH+]CO)O[Si-](C)(C)(C)Cl | CC(=[NH+]CO)O[Si-](C)(C)(C)Cl |
train | pmechdb_split_0 | 0 | 10,330 | N#[N+:1][CH2:2][CH:3]1C[CH2:4]1|((4, 3), 2);((2, 1), 1) | 1 | 0 | true | N#[N+:1][CH2:2][CH:3]1C[CH2:4]1|((4, 3), 2);((2, 1), 1) | N#[N+]CC1CC1 | C=CC[CH2+].N#N | N#[N+:1][CH2:2][CH:3]1C[CH2:4]1|((4, 3), 2);((2, 1), 1) | N#[N+]CC1CC1 | C=CC[CH2+].N#N | C=CC[CH2+].N#N | C=CC[CH2+].N#N |
train | pmechdb_split_0 | 0 | 10,331 | C1CCC(CC[N+:1]23CCCC2[CH2:2]3)CC1.CCNC(=O)CCC[NH:3]CC1CCCCC1.[Cl-]|(3, 2);((2, 1), 1) | 1 | 0 | true | C1CCC(CC[N+:1]23CCCC2[CH2:2]3)CC1.CCNC(=O)CCC[NH:3]CC1CCCCC1.[Cl-]|(3, 2);((2, 1), 1) | C1CCC(CC[N+]23CCCC2C3)CC1.CCNC(=O)CCCNCC1CCCCC1.[Cl-] | CCNC(=O)CCC[NH+](CC1CCCCC1)CC1CCCN1CCC1CCCCC1.[Cl-] | C1CCC(CC[N+:1]23CCCC2[CH2:2]3)CC1.CCNC(=O)CCC[NH:3]CC1CCCCC1|(3, 2);((2, 1), 1) | C1CCC(CC[N+]23CCCC2C3)CC1.CCNC(=O)CCCNCC1CCCCC1 | CCNC(=O)CCC[NH+](CC1CCCCC1)CC1CCCN1CCC1CCCCC1 | CCNC(=O)CCC[NH+](CC1CCCCC1)CC1CCCN1CCC1CCCCC1.[Cl-] | CCNC(=O)CCC[NH+](CC1CCCCC1)CC1CCCN1CCC1CCCCC1 |
train | pmechdb_split_0 | 0 | 10,332 | CC1=CC=C(S(=O)(=O)[O-])C=C1.CC1=CC=C([S+:1]2C(C)[CH2:2]2)C=C1.CO.[NH3:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | CC1=CC=C(S(=O)(=O)[O-])C=C1.CC1=CC=C([S+:1]2C(C)[CH2:2]2)C=C1.CO.[NH3:3]|(3, 2);((2, 1), 1) | CC1=CC=C(S(=O)(=O)[O-])C=C1.CC1=CC=C([S+]2CC2C)C=C1.CO.N | CC1=CC=C(S(=O)(=O)[O-])C=C1.CC1=CC=C(SC(C)C[NH3+])C=C1.CO | CC1=CC=C([S+:1]2C(C)[CH2:2]2)C=C1.[NH3:3]|(3, 2);((2, 1), 1) | CC1=CC=C([S+]2CC2C)C=C1.N | CC1=CC=C(SC(C)C[NH3+])C=C1 | CC1=CC=C(S(=O)(=O)[O-])C=C1.CC1=CC=C(SC(C)C[NH3+])C=C1.CO | CC1=CC=C(SC(C)C[NH3+])C=C1 |
train | pmechdb_split_0 | 0 | 10,333 | CC1=CC=C(S(=O)(=O)[O-])C=C1.CCC1=CC(C)=C([S+:1]2C(C)[CH2:2]2)C(C)=C1.CO.[NH3:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | CC1=CC=C(S(=O)(=O)[O-])C=C1.CCC1=CC(C)=C([S+:1]2C(C)[CH2:2]2)C(C)=C1.CO.[NH3:3]|(3, 2);((2, 1), 1) | CC1=CC=C(S(=O)(=O)[O-])C=C1.CCC1=CC(C)=C([S+]2CC2C)C(C)=C1.CO.N | CC1=CC=C(S(=O)(=O)[O-])C=C1.CCC1=CC(C)=C(SC(C)C[NH3+])C(C)=C1.CO | CCC1=CC(C)=C([S+:1]2C(C)[CH2:2]2)C(C)=C1.[NH3:3]|(3, 2);((2, 1), 1) | CCC1=CC(C)=C([S+]2CC2C)C(C)=C1.N | CCC1=CC(C)=C(SC(C)C[NH3+])C(C)=C1 | CC1=CC=C(S(=O)(=O)[O-])C=C1.CCC1=CC(C)=C(SC(C)C[NH3+])C(C)=C1.CO | CCC1=CC(C)=C(SC(C)C[NH3+])C(C)=C1 |
train | pmechdb_split_0 | 0 | 10,334 | CC1=CC=C(S(=O)(=O)[O-])C=C1.CCC1=C(C2CCCCC2)C=C([S+:1]2C(C)[CH2:2]2)C=C1.CCCO.CC[NH:3]CC(C)C|(3, 2);((2, 1), 1) | 1 | 0 | true | CC1=CC=C(S(=O)(=O)[O-])C=C1.CCC1=C(C2CCCCC2)C=C([S+:1]2C(C)[CH2:2]2)C=C1.CCCO.CC[NH:3]CC(C)C|(3, 2);((2, 1), 1) | CC1=CC=C(S(=O)(=O)[O-])C=C1.CCC1=C(C2CCCCC2)C=C([S+]2CC2C)C=C1.CCCO.CCNCC(C)C | CC1=CC=C(S(=O)(=O)[O-])C=C1.CCC1=C(C2CCCCC2)C=C(SC(C)C[NH+](CC)CC(C)C)C=C1.CCCO | CCC1=C(C2CCCCC2)C=C([S+:1]2C(C)[CH2:2]2)C=C1.CC[NH:3]CC(C)C|(3, 2);((2, 1), 1) | CCC1=C(C2CCCCC2)C=C([S+]2CC2C)C=C1.CCNCC(C)C | CCC1=C(C2CCCCC2)C=C(SC(C)C[NH+](CC)CC(C)C)C=C1 | CC1=CC=C(S(=O)(=O)[O-])C=C1.CCC1=C(C2CCCCC2)C=C(SC(C)C[NH+](CC)CC(C)C)C=C1.CCCO | CCC1=C(C2CCCCC2)C=C(SC(C)C[NH+](CC)CC(C)C)C=C1 |
train | pmechdb_split_0 | 0 | 10,335 | CC1=CC=C(S(=O)(=O)[O:1][CH2:2]CC2C[CH:3]=[CH:4]C2C)C=C1|((4, 3), 2);((2, 1), 1) | 1 | 0 | true | CC1=CC=C(S(=O)(=O)[O:1][CH2:2]CC2C[CH:3]=[CH:4]C2C)C=C1|((4, 3), 2);((2, 1), 1) | CC1=CC=C(S(=O)(=O)OCCC2CC=CC2C)C=C1 | CC1=CC=C(S(=O)(=O)[O-])C=C1.CC1[CH+]C2CCC1C2 | CC1=CC=C(S(=O)(=O)[O:1][CH2:2]CC2C[CH:3]=[CH:4]C2C)C=C1|((4, 3), 2);((2, 1), 1) | CC1=CC=C(S(=O)(=O)OCCC2CC=CC2C)C=C1 | CC1=CC=C(S(=O)(=O)[O-])C=C1.CC1[CH+]C2CCC1C2 | CC1=CC=C(S(=O)(=O)[O-])C=C1.CC1[CH+]C2CCC1C2 | CC1=CC=C(S(=O)(=O)[O-])C=C1.CC1[CH+]C2CCC1C2 |
train | pmechdb_split_0 | 0 | 10,336 | CCC1C(C[CH2:1][O:2]S(=O)(=O)C2=CC=C(C)C=C2)C[CH:3]=[CH:4]1|((4, 3), 1);((1, 2), 2) | 1 | 0 | true | CCC1C(C[CH2:1][O:2]S(=O)(=O)C2=CC=C(C)C=C2)C[CH:3]=[CH:4]1|((4, 3), 1);((1, 2), 2) | CCC1C=CCC1CCOS(=O)(=O)C1=CC=C(C)C=C1 | CC1=CC=C(S(=O)(=O)[O-])C=C1.CCC1[CH+]C2CCC1C2 | CCC1C(C[CH2:1][O:2]S(=O)(=O)C2=CC=C(C)C=C2)C[CH:3]=[CH:4]1|((4, 3), 1);((1, 2), 2) | CCC1C=CCC1CCOS(=O)(=O)C1=CC=C(C)C=C1 | CC1=CC=C(S(=O)(=O)[O-])C=C1.CCC1[CH+]C2CCC1C2 | CC1=CC=C(S(=O)(=O)[O-])C=C1.CCC1[CH+]C2CCC1C2 | CC1=CC=C(S(=O)(=O)[O-])C=C1.CCC1[CH+]C2CCC1C2 |
train | pmechdb_split_0 | 0 | 10,337 | CCCC1C(C[CH2:1][O:2]S(=O)(=O)C2=CC=C(C)C=C2)C[CH:3]=[CH:4]1|((4, 3), 1);((1, 2), 2) | 1 | 0 | true | CCCC1C(C[CH2:1][O:2]S(=O)(=O)C2=CC=C(C)C=C2)C[CH:3]=[CH:4]1|((4, 3), 1);((1, 2), 2) | CCCC1C=CCC1CCOS(=O)(=O)C1=CC=C(C)C=C1 | CC1=CC=C(S(=O)(=O)[O-])C=C1.CCCC1[CH+]C2CCC1C2 | CCCC1C(C[CH2:1][O:2]S(=O)(=O)C2=CC=C(C)C=C2)C[CH:3]=[CH:4]1|((4, 3), 1);((1, 2), 2) | CCCC1C=CCC1CCOS(=O)(=O)C1=CC=C(C)C=C1 | CC1=CC=C(S(=O)(=O)[O-])C=C1.CCCC1[CH+]C2CCC1C2 | CC1=CC=C(S(=O)(=O)[O-])C=C1.CCCC1[CH+]C2CCC1C2 | CC1=CC=C(S(=O)(=O)[O-])C=C1.CCCC1[CH+]C2CCC1C2 |
train | pmechdb_split_0 | 0 | 10,338 | CCCCCC1C(C[CH2:1][O:2]S(=O)(=O)C2=CC=C(C)C=C2)C[CH:3]=[CH:4]1|((4, 3), 1);((1, 2), 2) | 1 | 0 | true | CCCCCC1C(C[CH2:1][O:2]S(=O)(=O)C2=CC=C(C)C=C2)C[CH:3]=[CH:4]1|((4, 3), 1);((1, 2), 2) | CCCCCC1C=CCC1CCOS(=O)(=O)C1=CC=C(C)C=C1 | CC1=CC=C(S(=O)(=O)[O-])C=C1.CCCCCC1[CH+]C2CCC1C2 | CCCCCC1C(C[CH2:1][O:2]S(=O)(=O)C2=CC=C(C)C=C2)C[CH:3]=[CH:4]1|((4, 3), 1);((1, 2), 2) | CCCCCC1C=CCC1CCOS(=O)(=O)C1=CC=C(C)C=C1 | CC1=CC=C(S(=O)(=O)[O-])C=C1.CCCCCC1[CH+]C2CCC1C2 | CC1=CC=C(S(=O)(=O)[O-])C=C1.CCCCCC1[CH+]C2CCC1C2 | CC1=CC=C(S(=O)(=O)[O-])C=C1.CCCCCC1[CH+]C2CCC1C2 |
