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 | 0 | OCC=CCC1=C([NH2:1])C=CC=C1.[N:2]#[O+:3]|(1, 2);((2, 3), 3) | 1 | 0 | true | OCC=CCC1=C([NH2:1])C=CC=C1.[N:2]#[O+:3]|(1, 2);((2, 3), 3) | N#[O+].NC1=C(CC=CCO)C=CC=C1 | O=N[NH2+]C1=C(CC=CCO)C=CC=C1 | OCC=CCC1=C([NH2:1])C=CC=C1.[N:2]#[O+:3]|(1, 2);((2, 3), 3) | N#[O+].NC1=C(CC=CCO)C=CC=C1 | O=N[NH2+]C1=C(CC=CCO)C=CC=C1 | O=N[NH2+]C1=C(CC=CCO)C=CC=C1 | O=N[NH2+]C1=C(CC=CCO)C=CC=C1 |
train | pmechdb_split_0 | 0 | 1 | C1CC[NH:1]CC1.O=C(CNC(=O)OC[C:2]1([H:3])C2=C(C=CC=C2)C2=C1C=CC=C2)NC1=CC=C(Cl)C=C1I|(1, 3);((3, 2), 2) | 1 | 0 | true | C1CC[NH:1]CC1.O=C(CNC(=O)OC[C:2]1([H:3])C2=C(C=CC=C2)C2=C1C=CC=C2)NC1=CC=C(Cl)C=C1I|(1, 3);((3, 2), 2) | C1CCNCC1.O=C(CNC(=O)OCC1C2=C(C=CC=C2)C2=C1C=CC=C2)NC1=CC=C(Cl)C=C1I | C1CC[NH2+]CC1.O=C(CNC(=O)OC[C-]1C2=C(C=CC=C2)C2=C1C=CC=C2)NC1=CC=C(Cl)C=C1I | C1CC[NH:1]CC1.O=C(CNC(=O)OC[C:2]1([H:3])C2=C(C=CC=C2)C2=C1C=CC=C2)NC1=CC=C(Cl)C=C1I|(1, 3);((3, 2), 2) | C1CCNCC1.O=C(CNC(=O)OCC1C2=C(C=CC=C2)C2=C1C=CC=C2)NC1=CC=C(Cl)C=C1I | C1CC[NH2+]CC1.O=C(CNC(=O)OC[C-]1C2=C(C=CC=C2)C2=C1C=CC=C2)NC1=CC=C(Cl)C=C1I | C1CC[NH2+]CC1.O=C(CNC(=O)OC[C-]1C2=C(C=CC=C2)C2=C1C=CC=C2)NC1=CC=C(Cl)C=C1I | C1CC[NH2+]CC1.O=C(CNC(=O)OC[C-]1C2=C(C=CC=C2)C2=C1C=CC=C2)NC1=CC=C(Cl)C=C1I |
train | pmechdb_split_0 | 0 | 2 | C[C:1](N)([O-:2])[O:3]C|(2, 1);((1, 3), 3) | 1 | 0 | true | C[C:1](N)([O-:2])[O:3]C|(2, 1);((1, 3), 3) | COC(C)(N)[O-] | CC(N)=O.C[O-] | C[C:1](N)([O-:2])[O:3]C|(2, 1);((1, 3), 3) | COC(C)(N)[O-] | CC(N)=O.C[O-] | CC(N)=O.C[O-] | CC(N)=O.C[O-] |
train | pmechdb_split_0 | 0 | 3 | C1=CC=C([CH2:1][Br:2])C=C1.CCC[NH2:3]|(3, 1);((1, 2), 2) | 1 | 0 | true | C1=CC=C([CH2:1][Br:2])C=C1.CCC[NH2:3]|(3, 1);((1, 2), 2) | BrCC1=CC=CC=C1.CCCN | CCC[NH2+]CC1=CC=CC=C1.[Br-] | C1=CC=C([CH2:1][Br:2])C=C1.CCC[NH2:3]|(3, 1);((1, 2), 2) | BrCC1=CC=CC=C1.CCCN | CCC[NH2+]CC1=CC=CC=C1.[Br-] | CCC[NH2+]CC1=CC=CC=C1.[Br-] | CCC[NH2+]CC1=CC=CC=C1.[Br-] |
train | pmechdb_split_0 | 0 | 4 | C=[C+:1][CH2:2][Si-:3](C)(C)(C)OS(C)(=O)=O|((3, 2), 1) | 1 | 0 | true | C=[C+:1][CH2:2][Si-:3](C)(C)(C)OS(C)(=O)=O|((3, 2), 1) | C=[C+]C[Si-](C)(C)(C)OS(C)(=O)=O | C=C=C.C[Si](C)(C)OS(C)(=O)=O | C=[C+:1][CH2:2][Si-:3](C)(C)(C)OS(C)(=O)=O|((3, 2), 1) | C=[C+]C[Si-](C)(C)(C)OS(C)(=O)=O | C=C=C.C[Si](C)(C)OS(C)(=O)=O | C=C=C.C[Si](C)(C)OS(C)(=O)=O | C=C=C.C[Si](C)(C)OS(C)(=O)=O |
train | pmechdb_split_0 | 0 | 5 | CC[C:1](C)(C)[OH2+:2]|((1, 2), 2) | 1 | 0 | true | CC[C:1](C)(C)[OH2+:2]|((1, 2), 2) | CCC(C)(C)[OH2+] | CC[C+](C)C.O | CC[C:1](C)(C)[OH2+:2]|((1, 2), 2) | CCC(C)(C)[OH2+] | CC[C+](C)C.O | CC[C+](C)C.O | CC[C+](C)C.O |
train | pmechdb_split_0 | 0 | 6 | CC(=O)C(NC1([OH:1])CCC2(O)C3CC4=C(C=CC=C4)C2(CCN3C)C1)C(=O)N(CC1=CC=CC=C1)C(C)C.CC(=O)[O:2][H:3]|(1, 3);((3, 2), 2) | 1 | 0 | true | CC(=O)C(NC1([OH:1])CCC2(O)C3CC4=C(C=CC=C4)C2(CCN3C)C1)C(=O)N(CC1=CC=CC=C1)C(C)C.CC(=O)[O:2][H:3]|(1, 3);((3, 2), 2) | CC(=O)C(NC1(O)CCC2(O)C3CC4=C(C=CC=C4)C2(CCN3C)C1)C(=O)N(CC1=CC=CC=C1)C(C)C.CC(=O)O | CC(=O)C(NC1([OH2+])CCC2(O)C3CC4=C(C=CC=C4)C2(CCN3C)C1)C(=O)N(CC1=CC=CC=C1)C(C)C.CC(=O)[O-] | CC(=O)C(NC1([OH:1])CCC2(O)C3CC4=C(C=CC=C4)C2(CCN3C)C1)C(=O)N(CC1=CC=CC=C1)C(C)C.CC(=O)[O:2][H:3]|(1, 3);((3, 2), 2) | CC(=O)C(NC1(O)CCC2(O)C3CC4=C(C=CC=C4)C2(CCN3C)C1)C(=O)N(CC1=CC=CC=C1)C(C)C.CC(=O)O | CC(=O)C(NC1([OH2+])CCC2(O)C3CC4=C(C=CC=C4)C2(CCN3C)C1)C(=O)N(CC1=CC=CC=C1)C(C)C.CC(=O)[O-] | CC(=O)C(NC1([OH2+])CCC2(O)C3CC4=C(C=CC=C4)C2(CCN3C)C1)C(=O)N(CC1=CC=CC=C1)C(C)C.CC(=O)[O-] | CC(=O)C(NC1([OH2+])CCC2(O)C3CC4=C(C=CC=C4)C2(CCN3C)C1)C(=O)N(CC1=CC=CC=C1)C(C)C.CC(=O)[O-] |
train | pmechdb_split_0 | 0 | 7 | CC(CCC1CCCC1)[O+:1](S([O-])(Cl)Cl)[H:2].CC(CCC1CCCC1)[OH:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | CC(CCC1CCCC1)[O+:1](S([O-])(Cl)Cl)[H:2].CC(CCC1CCCC1)[OH:3]|(3, 2);((2, 1), 1) | CC(CCC1CCCC1)[OH+]S([O-])(Cl)Cl.CC(O)CCC1CCCC1 | CC(CCC1CCCC1)OS([O-])(Cl)Cl.CC([OH2+])CCC1CCCC1 | CC(CCC1CCCC1)[O+:1](S([O-])(Cl)Cl)[H:2].CC(CCC1CCCC1)[OH:3]|(3, 2);((2, 1), 1) | CC(CCC1CCCC1)[OH+]S([O-])(Cl)Cl.CC(O)CCC1CCCC1 | CC(CCC1CCCC1)OS([O-])(Cl)Cl.CC([OH2+])CCC1CCCC1 | CC(CCC1CCCC1)OS([O-])(Cl)Cl.CC([OH2+])CCC1CCCC1 | CC(CCC1CCCC1)OS([O-])(Cl)Cl.CC([OH2+])CCC1CCCC1 |