train | pmechdb_split_0 | 0 | 10,339 | CC1=CC=C(S(=O)(=O)[O:1][CH2:2]CC2C[CH:3]=[CH:4]C2C2CCCCC2)C=C1|((4, 3), 2);((2, 1), 1) | 1 | 0 | true | CC1=CC=C(S(=O)(=O)[O:1][CH2:2]CC2C[CH:3]=[CH:4]C2C2CCCCC2)C=C1|((4, 3), 2);((2, 1), 1) | CC1=CC=C(S(=O)(=O)OCCC2CC=CC2C2CCCCC2)C=C1 | CC1=CC=C(S(=O)(=O)[O-])C=C1.[CH+]1C2CCC(C2)C1C1CCCCC1 | CC1=CC=C(S(=O)(=O)[O:1][CH2:2]CC2C[CH:3]=[CH:4]C2C2CCCCC2)C=C1|((4, 3), 2);((2, 1), 1) | CC1=CC=C(S(=O)(=O)OCCC2CC=CC2C2CCCCC2)C=C1 | CC1=CC=C(S(=O)(=O)[O-])C=C1.[CH+]1C2CCC(C2)C1C1CCCCC1 | CC1=CC=C(S(=O)(=O)[O-])C=C1.[CH+]1C2CCC(C2)C1C1CCCCC1 | CC1=CC=C(S(=O)(=O)[O-])C=C1.[CH+]1C2CCC(C2)C1C1CCCCC1 |
train | pmechdb_split_0 | 0 | 10,340 | CC1=CC=C(S(=O)(=O)[O:1][CH2:2]CC2C[CH:3]=[CH:4]C2CC(C)C)C=C1|((4, 3), 2);((2, 1), 1) | 1 | 0 | true | CC1=CC=C(S(=O)(=O)[O:1][CH2:2]CC2C[CH:3]=[CH:4]C2CC(C)C)C=C1|((4, 3), 2);((2, 1), 1) | CC1=CC=C(S(=O)(=O)OCCC2CC=CC2CC(C)C)C=C1 | CC(C)CC1[CH+]C2CCC1C2.CC1=CC=C(S(=O)(=O)[O-])C=C1 | CC1=CC=C(S(=O)(=O)[O:1][CH2:2]CC2C[CH:3]=[CH:4]C2CC(C)C)C=C1|((4, 3), 2);((2, 1), 1) | CC1=CC=C(S(=O)(=O)OCCC2CC=CC2CC(C)C)C=C1 | CC(C)CC1[CH+]C2CCC1C2.CC1=CC=C(S(=O)(=O)[O-])C=C1 | CC(C)CC1[CH+]C2CCC1C2.CC1=CC=C(S(=O)(=O)[O-])C=C1 | CC(C)CC1[CH+]C2CCC1C2.CC1=CC=C(S(=O)(=O)[O-])C=C1 |
train | pmechdb_split_0 | 0 | 10,342 | CC1=CC=C(S(=O)(=O)[O-])C=C1.O=S(=O)([O-])O.OCC(C(O)C(O)[CH:1]=[OH+:2])[OH:3].[Cl-]|(3, 1);((1, 2), 2) | 1 | 0 | true | CC1=CC=C(S(=O)(=O)[O-])C=C1.O=S(=O)([O-])O.OCC(C(O)C(O)[CH:1]=[OH+:2])[OH:3].[Cl-]|(3, 1);((1, 2), 2) | CC1=CC=C(S(=O)(=O)[O-])C=C1.O=S(=O)([O-])O.OCC(O)C(O)C(O)C=[OH+].[Cl-] | CC1=CC=C(S(=O)(=O)[O-])C=C1.O=S(=O)([O-])O.OCC1[OH+]C(O)C(O)C1O.[Cl-] | OCC(C(O)C(O)[CH:1]=[OH+:2])[OH:3]|(3, 1);((1, 2), 2) | OCC(O)C(O)C(O)C=[OH+] | OCC1[OH+]C(O)C(O)C1O | CC1=CC=C(S(=O)(=O)[O-])C=C1.O=S(=O)([O-])O.OCC1[OH+]C(O)C(O)C1O.[Cl-] | OCC1[OH+]C(O)C(O)C1O |
train | pmechdb_split_0 | 0 | 10,343 | CC(O[O:1][H:2])=[NH:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | CC(O[O:1][H:2])=[NH:3]|(3, 2);((2, 1), 1) | CC(=N)OO | CC(=[NH2+])O[O-] | CC(O[O:1][H:2])=[NH:3]|(3, 2);((2, 1), 1) | CC(=N)OO | CC(=[NH2+])O[O-] | CC(=[NH2+])O[O-] | CC(=[NH2+])O[O-] |
train | pmechdb_split_0 | 0 | 10,344 | C1=CC=C(C(O[O:1][H:2])=[NH:3])C=C1|(3, 2);((2, 1), 1) | 1 | 0 | true | C1=CC=C(C(O[O:1][H:2])=[NH:3])C=C1|(3, 2);((2, 1), 1) | N=C(OO)C1=CC=CC=C1 | [NH2+]=C(O[O-])C1=CC=CC=C1 | C1=CC=C(C(O[O:1][H:2])=[NH:3])C=C1|(3, 2);((2, 1), 1) | N=C(OO)C1=CC=CC=C1 | [NH2+]=C(O[O-])C1=CC=CC=C1 | [NH2+]=C(O[O-])C1=CC=CC=C1 | [NH2+]=C(O[O-])C1=CC=CC=C1 |
train | pmechdb_split_0 | 0 | 10,345 | C1=CC=[N:1]C=C1.C[CH:2]([S+](OC(=O)C(F)(F)F)C1=CC=CC=C1)[H:3]|(1, 3);((3, 2), 2) | 1 | 0 | true | C1=CC=[N:1]C=C1.C[CH:2]([S+](OC(=O)C(F)(F)F)C1=CC=CC=C1)[H:3]|(1, 3);((3, 2), 2) | C1=CC=NC=C1.CC[S+](OC(=O)C(F)(F)F)C1=CC=CC=C1 | C1=CC=[NH+]C=C1.C[CH-][S+](OC(=O)C(F)(F)F)C1=CC=CC=C1 | C1=CC=[N:1]C=C1.C[CH:2]([S+](OC(=O)C(F)(F)F)C1=CC=CC=C1)[H:3]|(1, 3);((3, 2), 2) | C1=CC=NC=C1.CC[S+](OC(=O)C(F)(F)F)C1=CC=CC=C1 | C1=CC=[NH+]C=C1.C[CH-][S+](OC(=O)C(F)(F)F)C1=CC=CC=C1 | C1=CC=[NH+]C=C1.C[CH-][S+](OC(=O)C(F)(F)F)C1=CC=CC=C1 | C1=CC=[NH+]C=C1.C[CH-][S+](OC(=O)C(F)(F)F)C1=CC=CC=C1 |
train | pmechdb_split_0 | 0 | 10,346 | CC=N[O:1][H:2].[H:3][AlH3-:4].[Li+]|((4, 3), 2);((2, 1), 1) | 1 | 0 | true | CC=N[O:1][H:2].[H:3][AlH3-:4].[Li+]|((4, 3), 2);((2, 1), 1) | CC=NO.[AlH4-].[Li+] | CC=N[O-].[AlH3].[H][H].[Li+] | CC=N[O:1][H:2].[H:3][AlH3-:4]|((4, 3), 2);((2, 1), 1) | CC=NO.[AlH4-] | CC=N[O-].[AlH3].[H][H] | CC=N[O-].[AlH3].[H][H].[Li+] | CC=N[O-].[AlH3].[H][H] |
train | pmechdb_split_0 | 0 | 10,347 | CO[N:1]=[CH:2]C.[H:3][AlH3-:4].[Li+]|((4, 3), 2);((2, 1), 1) | 1 | 0 | true | CO[N:1]=[CH:2]C.[H:3][AlH3-:4].[Li+]|((4, 3), 2);((2, 1), 1) | CC=NOC.[AlH4-].[Li+] | CC[N-]OC.[AlH3].[Li+] | CO[N:1]=[CH:2]C.[H:3][AlH3-:4]|((4, 3), 2);((2, 1), 1) | CC=NOC.[AlH4-] | CC[N-]OC.[AlH3] | CC[N-]OC.[AlH3].[Li+] | CC[N-]OC.[AlH3] |
train | pmechdb_split_0 | 0 | 10,357 | CC(C)[CH2][Al-:1]([CH2]C(C)C)([H:2])[O+:3]=[C:4](C1=CC=CC=C1)[CH:5]=[CH:6]C1=CC=CC=C1|((1, 2), 6);((6, 5), 4);((4, 3), 3) | 1 | 0 | true | CC(C)[CH2][Al-:1]([CH2]C(C)C)([H:2])[O+:3]=[C:4](C1=CC=CC=C1)[CH:5]=[CH:6]C1=CC=CC=C1|((1, 2), 6);((6, 5), 4);((4, 3), 3) | CC(C)[CH2][AlH-]([CH2]C(C)C)[O+]=C(C=CC1=CC=CC=C1)C1=CC=CC=C1 | CC(C)[CH2][Al]([CH2]C(C)C)[O]C(=CCC1=CC=CC=C1)C1=CC=CC=C1 | CC(C)[CH2][Al-:1]([CH2]C(C)C)([H:2])[O+:3]=[C:4](C1=CC=CC=C1)[CH:5]=[CH:6]C1=CC=CC=C1|((1, 2), 6);((6, 5), 4);((4, 3), 3) | CC(C)[CH2][AlH-]([CH2]C(C)C)[O+]=C(C=CC1=CC=CC=C1)C1=CC=CC=C1 | CC(C)[CH2][Al]([CH2]C(C)C)[O]C(=CCC1=CC=CC=C1)C1=CC=CC=C1 | CC(C)[CH2][Al]([CH2]C(C)C)[O]C(=CCC1=CC=CC=C1)C1=CC=CC=C1 | CC(C)[CH2][Al]([CH2]C(C)C)[O]C(=CCC1=CC=CC=C1)C1=CC=CC=C1 |
train | pmechdb_split_0 | 0 | 10,358 | C1=CC=C([P:1](C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC1(C)C(=O)C2CCCC3=C(C=CC=C3)C2(O)[O:2][O:3]1|(1, 3);((3, 2), 2) | 1 | 0 | true | C1=CC=C([P:1](C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC1(C)C(=O)C2CCCC3=C(C=CC=C3)C2(O)[O:2][O:3]1|(1, 3);((3, 2), 2) | C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC1(C)OOC2(O)C3=C(C=CC=C3)CCCC2C1=O | CC(C)(O[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)C1CCCC2=C(C=CC=C2)C1([O-])O | C1=CC=C([P:1](C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC1(C)C(=O)C2CCCC3=C(C=CC=C3)C2(O)[O:2][O:3]1|(1, 3);((3, 2), 2) | C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC1(C)OOC2(O)C3=C(C=CC=C3)CCCC2C1=O | CC(C)(O[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)C1CCCC2=C(C=CC=C2)C1([O-])O | CC(C)(O[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)C1CCCC2=C(C=CC=C2)C1([O-])O | CC(C)(O[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)C1CCCC2=C(C=CC=C2)C1([O-])O |
train | pmechdb_split_0 | 0 | 10,359 | CC(C)(C(=O)C1CCCC2=C(C=CC=C2)C1(O[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[O:1][H:2])[O-:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | CC(C)(C(=O)C1CCCC2=C(C=CC=C2)C1(O[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[O:1][H:2])[O-:3]|(3, 2);((2, 1), 1) | CC(C)([O-])C(=O)C1CCCC2=CC=CC=C2C1(O)O[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | CC(C)(O)C(=O)C1CCCC2=C(C=CC=C2)C1([O-])O[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | CC(C)(C(=O)C1CCCC2=C(C=CC=C2)C1(O[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[O:1][H:2])[O-:3]|(3, 2);((2, 1), 1) | CC(C)([O-])C(=O)C1CCCC2=CC=CC=C2C1(O)O[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | CC(C)(O)C(=O)C1CCCC2=C(C=CC=C2)C1([O-])O[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | CC(C)(O)C(=O)C1CCCC2=C(C=CC=C2)C1([O-])O[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | CC(C)(O)C(=O)C1CCCC2=C(C=CC=C2)C1([O-])O[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 |
train | pmechdb_split_0 | 0 | 10,360 | CC(=O)[O][Sn-:1]([CH3])([CH3])([CH3])[CH:2]1CC(C)CC[CH+:3]1|((1, 2), 3) | 1 | 0 | true | CC(=O)[O][Sn-:1]([CH3])([CH3])([CH3])[CH:2]1CC(C)CC[CH+:3]1|((1, 2), 3) | CC(=O)[O][Sn-]([CH3])([CH3])([CH3])[CH]1[CH+]CCC(C)C1 | CC(=O)[O][Sn]([CH3])([CH3])[CH3].CC1CC=CCC1 | CC(=O)[O][Sn-:1]([CH3])([CH3])([CH3])[CH:2]1CC(C)CC[CH+:3]1|((1, 2), 3) | CC(=O)[O][Sn-]([CH3])([CH3])([CH3])[CH]1[CH+]CCC(C)C1 | CC(=O)[O][Sn]([CH3])([CH3])[CH3].CC1CC=CCC1 | CC(=O)[O][Sn]([CH3])([CH3])[CH3].CC1CC=CCC1 | CC(=O)[O][Sn]([CH3])([CH3])[CH3].CC1CC=CCC1 |
train | pmechdb_split_0 | 0 | 10,361 | CCC1C[CH:1]2C(CC1CCC1=CC=CC=C1)[S+:2]2C.CSC.F[B-](F)(F)F.[NH3:3]|(3, 1);((1, 2), 2) | 1 | 0 | true | CCC1C[CH:1]2C(CC1CCC1=CC=CC=C1)[S+:2]2C.CSC.F[B-](F)(F)F.[NH3:3]|(3, 1);((1, 2), 2) | CCC1CC2C(CC1CCC1=CC=CC=C1)[S+]2C.CSC.F[B-](F)(F)F.N | CCC1CC([NH3+])C(SC)CC1CCC1=CC=CC=C1.CSC.F[B-](F)(F)F | CCC1C[CH:1]2C(CC1CCC1=CC=CC=C1)[S+:2]2C.[NH3:3]|(3, 1);((1, 2), 2) | CCC1CC2C(CC1CCC1=CC=CC=C1)[S+]2C.N | CCC1CC([NH3+])C(SC)CC1CCC1=CC=CC=C1 | CCC1CC([NH3+])C(SC)CC1CCC1=CC=CC=C1.CSC.F[B-](F)(F)F | CCC1CC([NH3+])C(SC)CC1CCC1=CC=CC=C1 |
train | pmechdb_split_0 | 0 | 10,362 | CC1=CC=C(C(O[Si](C)(C)C)(C([P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[Si:1](C)(C)C)[O-:2])C=C1|(2, 1) | 1 | 0 | true | CC1=CC=C(C(O[Si](C)(C)C)(C([P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[Si:1](C)(C)C)[O-:2])C=C1|(2, 1) | CC1=CC=C(C([O-])(O[Si](C)(C)C)C([Si](C)(C)C)[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1 | CC1=CC=C(C2(O[Si](C)(C)C)O[Si-](C)(C)(C)C2[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1 | CC1=CC=C(C(O[Si](C)(C)C)(C([P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[Si:1](C)(C)C)[O-:2])C=C1|(2, 1) | CC1=CC=C(C([O-])(O[Si](C)(C)C)C([Si](C)(C)C)[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1 | CC1=CC=C(C2(O[Si](C)(C)C)O[Si-](C)(C)(C)C2[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1 | CC1=CC=C(C2(O[Si](C)(C)C)O[Si-](C)(C)(C)C2[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1 | CC1=CC=C(C2(O[Si](C)(C)C)O[Si-](C)(C)(C)C2[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1 |
train | pmechdb_split_0 | 0 | 10,363 | CCCCBr.[Li+:1].[Li][O]C1C2=C(C=CC=C2)C([C-:2]2SCCCS2)C1(C)C|(2, 1) | 1 | 0 | true | CCCCBr.[Li+:1].[Li][O]C1C2=C(C=CC=C2)C([C-:2]2SCCCS2)C1(C)C|(2, 1) | CCCCBr.[Li+].[Li][O]C1C2=C(C=CC=C2)C([C-]2SCCCS2)C1(C)C | CCCCBr.[Li][O]C1C2=C(C=CC=C2)C([C]2([Li])SCCCS2)C1(C)C | [Li+:1].[Li][O]C1C2=C(C=CC=C2)C([C-:2]2SCCCS2)C1(C)C|(2, 1) | [Li+].[Li][O]C1C2=C(C=CC=C2)C([C-]2SCCCS2)C1(C)C | [Li][O]C1C2=C(C=CC=C2)C([C]2([Li])SCCCS2)C1(C)C | CCCCBr.[Li][O]C1C2=C(C=CC=C2)C([C]2([Li])SCCCS2)C1(C)C | [Li][O]C1C2=C(C=CC=C2)C([C]2([Li])SCCCS2)C1(C)C |
train | pmechdb_split_0 | 0 | 10,364 | C1CCC2=[NH+]CCCN2CC1.CC(=O)NC1=CC=C(S([NH-])(=O)=O)C=C1.O=C1C(OC(=O)[C:1](C2=CC=CC=C2)=[N+:2]=[N-:3])C2=C(C=CC=C2)N1CC1=CC=CC=C1|(3, 2);((2, 1), 1) | 1 | 0 | true | C1CCC2=[NH+]CCCN2CC1.CC(=O)NC1=CC=C(S([NH-])(=O)=O)C=C1.O=C1C(OC(=O)[C:1](C2=CC=CC=C2)=[N+:2]=[N-:3])C2=C(C=CC=C2)N1CC1=CC=CC=C1|(3, 2);((2, 1), 1) | C1CCC2=[NH+]CCCN2CC1.CC(=O)NC1=CC=C(S([NH-])(=O)=O)C=C1.[N-]=[N+]=C(C(=O)OC1C(=O)N(CC2=CC=CC=C2)C2=C1C=CC=C2)C1=CC=CC=C1 | C1CCC2=[NH+]CCCN2CC1.CC(=O)NC1=CC=C(S([NH-])(=O)=O)C=C1.N#[N+][C-](C(=O)OC1C(=O)N(CC2=CC=CC=C2)C2=C1C=CC=C2)C1=CC=CC=C1 | O=C1C(OC(=O)[C:1](C2=CC=CC=C2)=[N+:2]=[N-:3])C2=C(C=CC=C2)N1CC1=CC=CC=C1|(3, 2);((2, 1), 1) | [N-]=[N+]=C(C(=O)OC1C(=O)N(CC2=CC=CC=C2)C2=C1C=CC=C2)C1=CC=CC=C1 | N#[N+][C-](C(=O)OC1C(=O)N(CC2=CC=CC=C2)C2=C1C=CC=C2)C1=CC=CC=C1 | C1CCC2=[NH+]CCCN2CC1.CC(=O)NC1=CC=C(S([NH-])(=O)=O)C=C1.N#[N+][C-](C(=O)OC1C(=O)N(CC2=CC=CC=C2)C2=C1C=CC=C2)C1=CC=CC=C1 | N#[N+][C-](C(=O)OC1C(=O)N(CC2=CC=CC=C2)C2=C1C=CC=C2)C1=CC=CC=C1 |