train | pmechdb_split_0 | 0 | 8 | CCOC(=O)NN=C(O)OCC.CCOC(=O)NNC(=O)OCC.N#C[CH:1](C1=CC=CC=C1)[O:2][P+:3](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.O=C(CC1=CC=C([N+](=O)[O-])C=C1)[O-:4]|(4, 1);((1, 2), 3) | 1 | 0 | true | CCOC(=O)NN=C(O)OCC.CCOC(=O)NNC(=O)OCC.N#C[CH:1](C1=CC=CC=C1)[O:2][P+:3](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.O=C(CC1=CC=C([N+](=O)[O-])C=C1)[O-:4]|(4, 1);((1, 2), 3) | CCOC(=O)NN=C(O)OCC.CCOC(=O)NNC(=O)OCC.N#CC(O[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1.O=C([O-])CC1=CC=C([N+](=O)[O-])C=C1 | CCOC(=O)NN=C(O)OCC.CCOC(=O)NNC(=O)OCC.N#CC(OC(=O)CC1=CC=C([N+](=O)[O-])C=C1)C1=CC=CC=C1.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | N#C[CH:1](C1=CC=CC=C1)[O:2][P+:3](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.O=C(CC1=CC=C([N+](=O)[O-])C=C1)[O-:4]|(4, 1);((1, 2), 3) | N#CC(O[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1.O=C([O-])CC1=CC=C([N+](=O)[O-])C=C1 | N#CC(OC(=O)CC1=CC=C([N+](=O)[O-])C=C1)C1=CC=CC=C1.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | CCOC(=O)NN=C(O)OCC.CCOC(=O)NNC(=O)OCC.N#CC(OC(=O)CC1=CC=C([N+](=O)[O-])C=C1)C1=CC=CC=C1.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | N#CC(OC(=O)CC1=CC=C([N+](=O)[O-])C=C1)C1=CC=CC=C1.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 |
train | pmechdb_split_0 | 0 | 9 | C[CH:1]=[C:2](C)[O-:3].C[CH:4](C)[Br:5]|(3, 2);((2, 1), 4);((4, 5), 5) | 1 | 0 | true | C[CH:1]=[C:2](C)[O-:3].C[CH:4](C)[Br:5]|(3, 2);((2, 1), 4);((4, 5), 5) | CC(C)Br.CC=C(C)[O-] | CC(=O)C(C)C(C)C.[Br-] | C[CH:1]=[C:2](C)[O-:3].C[CH:4](C)[Br:5]|(3, 2);((2, 1), 4);((4, 5), 5) | CC(C)Br.CC=C(C)[O-] | CC(=O)C(C)C(C)C.[Br-] | CC(=O)C(C)C(C)C.[Br-] | CC(=O)C(C)C(C)C.[Br-] |
train | pmechdb_split_0 | 0 | 10 | CC1([O-:1])CCCC(=O)C1.CC[O:2][H:3]|(1, 3);((3, 2), 2) | 1 | 0 | true | CC1([O-:1])CCCC(=O)C1.CC[O:2][H:3]|(1, 3);((3, 2), 2) | CC1([O-])CCCC(=O)C1.CCO | CC1(O)CCCC(=O)C1.CC[O-] | CC1([O-:1])CCCC(=O)C1.CC[O:2][H:3]|(1, 3);((3, 2), 2) | CC1([O-])CCCC(=O)C1.CCO | CC1(O)CCCC(=O)C1.CC[O-] | CC1(O)CCCC(=O)C1.CC[O-] | CC1(O)CCCC(=O)C1.CC[O-] |
train | pmechdb_split_0 | 0 | 11 | CO[C:1](=[CH:2][CH:3]=[CH2:4])[O-:5]|(5, 1);((1, 2), 3);((3, 4), 4) | 1 | 0 | true | CO[C:1](=[CH:2][CH:3]=[CH2:4])[O-:5]|(5, 1);((1, 2), 3);((3, 4), 4) | C=CC=C([O-])OC | [CH2-]C=CC(=O)OC | CO[C:1](=[CH:2][CH:3]=[CH2:4])[O-:5]|(5, 1);((1, 2), 3);((3, 4), 4) | C=CC=C([O-])OC | [CH2-]C=CC(=O)OC | [CH2-]C=CC(=O)OC | [CH2-]C=CC(=O)OC |
train | pmechdb_split_0 | 0 | 12 | C[OH:1].Cl[C:2](C1=CC=CC=C1)=[O:3]|(1, 2);((2, 3), 3) | 1 | 0 | true | C[OH:1].Cl[C:2](C1=CC=CC=C1)=[O:3]|(1, 2);((2, 3), 3) | CO.O=C(Cl)C1=CC=CC=C1 | C[OH+]C([O-])(Cl)C1=CC=CC=C1 | C[OH:1].Cl[C:2](C1=CC=CC=C1)=[O:3]|(1, 2);((2, 3), 3) | CO.O=C(Cl)C1=CC=CC=C1 | C[OH+]C([O-])(Cl)C1=CC=CC=C1 | C[OH+]C([O-])(Cl)C1=CC=CC=C1 | C[OH+]C([O-])(Cl)C1=CC=CC=C1 |
train | pmechdb_split_0 | 0 | 13 | C[P+](C)(C)[CH:1]=[CH2:2].[OH-:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | C[P+](C)(C)[CH:1]=[CH2:2].[OH-:3]|(3, 2);((2, 1), 1) | C=C[P+](C)(C)C.[OH-] | C[P+](C)(C)[CH-]CO | C[P+](C)(C)[CH:1]=[CH2:2].[OH-:3]|(3, 2);((2, 1), 1) | C=C[P+](C)(C)C.[OH-] | C[P+](C)(C)[CH-]CO | C[P+](C)(C)[CH-]CO | C[P+](C)(C)[CH-]CO |
train | pmechdb_split_0 | 0 | 14 | C1CC[CH:1]([OH2+:2])CC1.C=CC#N.O|((1, 2), 2) | 1 | 0 | true | C1CC[CH:1]([OH2+:2])CC1.C=CC#N.O|((1, 2), 2) | C=CC#N.O.[OH2+]C1CCCCC1 | C=CC#N.O.O.[CH+]1CCCCC1 | C1CC[CH:1]([OH2+:2])CC1|((1, 2), 2) | [OH2+]C1CCCCC1 | O.[CH+]1CCCCC1 | C=CC#N.O.O.[CH+]1CCCCC1 | O.[CH+]1CCCCC1 |
train | pmechdb_split_0 | 0 | 15 | C[O+]([B-](C)(C)C)[Si-:1](C)(C)(C)[CH2:2][CH+:3]C|((1, 2), 3) | 1 | 0 | true | C[O+]([B-](C)(C)C)[Si-:1](C)(C)(C)[CH2:2][CH+:3]C|((1, 2), 3) | C[CH+]C[Si-](C)(C)(C)[O+](C)[B-](C)(C)C | C=CC.C[O+]([B-](C)(C)C)[Si](C)(C)C | C[O+]([B-](C)(C)C)[Si-:1](C)(C)(C)[CH2:2][CH+:3]C|((1, 2), 3) | C[CH+]C[Si-](C)(C)(C)[O+](C)[B-](C)(C)C | C=CC.C[O+]([B-](C)(C)C)[Si](C)(C)C | C=CC.C[O+]([B-](C)(C)C)[Si](C)(C)C | C=CC.C[O+]([B-](C)(C)C)[Si](C)(C)C |
train | pmechdb_split_0 | 0 | 16 | CCO.NC1=N[C:1]([NH2:2])=[C:3]([CH:4](Cl)[Cl:5])C=C1.O.[Na+]|(2, 1);((1, 3), 4);((4, 5), 5) | 1 | 0 | true | CCO.NC1=N[C:1]([NH2:2])=[C:3]([CH:4](Cl)[Cl:5])C=C1.O.[Na+]|(2, 1);((1, 3), 4);((4, 5), 5) | CCO.NC1=NC(N)=C(C(Cl)Cl)C=C1.O.[Na+] | CCO.NC1=NC(=[NH2+])C(=CCl)C=C1.O.[Cl-].[Na+] | NC1=N[C:1]([NH2:2])=[C:3]([CH:4](Cl)[Cl:5])C=C1|(2, 1);((1, 3), 4);((4, 5), 5) | NC1=NC(N)=C(C(Cl)Cl)C=C1 | NC1=NC(=[NH2+])C(=CCl)C=C1.[Cl-] | CCO.NC1=NC(=[NH2+])C(=CCl)C=C1.O.[Cl-].[Na+] | NC1=NC(=[NH2+])C(=CCl)C=C1.[Cl-] |
train | pmechdb_split_0 | 0 | 17 | CC(CC(=O)C1=C(F)C=CC=C1)(C1=C(F)C=CC=C1)[O-:1].[H:2][OH2+:3]|(1, 2);((2, 3), 3) | 1 | 0 | true | CC(CC(=O)C1=C(F)C=CC=C1)(C1=C(F)C=CC=C1)[O-:1].[H:2][OH2+:3]|(1, 2);((2, 3), 3) | CC([O-])(CC(=O)C1=C(F)C=CC=C1)C1=C(F)C=CC=C1.[OH3+] | CC(O)(CC(=O)C1=C(F)C=CC=C1)C1=C(F)C=CC=C1.O | CC(CC(=O)C1=C(F)C=CC=C1)(C1=C(F)C=CC=C1)[O-:1].[H:2][OH2+:3]|(1, 2);((2, 3), 3) | CC([O-])(CC(=O)C1=C(F)C=CC=C1)C1=C(F)C=CC=C1.[OH3+] | CC(O)(CC(=O)C1=C(F)C=CC=C1)C1=C(F)C=CC=C1.O | CC(O)(CC(=O)C1=C(F)C=CC=C1)C1=C(F)C=CC=C1.O | CC(O)(CC(=O)C1=C(F)C=CC=C1)C1=C(F)C=CC=C1.O |
train | pmechdb_split_0 | 0 | 18 | CCOCCC(N)=[O+:1][H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | CCOCCC(N)=[O+:1][H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1) | CCOCCC(N)=[OH+].O=S(=O)([O-])O | CCOCCC(N)=O.O=S(=O)(O)O | CCOCCC(N)=[O+:1][H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1) | CCOCCC(N)=[OH+].O=S(=O)([O-])O | CCOCCC(N)=O.O=S(=O)(O)O | CCOCCC(N)=O.O=S(=O)(O)O | CCOCCC(N)=O.O=S(=O)(O)O |
train | pmechdb_split_0 | 0 | 19 | CC(C)[CH2:1][Br:2].[CH2:3]=[CH:4][O-:5]|(5, 4);((4, 3), 1);((1, 2), 2) | 1 | 0 | true | CC(C)[CH2:1][Br:2].[CH2:3]=[CH:4][O-:5]|(5, 4);((4, 3), 1);((1, 2), 2) | C=C[O-].CC(C)CBr | CC(C)CCC=O.[Br-] | CC(C)[CH2:1][Br:2].[CH2:3]=[CH:4][O-:5]|(5, 4);((4, 3), 1);((1, 2), 2) | C=C[O-].CC(C)CBr | CC(C)CCC=O.[Br-] | CC(C)CCC=O.[Br-] | CC(C)CCC=O.[Br-] |
train | pmechdb_split_0 | 0 | 20 | CC(=O)[O-:1].CO[Si:2](C)(C)C|(1, 2) | 1 | 0 | true | CC(=O)[O-:1].CO[Si:2](C)(C)C|(1, 2) | CC(=O)[O-].CO[Si](C)(C)C | CO[Si-](C)(C)(C)OC(C)=O | CC(=O)[O-:1].CO[Si:2](C)(C)C|(1, 2) | CC(=O)[O-].CO[Si](C)(C)C | CO[Si-](C)(C)(C)OC(C)=O | CO[Si-](C)(C)(C)OC(C)=O | CO[Si-](C)(C)(C)OC(C)=O |
train | pmechdb_split_0 | 0 | 21 | CCCCO[Si](C)(C)C.CCCC[O][Ti-:1]([O]CCCC)([O]CCCC)([O]CCCC)[OH+:2]C(C=CC=CI)CC(C)=CC(=O)OC.[OH-]|((1, 2), 2) | 1 | 0 | true | CCCCO[Si](C)(C)C.CCCC[O][Ti-:1]([O]CCCC)([O]CCCC)([O]CCCC)[OH+:2]C(C=CC=CI)CC(C)=CC(=O)OC.[OH-]|((1, 2), 2) | CCCCO[Si](C)(C)C.CCCC[O][Ti-]([O]CCCC)([O]CCCC)([O]CCCC)[OH+]C(C=CC=CI)CC(C)=CC(=O)OC.[OH-] | CCCCO[Si](C)(C)C.CCCC[O][Ti]([O]CCCC)([O]CCCC)[O]CCCC.COC(=O)C=C(C)CC(O)C=CC=CI.[OH-] | CCCC[O][Ti-:1]([O]CCCC)([O]CCCC)([O]CCCC)[OH+:2]C(C=CC=CI)CC(C)=CC(=O)OC|((1, 2), 2) | CCCC[O][Ti-]([O]CCCC)([O]CCCC)([O]CCCC)[OH+]C(C=CC=CI)CC(C)=CC(=O)OC | CCCC[O][Ti]([O]CCCC)([O]CCCC)[O]CCCC.COC(=O)C=C(C)CC(O)C=CC=CI | CCCCO[Si](C)(C)C.CCCC[O][Ti]([O]CCCC)([O]CCCC)[O]CCCC.COC(=O)C=C(C)CC(O)C=CC=CI.[OH-] | CCCC[O][Ti]([O]CCCC)([O]CCCC)[O]CCCC.COC(=O)C=C(C)CC(O)C=CC=CI |
train | pmechdb_split_0 | 0 | 22 | C[C:1](C)([NH:2]C)[OH2+:3].[Cl-]|(2, 1);((1, 3), 3) | 1 | 0 | true | C[C:1](C)([NH:2]C)[OH2+:3].[Cl-]|(2, 1);((1, 3), 3) | CNC(C)(C)[OH2+].[Cl-] | C[NH+]=C(C)C.O.[Cl-] | C[C:1](C)([NH:2]C)[OH2+:3]|(2, 1);((1, 3), 3) | CNC(C)(C)[OH2+] | C[NH+]=C(C)C.O | C[NH+]=C(C)C.O.[Cl-] | C[NH+]=C(C)C.O |
train | pmechdb_split_0 | 0 | 23 | C[C:1](C)([Cl:2])[Cl:3]|(2, 1);((1, 3), 3) | 1 | 0 | true | C[C:1](C)([Cl:2])[Cl:3]|(2, 1);((1, 3), 3) | CC(C)(Cl)Cl | CC(C)=[Cl+].[Cl-] | C[C:1](C)([Cl:2])[Cl:3]|(2, 1);((1, 3), 3) | CC(C)(Cl)Cl | CC(C)=[Cl+].[Cl-] | CC(C)=[Cl+].[Cl-] | CC(C)=[Cl+].[Cl-] |
train | pmechdb_split_0 | 0 | 24 | CO[C:1](OC)=[O:2].C[O-:3]|(3, 1);((1, 2), 2) | 1 | 0 | true | CO[C:1](OC)=[O:2].C[O-:3]|(3, 1);((1, 2), 2) | COC(=O)OC.C[O-] | COC([O-])(OC)OC | CO[C:1](OC)=[O:2].C[O-:3]|(3, 1);((1, 2), 2) | COC(=O)OC.C[O-] | COC([O-])(OC)OC | COC([O-])(OC)OC | COC([O-])(OC)OC |
train | pmechdb_split_0 | 0 | 25 | CCOC(=O)CCC(C)(O)[O+:1](CC)[H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | CCOC(=O)CCC(C)(O)[O+:1](CC)[H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1) | CCOC(=O)CCC(C)(O)[OH+]CC.O=S(=O)([O-])O | CCOC(=O)CCC(C)(O)OCC.O=S(=O)(O)O | CCOC(=O)CCC(C)(O)[O+:1](CC)[H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1) | CCOC(=O)CCC(C)(O)[OH+]CC.O=S(=O)([O-])O | CCOC(=O)CCC(C)(O)OCC.O=S(=O)(O)O | CCOC(=O)CCC(C)(O)OCC.O=S(=O)(O)O | CCOC(=O)CCC(C)(O)OCC.O=S(=O)(O)O |