train | pmechdb_split_0 | 0 | 10,365 | C=CCC(C1=CC=C(OS(=O)(=O)C2=CC=C(C)C=C2)C=C1)[O:1][CH:2](CCC1=CC=C(OCC2=CC=CC=C2)C=C1)[O:3][C:4](C)=[O+:5][Sn-]([Br])([Br])([Br])[Br]|(1, 2);((2, 3), 4);((4, 5), 5) | 1 | 0 | true | C=CCC(C1=CC=C(OS(=O)(=O)C2=CC=C(C)C=C2)C=C1)[O:1][CH:2](CCC1=CC=C(OCC2=CC=CC=C2)C=C1)[O:3][C:4](C)=[O+:5][Sn-]([Br])([Br])([Br])[Br]|(1, 2);((2, 3), 4);((4, 5), 5) | C=CCC(OC(CCC1=CC=C(OCC2=CC=CC=C2)C=C1)OC(C)=[O+][Sn-]([Br])([Br])([Br])[Br])C1=CC=C(OS(=O)(=O)C2=CC=C(C)C=C2)C=C1 | C=CCC([O+]=CCCC1=CC=C(OCC2=CC=CC=C2)C=C1)C1=CC=C(OS(=O)(=O)C2=CC=C(C)C=C2)C=C1.CC(=O)[O][Sn-]([Br])([Br])([Br])[Br] | C=CCC(C1=CC=C(OS(=O)(=O)C2=CC=C(C)C=C2)C=C1)[O:1][CH:2](CCC1=CC=C(OCC2=CC=CC=C2)C=C1)[O:3][C:4](C)=[O+:5][Sn-]([Br])([Br])([Br])[Br]|(1, 2);((2, 3), 4);((4, 5), 5) | C=CCC(OC(CCC1=CC=C(OCC2=CC=CC=C2)C=C1)OC(C)=[O+][Sn-]([Br])([Br])([Br])[Br])C1=CC=C(OS(=O)(=O)C2=CC=C(C)C=C2)C=C1 | C=CCC([O+]=CCCC1=CC=C(OCC2=CC=CC=C2)C=C1)C1=CC=C(OS(=O)(=O)C2=CC=C(C)C=C2)C=C1.CC(=O)[O][Sn-]([Br])([Br])([Br])[Br] | C=CCC([O+]=CCCC1=CC=C(OCC2=CC=CC=C2)C=C1)C1=CC=C(OS(=O)(=O)C2=CC=C(C)C=C2)C=C1.CC(=O)[O][Sn-]([Br])([Br])([Br])[Br] | C=CCC([O+]=CCCC1=CC=C(OCC2=CC=CC=C2)C=C1)C1=CC=C(OS(=O)(=O)C2=CC=C(C)C=C2)C=C1.CC(=O)[O][Sn-]([Br])([Br])([Br])[Br] |
train | pmechdb_split_0 | 0 | 10,366 | CC(=O)[O][Sn-:1]([Br])([Br])([Br])[Br+:2]C1CC(CCC2=CC=C(OCC3=CC=CC=C3)C=C2)OC(C2=CC=C(OS(=O)(=O)C3=CC=C(C)C=C3)C=C2)C1|((1, 2), 2) | 1 | 0 | true | CC(=O)[O][Sn-:1]([Br])([Br])([Br])[Br+:2]C1CC(CCC2=CC=C(OCC3=CC=CC=C3)C=C2)OC(C2=CC=C(OS(=O)(=O)C3=CC=C(C)C=C3)C=C2)C1|((1, 2), 2) | CC(=O)[O][Sn-]([Br])([Br])([Br])[Br+]C1CC(CCC2=CC=C(OCC3=CC=CC=C3)C=C2)OC(C2=CC=C(OS(=O)(=O)C3=CC=C(C)C=C3)C=C2)C1 | CC(=O)[O][Sn]([Br])([Br])[Br].CC1=CC=C(S(=O)(=O)OC2=CC=C(C3CC(Br)CC(CCC4=CC=C(OCC5=CC=CC=C5)C=C4)O3)C=C2)C=C1 | CC(=O)[O][Sn-:1]([Br])([Br])([Br])[Br+:2]C1CC(CCC2=CC=C(OCC3=CC=CC=C3)C=C2)OC(C2=CC=C(OS(=O)(=O)C3=CC=C(C)C=C3)C=C2)C1|((1, 2), 2) | CC(=O)[O][Sn-]([Br])([Br])([Br])[Br+]C1CC(CCC2=CC=C(OCC3=CC=CC=C3)C=C2)OC(C2=CC=C(OS(=O)(=O)C3=CC=C(C)C=C3)C=C2)C1 | CC(=O)[O][Sn]([Br])([Br])[Br].CC1=CC=C(S(=O)(=O)OC2=CC=C(C3CC(Br)CC(CCC4=CC=C(OCC5=CC=CC=C5)C=C4)O3)C=C2)C=C1 | CC(=O)[O][Sn]([Br])([Br])[Br].CC1=CC=C(S(=O)(=O)OC2=CC=C(C3CC(Br)CC(CCC4=CC=C(OCC5=CC=CC=C5)C=C4)O3)C=C2)C=C1 | CC(=O)[O][Sn]([Br])([Br])[Br].CC1=CC=C(S(=O)(=O)OC2=CC=C(C3CC(Br)CC(CCC4=CC=C(OCC5=CC=CC=C5)C=C4)O3)C=C2)C=C1 |
train | pmechdb_split_0 | 0 | 10,367 | CC[Si](CC)(CC)OC1(C2=CC3CCCC3C2)CCCC1C[CH:1]([O:2]C)[O+:3](C)[Sn-]([Cl])([Cl])([Cl])[Cl]|(2, 1);((1, 3), 3) | 1 | 0 | true | CC[Si](CC)(CC)OC1(C2=CC3CCCC3C2)CCCC1C[CH:1]([O:2]C)[O+:3](C)[Sn-]([Cl])([Cl])([Cl])[Cl]|(2, 1);((1, 3), 3) | CC[Si](CC)(CC)OC1(C2=CC3CCCC3C2)CCCC1CC(OC)[O+](C)[Sn-]([Cl])([Cl])([Cl])[Cl] | CC[Si](CC)(CC)OC1(C2=CC3CCCC3C2)CCCC1CC=[O+]C.C[O][Sn-]([Cl])([Cl])([Cl])[Cl] | CC[Si](CC)(CC)OC1(C2=CC3CCCC3C2)CCCC1C[CH:1]([O:2]C)[O+:3](C)[Sn-]([Cl])([Cl])([Cl])[Cl]|(2, 1);((1, 3), 3) | CC[Si](CC)(CC)OC1(C2=CC3CCCC3C2)CCCC1CC(OC)[O+](C)[Sn-]([Cl])([Cl])([Cl])[Cl] | CC[Si](CC)(CC)OC1(C2=CC3CCCC3C2)CCCC1CC=[O+]C.C[O][Sn-]([Cl])([Cl])([Cl])[Cl] | CC[Si](CC)(CC)OC1(C2=CC3CCCC3C2)CCCC1CC=[O+]C.C[O][Sn-]([Cl])([Cl])([Cl])[Cl] | CC[Si](CC)(CC)OC1(C2=CC3CCCC3C2)CCCC1CC=[O+]C.C[O][Sn-]([Cl])([Cl])([Cl])[Cl] |
train | pmechdb_split_0 | 0 | 10,368 | CC[Si-:1](CC)(CC)([O+](C)[Sn-]([Cl])([Cl])([Cl])[Cl])[O+:2]=C1CCCC2CC(OC)C3C4CCCC4CC123|((1, 2), 2) | 1 | 0 | true | CC[Si-:1](CC)(CC)([O+](C)[Sn-]([Cl])([Cl])([Cl])[Cl])[O+:2]=C1CCCC2CC(OC)C3C4CCCC4CC123|((1, 2), 2) | CC[Si-](CC)(CC)([O+]=C1CCCC2CC(OC)C3C4CCCC4CC123)[O+](C)[Sn-]([Cl])([Cl])([Cl])[Cl] | CC[Si](CC)(CC)[O+](C)[Sn-]([Cl])([Cl])([Cl])[Cl].COC1CC2CCCC(=O)C23CC2CCCC2C13 | CC[Si-:1](CC)(CC)([O+](C)[Sn-]([Cl])([Cl])([Cl])[Cl])[O+:2]=C1CCCC2CC(OC)C3C4CCCC4CC123|((1, 2), 2) | CC[Si-](CC)(CC)([O+]=C1CCCC2CC(OC)C3C4CCCC4CC123)[O+](C)[Sn-]([Cl])([Cl])([Cl])[Cl] | CC[Si](CC)(CC)[O+](C)[Sn-]([Cl])([Cl])([Cl])[Cl].COC1CC2CCCC(=O)C23CC2CCCC2C13 | CC[Si](CC)(CC)[O+](C)[Sn-]([Cl])([Cl])([Cl])[Cl].COC1CC2CCCC(=O)C23CC2CCCC2C13 | CC[Si](CC)(CC)[O+](C)[Sn-]([Cl])([Cl])([Cl])[Cl].COC1CC2CCCC(=O)C23CC2CCCC2C13 |
train | pmechdb_split_0 | 0 | 10,369 | CC1=C([O:1][H:2])C=C(C(C)C)C=C1.Cl[C]Cl.[Cl-].[Na][OH:3].[OH2+][Na]|(3, 2);((2, 1), 1) | 1 | 0 | true | CC1=C([O:1][H:2])C=C(C(C)C)C=C1.Cl[C]Cl.[Cl-].[Na][OH:3].[OH2+][Na]|(3, 2);((2, 1), 1) | CC1=C(O)C=C(C(C)C)C=C1.Cl[C]Cl.[Cl-].[OH2+][Na].[OH][Na] | CC1=C([O-])C=C(C(C)C)C=C1.Cl[C]Cl.[Cl-].[OH2+][Na].[OH2+][Na] | CC1=C([O:1][H:2])C=C(C(C)C)C=C1.[Na][OH:3]|(3, 2);((2, 1), 1) | CC1=C(O)C=C(C(C)C)C=C1.[OH][Na] | CC1=C([O-])C=C(C(C)C)C=C1.[OH2+][Na] | CC1=C([O-])C=C(C(C)C)C=C1.Cl[C]Cl.[Cl-].[OH2+][Na].[OH2+][Na] | CC1=C([O-])C=C(C(C)C)C=C1.[OH2+][Na] |