train | pmechdb_split_0 | 0 | 26 | CC(=O)O[I:1]1(OC(C)=O)([O:2]C(C)=O)OC(=O)C2=C1C=CC=C2|((1, 2), 2) | 1 | 0 | true | CC(=O)O[I:1]1(OC(C)=O)([O:2]C(C)=O)OC(=O)C2=C1C=CC=C2|((1, 2), 2) | CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)C2=C1C=CC=C2 | CC(=O)O[I+]1(OC(C)=O)OC(=O)C2=C1C=CC=C2.CC(=O)[O-] | CC(=O)O[I:1]1(OC(C)=O)([O:2]C(C)=O)OC(=O)C2=C1C=CC=C2|((1, 2), 2) | CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)C2=C1C=CC=C2 | CC(=O)O[I+]1(OC(C)=O)OC(=O)C2=C1C=CC=C2.CC(=O)[O-] | CC(=O)O[I+]1(OC(C)=O)OC(=O)C2=C1C=CC=C2.CC(=O)[O-] | CC(=O)O[I+]1(OC(C)=O)OC(=O)C2=C1C=CC=C2.CC(=O)[O-] |
train | pmechdb_split_0 | 0 | 27 | CN(C)[C:1]([CH2:2][H:3])=[O:4].[NH2-:5]|(5, 3);((3, 2), 1);((1, 4), 4) | 1 | 0 | true | CN(C)[C:1]([CH2:2][H:3])=[O:4].[NH2-:5]|(5, 3);((3, 2), 1);((1, 4), 4) | CC(=O)N(C)C.[NH2-] | C=C([O-])N(C)C.N | CN(C)[C:1]([CH2:2][H:3])=[O:4].[NH2-:5]|(5, 3);((3, 2), 1);((1, 4), 4) | CC(=O)N(C)C.[NH2-] | C=C([O-])N(C)C.N | C=C([O-])N(C)C.N | C=C([O-])N(C)C.N |
train | pmechdb_split_0 | 0 | 28 | C=CC(C)=O.CO[C:1]([C:2]1=[CH:3][CH:4]([H:5])CC(CC(C)C)CC1=O)=[O:6].C[O-:7].[H][H].[Na+]|(7, 5);((5, 4), 3);((3, 2), 1);((1, 6), 6) | 1 | 0 | true | C=CC(C)=O.CO[C:1]([C:2]1=[CH:3][CH:4]([H:5])CC(CC(C)C)CC1=O)=[O:6].C[O-:7].[H][H].[Na+]|(7, 5);((5, 4), 3);((3, 2), 1);((1, 6), 6) | C=CC(C)=O.COC(=O)C1=CCCC(CC(C)C)CC1=O.C[O-].[H][H].[Na+] | C=CC(C)=O.CO.COC([O-])=C1C=CCC(CC(C)C)CC1=O.[H][H].[Na+] | CO[C:1]([C:2]1=[CH:3][CH:4]([H:5])CC(CC(C)C)CC1=O)=[O:6].C[O-:7]|(7, 5);((5, 4), 3);((3, 2), 1);((1, 6), 6) | COC(=O)C1=CCCC(CC(C)C)CC1=O.C[O-] | CO.COC([O-])=C1C=CCC(CC(C)C)CC1=O | C=CC(C)=O.CO.COC([O-])=C1C=CCC(CC(C)C)CC1=O.[H][H].[Na+] | CO.COC([O-])=C1C=CCC(CC(C)C)CC1=O |
train | pmechdb_split_0 | 0 | 29 | CCOC(=O)N[N:1]([C:2](OCC)=[OH+:3])[P:4](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|((4, 1), 2);((2, 3), 3) | 1 | 0 | true | CCOC(=O)N[N:1]([C:2](OCC)=[OH+:3])[P:4](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|((4, 1), 2);((2, 3), 3) | 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(O)OCC.COC1=CC=C(OC(CCCCC2=CC=CC=C2)C(CO[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C(=O)[O-])C=C1 | CCOC(=O)N[N:1]([C:2](OCC)=[OH+:3])[P:4](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|((4, 1), 2);((2, 3), 3) | 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(O)OCC.COC1=CC=C(OC(CCCCC2=CC=CC=C2)C(CO[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C(=O)[O-])C=C1 | CCOC(=O)NN=C(O)OCC.COC1=CC=C(OC(CCCCC2=CC=CC=C2)C(CO[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C(=O)[O-])C=C1 | CCOC(=O)NN=C(O)OCC.COC1=CC=C(OC(CCCCC2=CC=CC=C2)C(CO[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C(=O)[O-])C=C1 |
train | pmechdb_split_0 | 0 | 30 | CCC=[CH:1][Mg:2][Br].COC(=O)C(Cl)[N:3](C(=O)OCC1=CC=CC=C1)[H:4]|((2, 1), 4);((4, 3), 3) | 1 | 0 | true | CCC=[CH:1][Mg:2][Br].COC(=O)C(Cl)[N:3](C(=O)OCC1=CC=CC=C1)[H:4]|((2, 1), 4);((4, 3), 3) | CCC=[CH][Mg][Br].COC(=O)C(Cl)NC(=O)OCC1=CC=CC=C1 | C=CCC.COC(=O)C(Cl)[N-]C(=O)OCC1=CC=CC=C1.[Mg+][Br] | CCC=[CH:1][Mg:2][Br].COC(=O)C(Cl)[N:3](C(=O)OCC1=CC=CC=C1)[H:4]|((2, 1), 4);((4, 3), 3) | CCC=[CH][Mg][Br].COC(=O)C(Cl)NC(=O)OCC1=CC=CC=C1 | C=CCC.COC(=O)C(Cl)[N-]C(=O)OCC1=CC=CC=C1.[Mg+][Br] | C=CCC.COC(=O)C(Cl)[N-]C(=O)OCC1=CC=CC=C1.[Mg+][Br] | C=CCC.COC(=O)C(Cl)[N-]C(=O)OCC1=CC=CC=C1.[Mg+][Br] |
train | pmechdb_split_0 | 0 | 31 | C[O:1]C.C[Si:2](C)(C)Cl|(1, 2) | 1 | 0 | true | C[O:1]C.C[Si:2](C)(C)Cl|(1, 2) | COC.C[Si](C)(C)Cl | C[O+](C)[Si-](C)(C)(C)Cl | C[O:1]C.C[Si:2](C)(C)Cl|(1, 2) | COC.C[Si](C)(C)Cl | C[O+](C)[Si-](C)(C)(C)Cl | C[O+](C)[Si-](C)(C)(C)Cl | C[O+](C)[Si-](C)(C)(C)Cl |
train | pmechdb_split_0 | 0 | 32 | C[C+:1](C)C.C[Si](C)(C)C=[C:2]=[CH2:3]|((2, 3), 1) | 1 | 0 | true | C[C+:1](C)C.C[Si](C)(C)C=[C:2]=[CH2:3]|((2, 3), 1) | C=C=C[Si](C)(C)C.C[C+](C)C | CC(C)(C)C[C+]=C[Si](C)(C)C | C[C+:1](C)C.C[Si](C)(C)C=[C:2]=[CH2:3]|((2, 3), 1) | C=C=C[Si](C)(C)C.C[C+](C)C | CC(C)(C)C[C+]=C[Si](C)(C)C | CC(C)(C)C[C+]=C[Si](C)(C)C | CC(C)(C)C[C+]=C[Si](C)(C)C |
train | pmechdb_split_0 | 0 | 33 | CC[O+:1](C(OC)C(C)C)[H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | CC[O+:1](C(OC)C(C)C)[H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1) | CC[OH+]C(OC)C(C)C.O=S(=O)([O-])O | CCOC(OC)C(C)C.O=S(=O)(O)O | CC[O+:1](C(OC)C(C)C)[H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1) | CC[OH+]C(OC)C(C)C.O=S(=O)([O-])O | CCOC(OC)C(C)C.O=S(=O)(O)O | CCOC(OC)C(C)C.O=S(=O)(O)O | CCOC(OC)C(C)C.O=S(=O)(O)O |