train | pmechdb_split_0 | 0 | 10,370 | CCO.Cl[C:1]Cl.NC1=N[C:2]([NH2:3])=[CH:4]C=C1.O.[Na+]|(3, 2);((2, 4), 1) | 1 | 0 | true | CCO.Cl[C:1]Cl.NC1=N[C:2]([NH2:3])=[CH:4]C=C1.O.[Na+]|(3, 2);((2, 4), 1) | CCO.Cl[C]Cl.NC1=CC=CC(N)=N1.O.[Na+] | CCO.NC1=NC(=[NH2+])C([C-](Cl)Cl)C=C1.O.[Na+] | Cl[C:1]Cl.NC1=N[C:2]([NH2:3])=[CH:4]C=C1|(3, 2);((2, 4), 1) | Cl[C]Cl.NC1=CC=CC(N)=N1 | NC1=NC(=[NH2+])C([C-](Cl)Cl)C=C1 | CCO.NC1=NC(=[NH2+])C([C-](Cl)Cl)C=C1.O.[Na+] | NC1=NC(=[NH2+])C([C-](Cl)Cl)C=C1 |
train | pmechdb_split_0 | 0 | 10,371 | ClC1=C(Cl)C([O:1][H:2])=CC=C1.Cl[C]Cl.O.[Na][OH:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | ClC1=C(Cl)C([O:1][H:2])=CC=C1.Cl[C]Cl.O.[Na][OH:3]|(3, 2);((2, 1), 1) | Cl[C]Cl.O.OC1=CC=CC(Cl)=C1Cl.[OH][Na] | Cl[C]Cl.O.[O-]C1=CC=CC(Cl)=C1Cl.[OH2+][Na] | ClC1=C(Cl)C([O:1][H:2])=CC=C1.[Na][OH:3]|(3, 2);((2, 1), 1) | OC1=CC=CC(Cl)=C1Cl.[OH][Na] | [O-]C1=CC=CC(Cl)=C1Cl.[OH2+][Na] | Cl[C]Cl.O.[O-]C1=CC=CC(Cl)=C1Cl.[OH2+][Na] | [O-]C1=CC=CC(Cl)=C1Cl.[OH2+][Na] |
train | pmechdb_split_0 | 0 | 10,373 | CCC[CH2][Sn-:1]([CH2]CCC)([CH2]CCC)([O]C(C)C)[CH2:2][CH+:3]CC([O][Ti]([O]C(C)C)([O]C(C)C)[O]C(C)C)C(C)=CC1=CSC(C)=N1|((1, 2), 3) | 1 | 0 | true | CCC[CH2][Sn-:1]([CH2]CCC)([CH2]CCC)([O]C(C)C)[CH2:2][CH+:3]CC([O][Ti]([O]C(C)C)([O]C(C)C)[O]C(C)C)C(C)=CC1=CSC(C)=N1|((1, 2), 3) | CCC[CH2][Sn-]([CH2][CH+]CC([O][Ti]([O]C(C)C)([O]C(C)C)[O]C(C)C)C(C)=CC1=CSC(C)=N1)([CH2]CCC)([CH2]CCC)[O]C(C)C | C=CCC([O][Ti]([O]C(C)C)([O]C(C)C)[O]C(C)C)C(C)=CC1=CSC(C)=N1.CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[O]C(C)C | CCC[CH2][Sn-:1]([CH2]CCC)([CH2]CCC)([O]C(C)C)[CH2:2][CH+:3]CC([O][Ti]([O]C(C)C)([O]C(C)C)[O]C(C)C)C(C)=CC1=CSC(C)=N1|((1, 2), 3) | CCC[CH2][Sn-]([CH2][CH+]CC([O][Ti]([O]C(C)C)([O]C(C)C)[O]C(C)C)C(C)=CC1=CSC(C)=N1)([CH2]CCC)([CH2]CCC)[O]C(C)C | C=CCC([O][Ti]([O]C(C)C)([O]C(C)C)[O]C(C)C)C(C)=CC1=CSC(C)=N1.CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[O]C(C)C | C=CCC([O][Ti]([O]C(C)C)([O]C(C)C)[O]C(C)C)C(C)=CC1=CSC(C)=N1.CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[O]C(C)C | C=CCC([O][Ti]([O]C(C)C)([O]C(C)C)[O]C(C)C)C(C)=CC1=CSC(C)=N1.CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[O]C(C)C |
train | pmechdb_split_0 | 0 | 10,374 | C1=CC=C(C[NH+:1]=[C:2]2CCCCCC[CH:3]2[H:4])C=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.[OH2:5]|(5, 4);((4, 3), 2);((2, 1), 1) | 1 | 0 | true | C1=CC=C(C[NH+:1]=[C:2]2CCCCCC[CH:3]2[H:4])C=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.[OH2:5]|(5, 4);((4, 3), 2);((2, 1), 1) | C1=CC=C(C[NH+]=C2CCCCCCC2)C=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.O | C1=C(NCC2=CC=CC=C2)CCCCCC1.CC1=CC=C(S(=O)(=O)[O-])C=C1.[OH3+] | C1=CC=C(C[NH+:1]=[C:2]2CCCCCC[CH:3]2[H:4])C=C1.[OH2:5]|(5, 4);((4, 3), 2);((2, 1), 1) | C1=CC=C(C[NH+]=C2CCCCCCC2)C=C1.O | C1=C(NCC2=CC=CC=C2)CCCCCC1.[OH3+] | C1=C(NCC2=CC=CC=C2)CCCCCC1.CC1=CC=C(S(=O)(=O)[O-])C=C1.[OH3+] | C1=C(NCC2=CC=CC=C2)CCCCCC1.[OH3+] |
train | pmechdb_split_0 | 0 | 10,375 | C1=CC=C([NH+:1]=[C:2]2CCCC[CH:3]2[H:4])C=C1.CC(=O)[O-:5].O|(5, 4);((4, 3), 2);((2, 1), 1) | 1 | 0 | true | C1=CC=C([NH+:1]=[C:2]2CCCC[CH:3]2[H:4])C=C1.CC(=O)[O-:5].O|(5, 4);((4, 3), 2);((2, 1), 1) | C1=CC=C([NH+]=C2CCCCC2)C=C1.CC(=O)[O-].O | C1=C(NC2=CC=CC=C2)CCCC1.CC(=O)O.O | C1=CC=C([NH+:1]=[C:2]2CCCC[CH:3]2[H:4])C=C1.CC(=O)[O-:5]|(5, 4);((4, 3), 2);((2, 1), 1) | C1=CC=C([NH+]=C2CCCCC2)C=C1.CC(=O)[O-] | C1=C(NC2=CC=CC=C2)CCCC1.CC(=O)O | C1=C(NC2=CC=CC=C2)CCCC1.CC(=O)O.O | C1=C(NC2=CC=CC=C2)CCCC1.CC(=O)O |
train | pmechdb_split_0 | 0 | 10,376 | CC(=O)[O-:1].O.OC1=C([C:2]([CH2:3][H:4])=[NH+:5]NC2=NC3=C(C=CC=N3)C=C2C2=CC=CC=C2)C2=C(C=CC=C2)C=C1|(1, 4);((4, 3), 2);((2, 5), 5) | 1 | 0 | true | CC(=O)[O-:1].O.OC1=C([C:2]([CH2:3][H:4])=[NH+:5]NC2=NC3=C(C=CC=N3)C=C2C2=CC=CC=C2)C2=C(C=CC=C2)C=C1|(1, 4);((4, 3), 2);((2, 5), 5) | CC(=O)[O-].CC(=[NH+]NC1=NC2=C(C=CC=N2)C=C1C1=CC=CC=C1)C1=C(O)C=CC2=C1C=CC=C2.O | C=C(NNC1=NC2=C(C=CC=N2)C=C1C1=CC=CC=C1)C1=C(O)C=CC2=C1C=CC=C2.CC(=O)O.O | CC(=O)[O-:1].OC1=C([C:2]([CH2:3][H:4])=[NH+:5]NC2=NC3=C(C=CC=N3)C=C2C2=CC=CC=C2)C2=C(C=CC=C2)C=C1|(1, 4);((4, 3), 2);((2, 5), 5) | CC(=O)[O-].CC(=[NH+]NC1=NC2=C(C=CC=N2)C=C1C1=CC=CC=C1)C1=C(O)C=CC2=C1C=CC=C2 | C=C(NNC1=NC2=C(C=CC=N2)C=C1C1=CC=CC=C1)C1=C(O)C=CC2=C1C=CC=C2.CC(=O)O | C=C(NNC1=NC2=C(C=CC=N2)C=C1C1=CC=CC=C1)C1=C(O)C=CC2=C1C=CC=C2.CC(=O)O.O | C=C(NNC1=NC2=C(C=CC=N2)C=C1C1=CC=CC=C1)C1=C(O)C=CC2=C1C=CC=C2.CC(=O)O |
train | pmechdb_split_0 | 0 | 10,377 | C1=CC=[N:1]C=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.CCCC[NH+:2]=[C:3]1C2=CN=CC(Br)=C2CC[CH:4]1[H:5].O|(1, 5);((5, 4), 3);((3, 2), 2) | 1 | 0 | true | C1=CC=[N:1]C=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.CCCC[NH+:2]=[C:3]1C2=CN=CC(Br)=C2CC[CH:4]1[H:5].O|(1, 5);((5, 4), 3);((3, 2), 2) | C1=CC=NC=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.CCCC[NH+]=C1CCCC2=C(Br)C=NC=C12.O | C1=CC=[NH+]C=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.CCCCNC1=CCCC2=C(Br)C=NC=C12.O | C1=CC=[N:1]C=C1.CCCC[NH+:2]=[C:3]1C2=CN=CC(Br)=C2CC[CH:4]1[H:5]|(1, 5);((5, 4), 3);((3, 2), 2) | C1=CC=NC=C1.CCCC[NH+]=C1CCCC2=C(Br)C=NC=C12 | C1=CC=[NH+]C=C1.CCCCNC1=CCCC2=C(Br)C=NC=C12 | C1=CC=[NH+]C=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.CCCCNC1=CCCC2=C(Br)C=NC=C12.O | C1=CC=[NH+]C=C1.CCCCNC1=CCCC2=C(Br)C=NC=C12 |