train | pmechdb_split_0 | 0 | 34 | CO.COC(CC1=CC(Br)=CC=C1)=[O+:1][H:2].[Cl-].[OH2:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | CO.COC(CC1=CC(Br)=CC=C1)=[O+:1][H:2].[Cl-].[OH2:3]|(3, 2);((2, 1), 1) | CO.COC(=[OH+])CC1=CC(Br)=CC=C1.O.[Cl-] | CO.COC(=O)CC1=CC(Br)=CC=C1.[Cl-].[OH3+] | COC(CC1=CC(Br)=CC=C1)=[O+:1][H:2].[OH2:3]|(3, 2);((2, 1), 1) | COC(=[OH+])CC1=CC(Br)=CC=C1.O | COC(=O)CC1=CC(Br)=CC=C1.[OH3+] | CO.COC(=O)CC1=CC(Br)=CC=C1.[Cl-].[OH3+] | COC(=O)CC1=CC(Br)=CC=C1.[OH3+] |
train | pmechdb_split_0 | 0 | 35 | C[C:1](C)=[O+:2]C.[OH2:3]|(3, 1);((1, 2), 2) | 1 | 0 | true | C[C:1](C)=[O+:2]C.[OH2:3]|(3, 1);((1, 2), 2) | C[O+]=C(C)C.O | COC(C)(C)[OH2+] | C[C:1](C)=[O+:2]C.[OH2:3]|(3, 1);((1, 2), 2) | C[O+]=C(C)C.O | COC(C)(C)[OH2+] | COC(C)(C)[OH2+] | COC(C)(C)[OH2+] |
train | pmechdb_split_0 | 0 | 36 | C=C1CCCCC1(CC(CC)[OH:1])C[C:2](O)=[OH+:3]|(1, 2);((2, 3), 3) | 1 | 0 | true | C=C1CCCCC1(CC(CC)[OH:1])C[C:2](O)=[OH+:3]|(1, 2);((2, 3), 3) | C=C1CCCCC1(CC(O)=[OH+])CC(O)CC | C=C1CCCCC12CC(CC)[OH+]C(O)(O)C2 | C=C1CCCCC1(CC(CC)[OH:1])C[C:2](O)=[OH+:3]|(1, 2);((2, 3), 3) | C=C1CCCCC1(CC(O)=[OH+])CC(O)CC | C=C1CCCCC12CC(CC)[OH+]C(O)(O)C2 | C=C1CCCCC12CC(CC)[OH+]C(O)(O)C2 | C=C1CCCCC12CC(CC)[OH+]C(O)(O)C2 |
train | pmechdb_split_0 | 0 | 37 | CCC(C)I.CCCCCCC#C[CH:1]1[CH:2]([Li:3])CCC[O:4]1|((3, 2), 1);((1, 4), 4) | 1 | 0 | true | CCC(C)I.CCCCCCC#C[CH:1]1[CH:2]([Li:3])CCC[O:4]1|((3, 2), 1);((1, 4), 4) | CCC(C)I.[Li][CH]1CCCOC1C#CCCCCCC | CCC(C)I.CCCCCCC#CC=CCCC[O-].[Li+] | CCCCCCC#C[CH:1]1[CH:2]([Li:3])CCC[O:4]1|((3, 2), 1);((1, 4), 4) | [Li][CH]1CCCOC1C#CCCCCCC | CCCCCCC#CC=CCCC[O-].[Li+] | CCC(C)I.CCCCCCC#CC=CCCC[O-].[Li+] | CCCCCCC#CC=CCCC[O-].[Li+] |
train | pmechdb_split_0 | 0 | 38 | CCOCC(=O)NC1=C(NCC(C)(C)O)C2=C(C=CC=C2)[N-:1][C:2]1([NH3+])[Cl:3]|(1, 2);((2, 3), 3) | 1 | 0 | true | CCOCC(=O)NC1=C(NCC(C)(C)O)C2=C(C=CC=C2)[N-:1][C:2]1([NH3+])[Cl:3]|(1, 2);((2, 3), 3) | CCOCC(=O)NC1=C(NCC(C)(C)O)C2=C(C=CC=C2)[N-]C1([NH3+])Cl | CCOCC(=O)NC1=C(NCC(C)(C)O)C2=C(C=CC=C2)N=C1[NH3+].[Cl-] | CCOCC(=O)NC1=C(NCC(C)(C)O)C2=C(C=CC=C2)[N-:1][C:2]1([NH3+])[Cl:3]|(1, 2);((2, 3), 3) | CCOCC(=O)NC1=C(NCC(C)(C)O)C2=C(C=CC=C2)[N-]C1([NH3+])Cl | CCOCC(=O)NC1=C(NCC(C)(C)O)C2=C(C=CC=C2)N=C1[NH3+].[Cl-] | CCOCC(=O)NC1=C(NCC(C)(C)O)C2=C(C=CC=C2)N=C1[NH3+].[Cl-] | CCOCC(=O)NC1=C(NCC(C)(C)O)C2=C(C=CC=C2)N=C1[NH3+].[Cl-] |
train | pmechdb_split_0 | 0 | 39 | CC1=CC=C(S(=O)(=O)[O-])C=C1.CCC1=CC(C)=C([S+:1]2C[CH:2]2C)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[CH:2]2C)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(SCC(C)[NH3+])C(C)=C1.CO | CCC1=CC(C)=C([S+:1]2C[CH:2]2C)C(C)=C1.[NH3:3]|(3, 2);((2, 1), 1) | CCC1=CC(C)=C([S+]2CC2C)C(C)=C1.N | CCC1=CC(C)=C(SCC(C)[NH3+])C(C)=C1 | CC1=CC=C(S(=O)(=O)[O-])C=C1.CCC1=CC(C)=C(SCC(C)[NH3+])C(C)=C1.CO | CCC1=CC(C)=C(SCC(C)[NH3+])C(C)=C1 |
train | pmechdb_split_0 | 0 | 40 | CO[C:1](O)=[NH2+:2].[OH2:3]|(3, 1);((1, 2), 2) | 1 | 0 | true | CO[C:1](O)=[NH2+:2].[OH2:3]|(3, 1);((1, 2), 2) | COC(=[NH2+])O.O | COC(N)(O)[OH2+] | CO[C:1](O)=[NH2+:2].[OH2:3]|(3, 1);((1, 2), 2) | COC(=[NH2+])O.O | COC(N)(O)[OH2+] | COC(N)(O)[OH2+] | COC(N)(O)[OH2+] |
train | pmechdb_split_0 | 0 | 41 | CCOC(=O)N[N:1]([C:2](OCC)=[OH+:3])[P:4](OCC1=C(Br)C(OC)=C2C(=C1)C=C(OC)C=C2OC)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.COC1=CC(OC)=C2C(=C1)C=C(OCC1=CC=CC=C1)C(C(=O)[O-])=C2OC|((4, 1), 2);((2, 3), 3) | 1 | 0 | true | CCOC(=O)N[N:1]([C:2](OCC)=[OH+:3])[P:4](OCC1=C(Br)C(OC)=C2C(=C1)C=C(OC)C=C2OC)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.COC1=CC(OC)=C2C(=C1)C=C(OCC1=CC=CC=C1)C(C(=O)[O-])=C2OC|((4, 1), 2);((2, 3), 3) | CCOC(=O)NN(C(=[OH+])OCC)P(OCC1=C(Br)C(OC)=C2C(OC)=CC(OC)=CC2=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.COC1=CC(OC)=C2C(OC)=C(C(=O)[O-])C(OCC3=CC=CC=C3)=CC2=C1 | CCOC(=O)NN=C(O)OCC.COC1=CC(OC)=C2C(OC)=C(C(=O)[O-])C(OCC3=CC=CC=C3)=CC2=C1.COC1=CC2=CC(CO[P+](C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C3)=C(Br)C(OC)=C2C(OC)=C1 | CCOC(=O)N[N:1]([C:2](OCC)=[OH+:3])[P:4](OCC1=C(Br)C(OC)=C2C(=C1)C=C(OC)C=C2OC)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1|((4, 1), 2);((2, 3), 3) | CCOC(=O)NN(C(=[OH+])OCC)P(OCC1=C(Br)C(OC)=C2C(OC)=CC(OC)=CC2=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | CCOC(=O)NN=C(O)OCC.COC1=CC2=CC(CO[P+](C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C3)=C(Br)C(OC)=C2C(OC)=C1 | CCOC(=O)NN=C(O)OCC.COC1=CC(OC)=C2C(OC)=C(C(=O)[O-])C(OCC3=CC=CC=C3)=CC2=C1.COC1=CC2=CC(CO[P+](C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C3)=C(Br)C(OC)=C2C(OC)=C1 | CCOC(=O)NN=C(O)OCC.COC1=CC2=CC(CO[P+](C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C3)=C(Br)C(OC)=C2C(OC)=C1 |
train | pmechdb_split_0 | 0 | 42 | CN[CH:1]=[NH+:2]C.[Cl-].[OH2:3]|(3, 1);((1, 2), 2) | 1 | 0 | true | CN[CH:1]=[NH+:2]C.[Cl-].[OH2:3]|(3, 1);((1, 2), 2) | CNC=[NH+]C.O.[Cl-] | CNC([OH2+])NC.[Cl-] | CN[CH:1]=[NH+:2]C.[OH2:3]|(3, 1);((1, 2), 2) | CNC=[NH+]C.O | CNC([OH2+])NC | CNC([OH2+])NC.[Cl-] | CNC([OH2+])NC |
train | pmechdb_split_0 | 0 | 43 | C[C:1](C)([O:2]C)[Cl:3]|(2, 1);((1, 3), 3) | 1 | 0 | true | C[C:1](C)([O:2]C)[Cl:3]|(2, 1);((1, 3), 3) | COC(C)(C)Cl | C[O+]=C(C)C.[Cl-] | C[C:1](C)([O:2]C)[Cl:3]|(2, 1);((1, 3), 3) | COC(C)(C)Cl | C[O+]=C(C)C.[Cl-] | C[O+]=C(C)C.[Cl-] | C[O+]=C(C)C.[Cl-] |
train | pmechdb_split_0 | 0 | 44 | C=CCC(O)CC1CC(O[Si](C)(C)C(C)(C)C)CC(CC2=C(C(=O)OC(NC3CCCCC3)=[N:1]C3CCCCC3)C(OC)=CC=C2)O1.CN(C)C1=CC=[N+:2]([H:3])C=C1|(1, 3);((3, 2), 2) | 1 | 0 | true | C=CCC(O)CC1CC(O[Si](C)(C)C(C)(C)C)CC(CC2=C(C(=O)OC(NC3CCCCC3)=[N:1]C3CCCCC3)C(OC)=CC=C2)O1.CN(C)C1=CC=[N+:2]([H:3])C=C1|(1, 3);((3, 2), 2) | C=CCC(O)CC1CC(O[Si](C)(C)C(C)(C)C)CC(CC2=CC=CC(OC)=C2C(=O)OC(=NC2CCCCC2)NC2CCCCC2)O1.CN(C)C1=CC=[NH+]C=C1 | C=CCC(O)CC1CC(O[Si](C)(C)C(C)(C)C)CC(CC2=CC=CC(OC)=C2C(=O)OC(NC2CCCCC2)=[NH+]C2CCCCC2)O1.CN(C)C1=CC=NC=C1 | C=CCC(O)CC1CC(O[Si](C)(C)C(C)(C)C)CC(CC2=C(C(=O)OC(NC3CCCCC3)=[N:1]C3CCCCC3)C(OC)=CC=C2)O1.CN(C)C1=CC=[N+:2]([H:3])C=C1|(1, 3);((3, 2), 2) | C=CCC(O)CC1CC(O[Si](C)(C)C(C)(C)C)CC(CC2=CC=CC(OC)=C2C(=O)OC(=NC2CCCCC2)NC2CCCCC2)O1.CN(C)C1=CC=[NH+]C=C1 | C=CCC(O)CC1CC(O[Si](C)(C)C(C)(C)C)CC(CC2=CC=CC(OC)=C2C(=O)OC(NC2CCCCC2)=[NH+]C2CCCCC2)O1.CN(C)C1=CC=NC=C1 | C=CCC(O)CC1CC(O[Si](C)(C)C(C)(C)C)CC(CC2=CC=CC(OC)=C2C(=O)OC(NC2CCCCC2)=[NH+]C2CCCCC2)O1.CN(C)C1=CC=NC=C1 | C=CCC(O)CC1CC(O[Si](C)(C)C(C)(C)C)CC(CC2=CC=CC(OC)=C2C(=O)OC(NC2CCCCC2)=[NH+]C2CCCCC2)O1.CN(C)C1=CC=NC=C1 |
train | pmechdb_split_0 | 0 | 45 | C[S+:1](C)Br.[Br-:2]|(2, 1) | 1 | 0 | true | C[S+:1](C)Br.[Br-:2]|(2, 1) | C[S+](C)Br.[Br-] | CS(C)(Br)Br | C[S+:1](C)Br.[Br-:2]|(2, 1) | C[S+](C)Br.[Br-] | CS(C)(Br)Br | CS(C)(Br)Br | CS(C)(Br)Br |
train | pmechdb_split_0 | 0 | 46 | COC1=CC2=C(C=C1)C(C[C:1](OC(C)C)=[O:2])[N:3]([C:4]1=[CH:5]CCC1)CC2.O.O=C(O)C(F)(F)F|(3, 4);((4, 5), 1);((1, 2), 2) | 1 | 0 | true | COC1=CC2=C(C=C1)C(C[C:1](OC(C)C)=[O:2])[N:3]([C:4]1=[CH:5]CCC1)CC2.O.O=C(O)C(F)(F)F|(3, 4);((4, 5), 1);((1, 2), 2) | COC1=CC2=C(C=C1)C(CC(=O)OC(C)C)N(C1=CCCC1)CC2.O.O=C(O)C(F)(F)F | COC1=CC2=C(C=C1)C1CC([O-])(OC(C)C)C3CCCC3=[N+]1CC2.O.O=C(O)C(F)(F)F | COC1=CC2=C(C=C1)C(C[C:1](OC(C)C)=[O:2])[N:3]([C:4]1=[CH:5]CCC1)CC2|(3, 4);((4, 5), 1);((1, 2), 2) | COC1=CC2=C(C=C1)C(CC(=O)OC(C)C)N(C1=CCCC1)CC2 | COC1=CC2=C(C=C1)C1CC([O-])(OC(C)C)C3CCCC3=[N+]1CC2 | COC1=CC2=C(C=C1)C1CC([O-])(OC(C)C)C3CCCC3=[N+]1CC2.O.O=C(O)C(F)(F)F | COC1=CC2=C(C=C1)C1CC([O-])(OC(C)C)C3CCCC3=[N+]1CC2 |
train | pmechdb_split_0 | 0 | 47 | CC1CCCC(C2=CC=CC=C2)[C:1](C2=CC=CC=C2)=[CH:2]1.[H:3][Br:4]|((1, 2), 3);((3, 4), 4) | 1 | 0 | true | CC1CCCC(C2=CC=CC=C2)[C:1](C2=CC=CC=C2)=[CH:2]1.[H:3][Br:4]|((1, 2), 3);((3, 4), 4) | Br.CC1C=C(C2=CC=CC=C2)C(C2=CC=CC=C2)CCC1 | CC1CCCC(C2=CC=CC=C2)[C+](C2=CC=CC=C2)C1.[Br-] | CC1CCCC(C2=CC=CC=C2)[C:1](C2=CC=CC=C2)=[CH:2]1.[H:3][Br:4]|((1, 2), 3);((3, 4), 4) | Br.CC1C=C(C2=CC=CC=C2)C(C2=CC=CC=C2)CCC1 | CC1CCCC(C2=CC=CC=C2)[C+](C2=CC=CC=C2)C1.[Br-] | CC1CCCC(C2=CC=CC=C2)[C+](C2=CC=CC=C2)C1.[Br-] | CC1CCCC(C2=CC=CC=C2)[C+](C2=CC=CC=C2)C1.[Br-] |
train | pmechdb_split_0 | 0 | 48 | C[CH:1]=[O+:2]C.[I-:3]|(3, 1);((1, 2), 2) | 1 | 0 | true | C[CH:1]=[O+:2]C.[I-:3]|(3, 1);((1, 2), 2) | CC=[O+]C.[I-] | COC(C)I | C[CH:1]=[O+:2]C.[I-:3]|(3, 1);((1, 2), 2) | CC=[O+]C.[I-] | COC(C)I | COC(C)I | COC(C)I |
train | pmechdb_split_0 | 0 | 49 | CCC(C)CC(C)[O-:1].[H:2][OH2+:3]|(1, 2);((2, 3), 3) | 1 | 0 | true | CCC(C)CC(C)[O-:1].[H:2][OH2+:3]|(1, 2);((2, 3), 3) | CCC(C)CC(C)[O-].[OH3+] | CCC(C)CC(C)O.O | CCC(C)CC(C)[O-:1].[H:2][OH2+:3]|(1, 2);((2, 3), 3) | CCC(C)CC(C)[O-].[OH3+] | CCC(C)CC(C)O.O | CCC(C)CC(C)O.O | CCC(C)CC(C)O.O |