train | pmechdb_split_0 | 0 | 10,378 | C1=CC=[N:1]C=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.CCOC(=O)C12CCC(C1(C)C)[CH:2]([H:3])[C:4]2=[NH+:5]CC1=CC=CC=C1.O|(1, 3);((3, 2), 4);((4, 5), 5) | 1 | 0 | true | C1=CC=[N:1]C=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.CCOC(=O)C12CCC(C1(C)C)[CH:2]([H:3])[C:4]2=[NH+:5]CC1=CC=CC=C1.O|(1, 3);((3, 2), 4);((4, 5), 5) | C1=CC=NC=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.CCOC(=O)C12CCC(CC1=[NH+]CC1=CC=CC=C1)C2(C)C.O | C1=CC=[NH+]C=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.CCOC(=O)C12CCC(C=C1NCC1=CC=CC=C1)C2(C)C.O | C1=CC=[N:1]C=C1.CCOC(=O)C12CCC(C1(C)C)[CH:2]([H:3])[C:4]2=[NH+:5]CC1=CC=CC=C1|(1, 3);((3, 2), 4);((4, 5), 5) | C1=CC=NC=C1.CCOC(=O)C12CCC(CC1=[NH+]CC1=CC=CC=C1)C2(C)C | C1=CC=[NH+]C=C1.CCOC(=O)C12CCC(C=C1NCC1=CC=CC=C1)C2(C)C | C1=CC=[NH+]C=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.CCOC(=O)C12CCC(C=C1NCC1=CC=CC=C1)C2(C)C.O | C1=CC=[NH+]C=C1.CCOC(=O)C12CCC(C=C1NCC1=CC=CC=C1)C2(C)C |
train | pmechdb_split_0 | 0 | 10,379 | CC[N:1](CC)CC.COC1=C(NC(=O)C[NH+:2]=[CH:3][CH:4](C(C)(C)C)[H:5])C=CC(OCCOC(C)=O)=C1.O.O=C([O-])C(F)(F)F|(1, 5);((5, 4), 3);((3, 2), 2) | 1 | 0 | true | CC[N:1](CC)CC.COC1=C(NC(=O)C[NH+:2]=[CH:3][CH:4](C(C)(C)C)[H:5])C=CC(OCCOC(C)=O)=C1.O.O=C([O-])C(F)(F)F|(1, 5);((5, 4), 3);((3, 2), 2) | CCN(CC)CC.COC1=C(NC(=O)C[NH+]=CCC(C)(C)C)C=CC(OCCOC(C)=O)=C1.O.O=C([O-])C(F)(F)F | CC[NH+](CC)CC.COC1=C(NC(=O)CNC=CC(C)(C)C)C=CC(OCCOC(C)=O)=C1.O.O=C([O-])C(F)(F)F | CC[N:1](CC)CC.COC1=C(NC(=O)C[NH+:2]=[CH:3][CH:4](C(C)(C)C)[H:5])C=CC(OCCOC(C)=O)=C1|(1, 5);((5, 4), 3);((3, 2), 2) | CCN(CC)CC.COC1=C(NC(=O)C[NH+]=CCC(C)(C)C)C=CC(OCCOC(C)=O)=C1 | CC[NH+](CC)CC.COC1=C(NC(=O)CNC=CC(C)(C)C)C=CC(OCCOC(C)=O)=C1 | CC[NH+](CC)CC.COC1=C(NC(=O)CNC=CC(C)(C)C)C=CC(OCCOC(C)=O)=C1.O.O=C([O-])C(F)(F)F | CC[NH+](CC)CC.COC1=C(NC(=O)CNC=CC(C)(C)C)C=CC(OCCOC(C)=O)=C1 |
train | pmechdb_split_0 | 0 | 10,380 | CC(=O)O[B-:1](OC(C)=O)(OC(C)=O)[H:2].CC(=O)[O-].O.O=[N+]([O-])C1=CC=C(N2CC[N+:3](=[C:4]3CC4CC(C4)C3)CC2)C=C1.[Na+]|((1, 2), 4);((4, 3), 3) | 1 | 0 | true | CC(=O)O[B-:1](OC(C)=O)(OC(C)=O)[H:2].CC(=O)[O-].O.O=[N+]([O-])C1=CC=C(N2CC[N+:3](=[C:4]3CC4CC(C4)C3)CC2)C=C1.[Na+]|((1, 2), 4);((4, 3), 3) | CC(=O)O[BH-](OC(C)=O)OC(C)=O.CC(=O)[O-].O.O=[N+]([O-])C1=CC=C(N2CC[N+](=C3CC4CC(C3)C4)CC2)C=C1.[Na+] | CC(=O)OB(OC(C)=O)OC(C)=O.CC(=O)[O-].O.O=[N+]([O-])C1=CC=C(N2CCN(C3CC4CC(C4)C3)CC2)C=C1.[Na+] | CC(=O)O[B-:1](OC(C)=O)(OC(C)=O)[H:2].O=[N+]([O-])C1=CC=C(N2CC[N+:3](=[C:4]3CC4CC(C4)C3)CC2)C=C1|((1, 2), 4);((4, 3), 3) | CC(=O)O[BH-](OC(C)=O)OC(C)=O.O=[N+]([O-])C1=CC=C(N2CC[N+](=C3CC4CC(C3)C4)CC2)C=C1 | CC(=O)OB(OC(C)=O)OC(C)=O.O=[N+]([O-])C1=CC=C(N2CCN(C3CC4CC(C4)C3)CC2)C=C1 | CC(=O)OB(OC(C)=O)OC(C)=O.CC(=O)[O-].O.O=[N+]([O-])C1=CC=C(N2CCN(C3CC4CC(C4)C3)CC2)C=C1.[Na+] | CC(=O)OB(OC(C)=O)OC(C)=O.O=[N+]([O-])C1=CC=C(N2CCN(C3CC4CC(C4)C3)CC2)C=C1 |
train | pmechdb_split_0 | 0 | 10,381 | CC1=CC=CC=C1.CC1=C[C:1](C)([H:2])[C:3](C2=CC=CC=C2)=[O+:4]1.O.O=S(=O)(C(F)(F)F)[O-:5]|(5, 2);((2, 1), 3);((3, 4), 4) | 1 | 0 | true | CC1=CC=CC=C1.CC1=C[C:1](C)([H:2])[C:3](C2=CC=CC=C2)=[O+:4]1.O.O=S(=O)(C(F)(F)F)[O-:5]|(5, 2);((2, 1), 3);((3, 4), 4) | CC1=CC(C)C(C2=CC=CC=C2)=[O+]1.CC1=CC=CC=C1.O.O=S(=O)([O-])C(F)(F)F | CC1=CC(C)=C(C2=CC=CC=C2)O1.CC1=CC=CC=C1.O.O=S(=O)(O)C(F)(F)F | CC1=C[C:1](C)([H:2])[C:3](C2=CC=CC=C2)=[O+:4]1.O=S(=O)(C(F)(F)F)[O-:5]|(5, 2);((2, 1), 3);((3, 4), 4) | CC1=CC(C)C(C2=CC=CC=C2)=[O+]1.O=S(=O)([O-])C(F)(F)F | CC1=CC(C)=C(C2=CC=CC=C2)O1.O=S(=O)(O)C(F)(F)F | CC1=CC(C)=C(C2=CC=CC=C2)O1.CC1=CC=CC=C1.O.O=S(=O)(O)C(F)(F)F | CC1=CC(C)=C(C2=CC=CC=C2)O1.O=S(=O)(O)C(F)(F)F |
train | pmechdb_split_0 | 0 | 10,382 | CC[N+]1=C(C(C2=CC=C(F)C=C2)(C(C2=CC=CC=C2)[C:1](C(=O)NC2=CC=CC=C2)=[C:2](C(C)C)[O-:3])[O:4][H:5])SC(CCO)=C1C.CC[NH+](CC)CC.[Br-]|(3, 2);((2, 1), 5);((5, 4), 4) | 1 | 0 | true | CC[N+]1=C(C(C2=CC=C(F)C=C2)(C(C2=CC=CC=C2)[C:1](C(=O)NC2=CC=CC=C2)=[C:2](C(C)C)[O-:3])[O:4][H:5])SC(CCO)=C1C.CC[NH+](CC)CC.[Br-]|(3, 2);((2, 1), 5);((5, 4), 4) | CC[N+]1=C(C(O)(C2=CC=C(F)C=C2)C(C(C(=O)NC2=CC=CC=C2)=C([O-])C(C)C)C2=CC=CC=C2)SC(CCO)=C1C.CC[NH+](CC)CC.[Br-] | CC[N+]1=C(C([O-])(C2=CC=C(F)C=C2)C(C2=CC=CC=C2)C(C(=O)NC2=CC=CC=C2)C(=O)C(C)C)SC(CCO)=C1C.CC[NH+](CC)CC.[Br-] | CC[N+]1=C(C(C2=CC=C(F)C=C2)(C(C2=CC=CC=C2)[C:1](C(=O)NC2=CC=CC=C2)=[C:2](C(C)C)[O-:3])[O:4][H:5])SC(CCO)=C1C|(3, 2);((2, 1), 5);((5, 4), 4) | CC[N+]1=C(C(O)(C2=CC=C(F)C=C2)C(C(C(=O)NC2=CC=CC=C2)=C([O-])C(C)C)C2=CC=CC=C2)SC(CCO)=C1C | CC[N+]1=C(C([O-])(C2=CC=C(F)C=C2)C(C2=CC=CC=C2)C(C(=O)NC2=CC=CC=C2)C(=O)C(C)C)SC(CCO)=C1C | CC[N+]1=C(C([O-])(C2=CC=C(F)C=C2)C(C2=CC=CC=C2)C(C(=O)NC2=CC=CC=C2)C(=O)C(C)C)SC(CCO)=C1C.CC[NH+](CC)CC.[Br-] | CC[N+]1=C(C([O-])(C2=CC=C(F)C=C2)C(C2=CC=CC=C2)C(C(=O)NC2=CC=CC=C2)C(=O)C(C)C)SC(CCO)=C1C |