train | pmechdb_split_0 | 0 | 50 | OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1CCC(=[O+:1][H:2])CC1.[OH2:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1CCC(=[O+:1][H:2])CC1.[OH2:3]|(3, 2);((2, 1), 1) | O.OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1CCC(=[OH+])CC1 | O=C1CCC(C(O)(C2=CC=CC=C2)C2=CC=CC=C2)CC1.[OH3+] | OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1CCC(=[O+:1][H:2])CC1.[OH2:3]|(3, 2);((2, 1), 1) | O.OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1CCC(=[OH+])CC1 | O=C1CCC(C(O)(C2=CC=CC=C2)C2=CC=CC=C2)CC1.[OH3+] | O=C1CCC(C(O)(C2=CC=CC=C2)C2=CC=CC=C2)CC1.[OH3+] | O=C1CCC(C(O)(C2=CC=CC=C2)C2=CC=CC=C2)CC1.[OH3+] |
train | pmechdb_split_0 | 0 | 51 | CCC(C=O)(CCCNC(=O)CCl)CCC(=O)CC1=C(NC(=O)[O:1][H:2])C=CC=C1.C[C+](C)C.O=C(C(F)(F)F)[O-:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | CCC(C=O)(CCCNC(=O)CCl)CCC(=O)CC1=C(NC(=O)[O:1][H:2])C=CC=C1.C[C+](C)C.O=C(C(F)(F)F)[O-:3]|(3, 2);((2, 1), 1) | CCC(C=O)(CCCNC(=O)CCl)CCC(=O)CC1=C(NC(=O)O)C=CC=C1.C[C+](C)C.O=C([O-])C(F)(F)F | CCC(C=O)(CCCNC(=O)CCl)CCC(=O)CC1=C(NC(=O)[O-])C=CC=C1.C[C+](C)C.O=C(O)C(F)(F)F | CCC(C=O)(CCCNC(=O)CCl)CCC(=O)CC1=C(NC(=O)[O:1][H:2])C=CC=C1.O=C(C(F)(F)F)[O-:3]|(3, 2);((2, 1), 1) | CCC(C=O)(CCCNC(=O)CCl)CCC(=O)CC1=C(NC(=O)O)C=CC=C1.O=C([O-])C(F)(F)F | CCC(C=O)(CCCNC(=O)CCl)CCC(=O)CC1=C(NC(=O)[O-])C=CC=C1.O=C(O)C(F)(F)F | CCC(C=O)(CCCNC(=O)CCl)CCC(=O)CC1=C(NC(=O)[O-])C=CC=C1.C[C+](C)C.O=C(O)C(F)(F)F | CCC(C=O)(CCCNC(=O)CCl)CCC(=O)CC1=C(NC(=O)[O-])C=CC=C1.O=C(O)C(F)(F)F |
train | pmechdb_split_0 | 0 | 52 | CC(C)C(N)C(=O)[O-].CC1=C2CCC(=O)C2(C)CC[C:1]1([NH2+:2]C(C(=O)O)C(C)C)[OH:3]|(3, 1);((1, 2), 2) | 1 | 0 | true | CC(C)C(N)C(=O)[O-].CC1=C2CCC(=O)C2(C)CC[C:1]1([NH2+:2]C(C(=O)O)C(C)C)[OH:3]|(3, 1);((1, 2), 2) | CC(C)C(N)C(=O)[O-].CC1=C2CCC(=O)C2(C)CCC1(O)[NH2+]C(C(=O)O)C(C)C | CC(C)C(N)C(=O)O.CC(C)C(N)C(=O)[O-].CC1=C2CCC(=O)C2(C)CCC1=[OH+] | CC1=C2CCC(=O)C2(C)CC[C:1]1([NH2+:2]C(C(=O)O)C(C)C)[OH:3]|(3, 1);((1, 2), 2) | CC1=C2CCC(=O)C2(C)CCC1(O)[NH2+]C(C(=O)O)C(C)C | CC(C)C(N)C(=O)O.CC1=C2CCC(=O)C2(C)CCC1=[OH+] | CC(C)C(N)C(=O)O.CC(C)C(N)C(=O)[O-].CC1=C2CCC(=O)C2(C)CCC1=[OH+] | CC(C)C(N)C(=O)O.CC1=C2CCC(=O)C2(C)CCC1=[OH+] |
train | pmechdb_split_0 | 0 | 53 | O[C:1](C1CCCCC1)([NH3+:2])[OH:3]|(3, 1);((1, 2), 2) | 1 | 0 | true | O[C:1](C1CCCCC1)([NH3+:2])[OH:3]|(3, 1);((1, 2), 2) | [NH3+]C(O)(O)C1CCCCC1 | N.OC(=[OH+])C1CCCCC1 | O[C:1](C1CCCCC1)([NH3+:2])[OH:3]|(3, 1);((1, 2), 2) | [NH3+]C(O)(O)C1CCCCC1 | N.OC(=[OH+])C1CCCCC1 | N.OC(=[OH+])C1CCCCC1 | N.OC(=[OH+])C1CCCCC1 |
train | pmechdb_split_0 | 0 | 54 | CC(N)(O)[OH+:1][H:2].[OH2:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | CC(N)(O)[OH+:1][H:2].[OH2:3]|(3, 2);((2, 1), 1) | CC(N)(O)[OH2+].O | CC(N)(O)O.[OH3+] | CC(N)(O)[OH+:1][H:2].[OH2:3]|(3, 2);((2, 1), 1) | CC(N)(O)[OH2+].O | CC(N)(O)O.[OH3+] | CC(N)(O)O.[OH3+] | CC(N)(O)O.[OH3+] |
train | pmechdb_split_0 | 0 | 55 | CC(=O)O.CC(C)C1CC2CC3CC2C1CC3(C)[N+:1]#[CH:2].O=S(=O)([O-])O.[Na+].[OH2:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | CC(=O)O.CC(C)C1CC2CC3CC2C1CC3(C)[N+:1]#[CH:2].O=S(=O)([O-])O.[Na+].[OH2:3]|(3, 2);((2, 1), 1) | C#[N+]C1(C)CC2C(C(C)C)CC3CC1CC32.CC(=O)O.O.O=S(=O)([O-])O.[Na+] | CC(=O)O.CC(C)C1CC2CC3CC2C1CC3(C)N=C[OH2+].O=S(=O)([O-])O.[Na+] | CC(C)C1CC2CC3CC2C1CC3(C)[N+:1]#[CH:2].[OH2:3]|(3, 2);((2, 1), 1) | C#[N+]C1(C)CC2C(C(C)C)CC3CC1CC32.O | CC(C)C1CC2CC3CC2C1CC3(C)N=C[OH2+] | CC(=O)O.CC(C)C1CC2CC3CC2C1CC3(C)N=C[OH2+].O=S(=O)([O-])O.[Na+] | CC(C)C1CC2CC3CC2C1CC3(C)N=C[OH2+] |
train | pmechdb_split_0 | 0 | 56 | CC(=O)[O:1][H:2].CCC(C1=C([O-])OC(C)(C)OC1=O)[N:3](C)CC(=O)O|(3, 2);((2, 1), 1) | 1 | 0 | true | CC(=O)[O:1][H:2].CCC(C1=C([O-])OC(C)(C)OC1=O)[N:3](C)CC(=O)O|(3, 2);((2, 1), 1) | CC(=O)O.CCC(C1=C([O-])OC(C)(C)OC1=O)N(C)CC(=O)O | CC(=O)[O-].CCC(C1=C([O-])OC(C)(C)OC1=O)[NH+](C)CC(=O)O | CC(=O)[O:1][H:2].CCC(C1=C([O-])OC(C)(C)OC1=O)[N:3](C)CC(=O)O|(3, 2);((2, 1), 1) | CC(=O)O.CCC(C1=C([O-])OC(C)(C)OC1=O)N(C)CC(=O)O | CC(=O)[O-].CCC(C1=C([O-])OC(C)(C)OC1=O)[NH+](C)CC(=O)O | CC(=O)[O-].CCC(C1=C([O-])OC(C)(C)OC1=O)[NH+](C)CC(=O)O | CC(=O)[O-].CCC(C1=C([O-])OC(C)(C)OC1=O)[NH+](C)CC(=O)O |