train | pmechdb_split_0 | 0 | 10,383 | C=CCCCCC(C[C:1]1=[C:2]([O-:3])C(OC(=O)C2=CC=CC=C2)=C(CCC=C)C1C(C)C)(C1=[N+](CC2=CC=CC=C2)C(C)=C(CCO)S1)[O:4][H:5].CC[NH+](CC)CC.[Cl-]|(3, 2);((2, 1), 5);((5, 4), 4) | 1 | 0 | true | C=CCCCCC(C[C:1]1=[C:2]([O-:3])C(OC(=O)C2=CC=CC=C2)=C(CCC=C)C1C(C)C)(C1=[N+](CC2=CC=CC=C2)C(C)=C(CCO)S1)[O:4][H:5].CC[NH+](CC)CC.[Cl-]|(3, 2);((2, 1), 5);((5, 4), 4) | C=CCCCCC(O)(CC1=C([O-])C(OC(=O)C2=CC=CC=C2)=C(CCC=C)C1C(C)C)C1=[N+](CC2=CC=CC=C2)C(C)=C(CCO)S1.CC[NH+](CC)CC.[Cl-] | C=CCCCCC([O-])(CC1C(=O)C(OC(=O)C2=CC=CC=C2)=C(CCC=C)C1C(C)C)C1=[N+](CC2=CC=CC=C2)C(C)=C(CCO)S1.CC[NH+](CC)CC.[Cl-] | C=CCCCCC(C[C:1]1=[C:2]([O-:3])C(OC(=O)C2=CC=CC=C2)=C(CCC=C)C1C(C)C)(C1=[N+](CC2=CC=CC=C2)C(C)=C(CCO)S1)[O:4][H:5]|(3, 2);((2, 1), 5);((5, 4), 4) | C=CCCCCC(O)(CC1=C([O-])C(OC(=O)C2=CC=CC=C2)=C(CCC=C)C1C(C)C)C1=[N+](CC2=CC=CC=C2)C(C)=C(CCO)S1 | C=CCCCCC([O-])(CC1C(=O)C(OC(=O)C2=CC=CC=C2)=C(CCC=C)C1C(C)C)C1=[N+](CC2=CC=CC=C2)C(C)=C(CCO)S1 | C=CCCCCC([O-])(CC1C(=O)C(OC(=O)C2=CC=CC=C2)=C(CCC=C)C1C(C)C)C1=[N+](CC2=CC=CC=C2)C(C)=C(CCO)S1.CC[NH+](CC)CC.[Cl-] | C=CCCCCC([O-])(CC1C(=O)C(OC(=O)C2=CC=CC=C2)=C(CCC=C)C1C(C)C)C1=[N+](CC2=CC=CC=C2)C(C)=C(CCO)S1 |
train | pmechdb_split_0 | 0 | 10,384 | CCOC(=O)NN(C(OCC)=[O:1])P(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)[O+:2](CC(C(=O)[O-])C(CCCCC1=CC=CC=C1)OC1=CC=C(OC)C=C1)[H:3]|(1, 3);((3, 2), 2) | 1 | 0 | true | CCOC(=O)NN(C(OCC)=[O:1])P(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)[O+:2](CC(C(=O)[O-])C(CCCCC1=CC=CC=C1)OC1=CC=C(OC)C=C1)[H:3]|(1, 3);((3, 2), 2) | CCOC(=O)NN(C(=O)OCC)P([OH+]CC(C(=O)[O-])C(CCCCC1=CC=CC=C1)OC1=CC=C(OC)C=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | CCOC(=O)NN(C(=[OH+])OCC)P(OCC(C(=O)[O-])C(CCCCC1=CC=CC=C1)OC1=CC=C(OC)C=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | CCOC(=O)NN(C(OCC)=[O:1])P(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)[O+:2](CC(C(=O)[O-])C(CCCCC1=CC=CC=C1)OC1=CC=C(OC)C=C1)[H:3]|(1, 3);((3, 2), 2) | CCOC(=O)NN(C(=O)OCC)P([OH+]CC(C(=O)[O-])C(CCCCC1=CC=CC=C1)OC1=CC=C(OC)C=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | CCOC(=O)NN(C(=[OH+])OCC)P(OCC(C(=O)[O-])C(CCCCC1=CC=CC=C1)OC1=CC=C(OC)C=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | CCOC(=O)NN(C(=[OH+])OCC)P(OCC(C(=O)[O-])C(CCCCC1=CC=CC=C1)OC1=CC=C(OC)C=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | CCOC(=O)NN(C(=[OH+])OCC)P(OCC(C(=O)[O-])C(CCCCC1=CC=CC=C1)OC1=CC=C(OC)C=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 |
train | pmechdb_split_0 | 0 | 10,385 | C=C[O-:1].C[C:2](Cl)=[O:3]|(1, 2);((2, 3), 3) | 1 | 0 | true | C=C[O-:1].C[C:2](Cl)=[O:3]|(1, 2);((2, 3), 3) | C=C[O-].CC(=O)Cl | C=COC(C)([O-])Cl | C=C[O-:1].C[C:2](Cl)=[O:3]|(1, 2);((2, 3), 3) | C=C[O-].CC(=O)Cl | C=COC(C)([O-])Cl | C=COC(C)([O-])Cl | C=COC(C)([O-])Cl |
train | pmechdb_split_0 | 0 | 10,395 | [C:1]=[O:2]|(2, 1) | 1 | 0 | true | [C:1]=[O:2]|(2, 1) | [C]=O | [C-]#[O+] | [C:1]=[O:2]|(2, 1) | [C]=O | [C-]#[O+] | [C-]#[O+] | [C-]#[O+] |
train | pmechdb_split_0 | 0 | 10,396 | O=C1CC[C:1](=[OH+:2])[N:3]1[Br:4].[Br-:5]|(5, 4);((4, 3), 1);((1, 2), 2) | 1 | 0 | true | O=C1CC[C:1](=[OH+:2])[N:3]1[Br:4].[Br-:5]|(5, 4);((4, 3), 1);((1, 2), 2) | O=C1CCC(=[OH+])N1Br.[Br-] | BrBr.O=C1CCC(O)=N1 | O=C1CC[C:1](=[OH+:2])[N:3]1[Br:4].[Br-:5]|(5, 4);((4, 3), 1);((1, 2), 2) | O=C1CCC(=[OH+])N1Br.[Br-] | BrBr.O=C1CCC(O)=N1 | BrBr.O=C1CCC(O)=N1 | BrBr.O=C1CCC(O)=N1 |
train | pmechdb_split_0 | 0 | 10,401 | CO[CH:1]=[N:2]C|((1, 2), 2) | 1 | 0 | true | CO[CH:1]=[N:2]C|((1, 2), 2) | CN=COC | C[N-][CH+]OC | CO[CH:1]=[N:2]C|((1, 2), 2) | CN=COC | C[N-][CH+]OC | C[N-][CH+]OC | C[N-][CH+]OC |
train | pmechdb_split_0 | 0 | 10,402 | C[N-:1][CH:2]=[O+:3]C|(1, 2);((2, 3), 3) | 1 | 0 | true | C[N-:1][CH:2]=[O+:3]C|(1, 2);((2, 3), 3) | C[N-]C=[O+]C | CN=COC | C[N-:1][CH:2]=[O+:3]C|(1, 2);((2, 3), 3) | C[N-]C=[O+]C | CN=COC | CN=COC | CN=COC |
train | pmechdb_split_0 | 0 | 10,403 | CO[CH+:1][N-:2]C|(2, 1) | 1 | 0 | true | CO[CH+:1][N-:2]C|(2, 1) | C[N-][CH+]OC | CN=COC | CO[CH+:1][N-:2]C|(2, 1) | C[N-][CH+]OC | CN=COC | CN=COC | CN=COC |
train | pmechdb_split_0 | 0 | 10,404 | [CH:1](=[OH+:2])[OH:3]|(3, 1);((1, 2), 2) | 1 | 0 | true | [CH:1](=[OH+:2])[OH:3]|(3, 1);((1, 2), 2) | OC=[OH+] | OC=[OH+] | [CH:1](=[OH+:2])[OH:3]|(3, 1);((1, 2), 2) | OC=[OH+] | OC=[OH+] | OC=[OH+] | OC=[OH+] |
train | pmechdb_split_0 | 0 | 10,405 | CO[CH:1]=[NH:2]|((1, 2), 2) | 1 | 0 | true | CO[CH:1]=[NH:2]|((1, 2), 2) | COC=N | CO[CH+][NH-] | CO[CH:1]=[NH:2]|((1, 2), 2) | COC=N | CO[CH+][NH-] | CO[CH+][NH-] | CO[CH+][NH-] |
train | pmechdb_split_0 | 0 | 10,406 | C[NH+:1]=[CH:2][O-]|((2, 1), 1) | 1 | 0 | true | C[NH+:1]=[CH:2][O-]|((2, 1), 1) | C[NH+]=C[O-] | CN[CH+][O-] | C[NH+:1]=[CH:2][O-]|((2, 1), 1) | C[NH+]=C[O-] | CN[CH+][O-] | CN[CH+][O-] | CN[CH+][O-] |
train | pmechdb_split_0 | 0 | 10,407 | CO[CH:1]=[O:2]|((1, 2), 2) | 1 | 0 | true | CO[CH:1]=[O:2]|((1, 2), 2) | COC=O | CO[CH+][O-] | CO[CH:1]=[O:2]|((1, 2), 2) | COC=O | CO[CH+][O-] | CO[CH+][O-] | CO[CH+][O-] |
train | pmechdb_split_0 | 0 | 10,408 | C[O+:1]=[CH:2][NH-]|((2, 1), 1) | 1 | 0 | true | C[O+:1]=[CH:2][NH-]|((2, 1), 1) | C[O+]=C[NH-] | CO[CH+][NH-] | C[O+:1]=[CH:2][NH-]|((2, 1), 1) | C[O+]=C[NH-] | CO[CH+][NH-] | CO[CH+][NH-] | CO[CH+][NH-] |
train | pmechdb_split_0 | 0 | 10,409 | C[O+:1]=[CH:2][O-]|((2, 1), 1) | 1 | 0 | true | C[O+:1]=[CH:2][O-]|((2, 1), 1) | C[O+]=C[O-] | CO[CH+][O-] | C[O+:1]=[CH:2][O-]|((2, 1), 1) | C[O+]=C[O-] | CO[CH+][O-] | CO[CH+][O-] | CO[CH+][O-] |
train | pmechdb_split_0 | 0 | 10,410 | C[O:1][CH+:2][NH-]|(1, 2) | 1 | 0 | true | C[O:1][CH+:2][NH-]|(1, 2) | CO[CH+][NH-] | C[O+]=C[NH-] | C[O:1][CH+:2][NH-]|(1, 2) | CO[CH+][NH-] | C[O+]=C[NH-] | C[O+]=C[NH-] | C[O+]=C[NH-] |
train | pmechdb_split_0 | 0 | 10,411 | O[CH:1]=[NH2+:2]|((1, 2), 2) | 1 | 0 | true | O[CH:1]=[NH2+:2]|((1, 2), 2) | [NH2+]=CO | N[CH+]O | O[CH:1]=[NH2+:2]|((1, 2), 2) | [NH2+]=CO | N[CH+]O | N[CH+]O | N[CH+]O |
train | pmechdb_split_0 | 0 | 10,412 | C[NH+:1]=[CH:2][OH:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | C[NH+:1]=[CH:2][OH:3]|(3, 2);((2, 1), 1) | C[NH+]=CO | CNC=[OH+] | C[NH+:1]=[CH:2][OH:3]|(3, 2);((2, 1), 1) | C[NH+]=CO | CNC=[OH+] | CNC=[OH+] | CNC=[OH+] |
train | pmechdb_split_0 | 0 | 10,413 | CN[CH+:1][OH:2]|(2, 1) | 1 | 0 | true | CN[CH+:1][OH:2]|(2, 1) | CN[CH+]O | CNC=[OH+] | CN[CH+:1][OH:2]|(2, 1) | CN[CH+]O | CNC=[OH+] | CNC=[OH+] | CNC=[OH+] |
train | pmechdb_split_0 | 0 | 10,414 | CN[CH:1]=[OH+:2]|((1, 2), 2) | 1 | 0 | true | CN[CH:1]=[OH+:2]|((1, 2), 2) | CNC=[OH+] | CN[CH+]O | CN[CH:1]=[OH+:2]|((1, 2), 2) | CNC=[OH+] | CN[CH+]O | CN[CH+]O | CN[CH+]O |
train | pmechdb_split_0 | 0 | 10,415 | C[N+:1](C)=[CH:2][O-]|((2, 1), 1) | 1 | 0 | true | C[N+:1](C)=[CH:2][O-]|((2, 1), 1) | C[N+](C)=C[O-] | CN(C)[CH+][O-] | C[N+:1](C)=[CH:2][O-]|((2, 1), 1) | C[N+](C)=C[O-] | CN(C)[CH+][O-] | CN(C)[CH+][O-] | CN(C)[CH+][O-] |
train | pmechdb_split_0 | 0 | 10,416 | CN(C)[CH+:1][O-:2]|(2, 1) | 1 | 0 | true | CN(C)[CH+:1][O-:2]|(2, 1) | CN(C)[CH+][O-] | CN(C)C=O | CN(C)[CH+:1][O-:2]|(2, 1) | CN(C)[CH+][O-] | CN(C)C=O | CN(C)C=O | CN(C)C=O |
train | pmechdb_split_0 | 0 | 10,417 | C[N+:1](C)=[CH:2][OH:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | C[N+:1](C)=[CH:2][OH:3]|(3, 2);((2, 1), 1) | C[N+](C)=CO | CN(C)C=[OH+] | C[N+:1](C)=[CH:2][OH:3]|(3, 2);((2, 1), 1) | C[N+](C)=CO | CN(C)C=[OH+] | CN(C)C=[OH+] | CN(C)C=[OH+] |
train | pmechdb_split_0 | 0 | 10,418 | CN(C)[CH+:1][OH:2]|(2, 1) | 1 | 0 | true | CN(C)[CH+:1][OH:2]|(2, 1) | CN(C)[CH+]O | CN(C)C=[OH+] | CN(C)[CH+:1][OH:2]|(2, 1) | CN(C)[CH+]O | CN(C)C=[OH+] | CN(C)C=[OH+] | CN(C)C=[OH+] |
train | pmechdb_split_0 | 0 | 10,419 | CN(C)[CH:1]=[OH+:2]|((1, 2), 2) | 1 | 0 | true | CN(C)[CH:1]=[OH+:2]|((1, 2), 2) | CN(C)C=[OH+] | CN(C)[CH+]O | CN(C)[CH:1]=[OH+:2]|((1, 2), 2) | CN(C)C=[OH+] | CN(C)[CH+]O | CN(C)[CH+]O | CN(C)[CH+]O |
train | pmechdb_split_0 | 0 | 10,420 | CN[CH:1]=[O:2]|((1, 2), 2) | 1 | 0 | true | CN[CH:1]=[O:2]|((1, 2), 2) | CNC=O | CN[CH+][O-] | CN[CH:1]=[O:2]|((1, 2), 2) | CNC=O | CN[CH+][O-] | CN[CH+][O-] | CN[CH+][O-] |
train | pmechdb_split_0 | 0 | 10,421 | CN[CH+:1][O-:2]|(2, 1) | 1 | 0 | true | CN[CH+:1][O-:2]|(2, 1) | CN[CH+][O-] | CNC=O | CN[CH+:1][O-:2]|(2, 1) | CN[CH+][O-] | CNC=O | CNC=O | CNC=O |
train | pmechdb_split_0 | 0 | 10,422 | CO[CH+:1][O-:2]|(2, 1) | 1 | 0 | true | CO[CH+:1][O-:2]|(2, 1) | CO[CH+][O-] | COC=O | CO[CH+:1][O-:2]|(2, 1) | CO[CH+][O-] | COC=O | COC=O | COC=O |
train | pmechdb_split_0 | 0 | 10,423 | CN(C)[CH:1]=[O:2]|((1, 2), 2) | 1 | 0 | true | CN(C)[CH:1]=[O:2]|((1, 2), 2) | CN(C)C=O | CN(C)[CH+][O-] | CN(C)[CH:1]=[O:2]|((1, 2), 2) | CN(C)C=O | CN(C)[CH+][O-] | CN(C)[CH+][O-] | CN(C)[CH+][O-] |
train | pmechdb_split_0 | 0 | 10,424 | C#CC[Si](C)(C)C.[Cl][In-]([Cl])([Cl])[OH+:1][CH:2](C1=CC=CC=C1)C1=CC=CC=C1|((2, 1), 1) | 1 | 0 | true | C#CC[Si](C)(C)C.[Cl][In-]([Cl])([Cl])[OH+:1][CH:2](C1=CC=CC=C1)C1=CC=CC=C1|((2, 1), 1) | C#CC[Si](C)(C)C.[Cl][In-]([Cl])([Cl])[OH+]C(C1=CC=CC=C1)C1=CC=CC=C1 | C#CC[Si](C)(C)C.C1=CC=C([CH+]C2=CC=CC=C2)C=C1.[OH][In-]([Cl])([Cl])[Cl] | [Cl][In-]([Cl])([Cl])[OH+:1][CH:2](C1=CC=CC=C1)C1=CC=CC=C1|((2, 1), 1) | [Cl][In-]([Cl])([Cl])[OH+]C(C1=CC=CC=C1)C1=CC=CC=C1 | C1=CC=C([CH+]C2=CC=CC=C2)C=C1.[OH][In-]([Cl])([Cl])[Cl] | C#CC[Si](C)(C)C.C1=CC=C([CH+]C2=CC=CC=C2)C=C1.[OH][In-]([Cl])([Cl])[Cl] | C1=CC=C([CH+]C2=CC=CC=C2)C=C1.[OH][In-]([Cl])([Cl])[Cl] |
train | pmechdb_split_0 | 0 | 10,427 | CCC[C:1]([CH:2](C(=O)CC)[H:3])=[OH+:4].CC[OH:5]|(5, 3);((3, 2), 1);((1, 4), 4) | 1 | 0 | true | CCC[C:1]([CH:2](C(=O)CC)[H:3])=[OH+:4].CC[OH:5]|(5, 3);((3, 2), 1);((1, 4), 4) | CCCC(=[OH+])CC(=O)CC.CCO | CCCC(O)=CC(=O)CC.CC[OH2+] | CCC[C:1]([CH:2](C(=O)CC)[H:3])=[OH+:4].CC[OH:5]|(5, 3);((3, 2), 1);((1, 4), 4) | CCCC(=[OH+])CC(=O)CC.CCO | CCCC(O)=CC(=O)CC.CC[OH2+] | CCCC(O)=CC(=O)CC.CC[OH2+] | CCCC(O)=CC(=O)CC.CC[OH2+] |
train | pmechdb_split_0 | 0 | 10,429 | CC1=CC=C(CC(C2=CC=CC=C2)[O:1][H:2])C=C1.N#CC(C1=CC=CC=C1)(C(O)(CC1=CC=CC=C1)C1=CC=CC=C1)[O-:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | CC1=CC=C(CC(C2=CC=CC=C2)[O:1][H:2])C=C1.N#CC(C1=CC=CC=C1)(C(O)(CC1=CC=CC=C1)C1=CC=CC=C1)[O-:3]|(3, 2);((2, 1), 1) | CC1=CC=C(CC(O)C2=CC=CC=C2)C=C1.N#CC([O-])(C1=CC=CC=C1)C(O)(CC1=CC=CC=C1)C1=CC=CC=C1 | CC1=CC=C(CC([O-])C2=CC=CC=C2)C=C1.N#CC(O)(C1=CC=CC=C1)C(O)(CC1=CC=CC=C1)C1=CC=CC=C1 | CC1=CC=C(CC(C2=CC=CC=C2)[O:1][H:2])C=C1.N#CC(C1=CC=CC=C1)(C(O)(CC1=CC=CC=C1)C1=CC=CC=C1)[O-:3]|(3, 2);((2, 1), 1) | CC1=CC=C(CC(O)C2=CC=CC=C2)C=C1.N#CC([O-])(C1=CC=CC=C1)C(O)(CC1=CC=CC=C1)C1=CC=CC=C1 | CC1=CC=C(CC([O-])C2=CC=CC=C2)C=C1.N#CC(O)(C1=CC=CC=C1)C(O)(CC1=CC=CC=C1)C1=CC=CC=C1 | CC1=CC=C(CC([O-])C2=CC=CC=C2)C=C1.N#CC(O)(C1=CC=CC=C1)C(O)(CC1=CC=CC=C1)C1=CC=CC=C1 | CC1=CC=C(CC([O-])C2=CC=CC=C2)C=C1.N#CC(O)(C1=CC=CC=C1)C(O)(CC1=CC=CC=C1)C1=CC=CC=C1 |
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