train | pmechdb_split_0 | 0 | 57 | CC[C:1]([N+]1=CN(C)C=C1)([O-:2])[O:3]C1=CC=C([N+](=O)[O-])C=C1|(2, 1);((1, 3), 3) | 1 | 0 | true | CC[C:1]([N+]1=CN(C)C=C1)([O-:2])[O:3]C1=CC=C([N+](=O)[O-])C=C1|(2, 1);((1, 3), 3) | CCC([O-])(OC1=CC=C([N+](=O)[O-])C=C1)[N+]1=CN(C)C=C1 | CCC(=O)[N+]1=CN(C)C=C1.O=[N+]([O-])C1=CC=C([O-])C=C1 | CC[C:1]([N+]1=CN(C)C=C1)([O-:2])[O:3]C1=CC=C([N+](=O)[O-])C=C1|(2, 1);((1, 3), 3) | CCC([O-])(OC1=CC=C([N+](=O)[O-])C=C1)[N+]1=CN(C)C=C1 | CCC(=O)[N+]1=CN(C)C=C1.O=[N+]([O-])C1=CC=C([O-])C=C1 | CCC(=O)[N+]1=CN(C)C=C1.O=[N+]([O-])C1=CC=C([O-])C=C1 | CCC(=O)[N+]1=CN(C)C=C1.O=[N+]([O-])C1=CC=C([O-])C=C1 |
train | pmechdb_split_0 | 0 | 58 | C[CH:1]=[O:2].N#[C-:3]|(3, 1);((1, 2), 2) | 1 | 0 | true | C[CH:1]=[O:2].N#[C-:3]|(3, 1);((1, 2), 2) | CC=O.[C-]#N | CC([O-])C#N | C[CH:1]=[O:2].N#[C-:3]|(3, 1);((1, 2), 2) | CC=O.[C-]#N | CC([O-])C#N | CC([O-])C#N | CC([O-])C#N |
train | pmechdb_split_0 | 0 | 59 | CC1=C(CCO)SC=[N+]1CC1=CC=C(CC[N+]2=C(C(CCCOCC3=CC=CC=C3)(C(C3=CC=CO3)[CH:1]=[C:2](C3=NC=CC=C3)[O-:3])[O:4][H:5])SC(CCO)=C2C)C=C1.CCO.CC[NH+](CC)CC.[Br-]|(3, 2);((2, 1), 5);((5, 4), 4) | 1 | 0 | true | CC1=C(CCO)SC=[N+]1CC1=CC=C(CC[N+]2=C(C(CCCOCC3=CC=CC=C3)(C(C3=CC=CO3)[CH:1]=[C:2](C3=NC=CC=C3)[O-:3])[O:4][H:5])SC(CCO)=C2C)C=C1.CCO.CC[NH+](CC)CC.[Br-]|(3, 2);((2, 1), 5);((5, 4), 4) | CC1=C(CCO)SC=[N+]1CC1=CC=C(CC[N+]2=C(C(O)(CCCOCC3=CC=CC=C3)C(C=C([O-])C3=NC=CC=C3)C3=CC=CO3)SC(CCO)=C2C)C=C1.CCO.CC[NH+](CC)CC.[Br-] | CC1=C(CCO)SC=[N+]1CC1=CC=C(CC[N+]2=C(C([O-])(CCCOCC3=CC=CC=C3)C(CC(=O)C3=NC=CC=C3)C3=CC=CO3)SC(CCO)=C2C)C=C1.CCO.CC[NH+](CC)CC.[Br-] | CC1=C(CCO)SC=[N+]1CC1=CC=C(CC[N+]2=C(C(CCCOCC3=CC=CC=C3)(C(C3=CC=CO3)[CH:1]=[C:2](C3=NC=CC=C3)[O-:3])[O:4][H:5])SC(CCO)=C2C)C=C1|(3, 2);((2, 1), 5);((5, 4), 4) | CC1=C(CCO)SC=[N+]1CC1=CC=C(CC[N+]2=C(C(O)(CCCOCC3=CC=CC=C3)C(C=C([O-])C3=NC=CC=C3)C3=CC=CO3)SC(CCO)=C2C)C=C1 | CC1=C(CCO)SC=[N+]1CC1=CC=C(CC[N+]2=C(C([O-])(CCCOCC3=CC=CC=C3)C(CC(=O)C3=NC=CC=C3)C3=CC=CO3)SC(CCO)=C2C)C=C1 | CC1=C(CCO)SC=[N+]1CC1=CC=C(CC[N+]2=C(C([O-])(CCCOCC3=CC=CC=C3)C(CC(=O)C3=NC=CC=C3)C3=CC=CO3)SC(CCO)=C2C)C=C1.CCO.CC[NH+](CC)CC.[Br-] | CC1=C(CCO)SC=[N+]1CC1=CC=C(CC[N+]2=C(C([O-])(CCCOCC3=CC=CC=C3)C(CC(=O)C3=NC=CC=C3)C3=CC=CO3)SC(CCO)=C2C)C=C1 |
train | pmechdb_split_0 | 0 | 60 | CC(C)(NO)[OH:1].O[NH2+:2][H:3]|(1, 3);((3, 2), 2) | 1 | 0 | true | CC(C)(NO)[OH:1].O[NH2+:2][H:3]|(1, 3);((3, 2), 2) | CC(C)(O)NO.[NH3+]O | CC(C)([OH2+])NO.NO | CC(C)(NO)[OH:1].O[NH2+:2][H:3]|(1, 3);((3, 2), 2) | CC(C)(O)NO.[NH3+]O | CC(C)([OH2+])NO.NO | CC(C)([OH2+])NO.NO | CC(C)([OH2+])NO.NO |
train | pmechdb_split_0 | 0 | 61 | C1CCC([OH:1])CC1.C=CC#N.[H:2][OH2+:3]|(1, 2);((2, 3), 3) | 1 | 0 | true | C1CCC([OH:1])CC1.C=CC#N.[H:2][OH2+:3]|(1, 2);((2, 3), 3) | C=CC#N.OC1CCCCC1.[OH3+] | C=CC#N.O.[OH2+]C1CCCCC1 | C1CCC([OH:1])CC1.[H:2][OH2+:3]|(1, 2);((2, 3), 3) | OC1CCCCC1.[OH3+] | O.[OH2+]C1CCCCC1 | C=CC#N.O.[OH2+]C1CCCCC1 | O.[OH2+]C1CCCCC1 |
train | pmechdb_split_0 | 0 | 62 | CC(OP(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)[O:1][H:2])(C(=O)C1CCCC2=C(C=CC=C2)C1=O)C1=CC=CC=C1.[OH-:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | CC(OP(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)[O:1][H:2])(C(=O)C1CCCC2=C(C=CC=C2)C1=O)C1=CC=CC=C1.[OH-:3]|(3, 2);((2, 1), 1) | CC(OP(O)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)(C(=O)C1CCCC2=C(C=CC=C2)C1=O)C1=CC=CC=C1.[OH-] | CC(OP([O-])(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)(C(=O)C1CCCC2=C(C=CC=C2)C1=O)C1=CC=CC=C1.O | CC(OP(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)[O:1][H:2])(C(=O)C1CCCC2=C(C=CC=C2)C1=O)C1=CC=CC=C1.[OH-:3]|(3, 2);((2, 1), 1) | CC(OP(O)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)(C(=O)C1CCCC2=C(C=CC=C2)C1=O)C1=CC=CC=C1.[OH-] | CC(OP([O-])(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)(C(=O)C1CCCC2=C(C=CC=C2)C1=O)C1=CC=CC=C1.O | CC(OP([O-])(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)(C(=O)C1CCCC2=C(C=CC=C2)C1=O)C1=CC=CC=C1.O | CC(OP([O-])(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)(C(=O)C1CCCC2=C(C=CC=C2)C1=O)C1=CC=CC=C1.O |
train | pmechdb_split_0 | 0 | 63 | COCC[CH:1]=[CH2:2].[H:3][Br:4]|((1, 2), 3);((3, 4), 4) | 1 | 0 | true | COCC[CH:1]=[CH2:2].[H:3][Br:4]|((1, 2), 3);((3, 4), 4) | Br.C=CCCOC | C[CH+]CCOC.[Br-] | COCC[CH:1]=[CH2:2].[H:3][Br:4]|((1, 2), 3);((3, 4), 4) | Br.C=CCCOC | C[CH+]CCOC.[Br-] | C[CH+]CCOC.[Br-] | C[CH+]CCOC.[Br-] |
train | pmechdb_split_0 | 0 | 64 | CC(=O)[O-:1].O=C(O)C[NH+:2](C(O)(CCC(=O)C1=CC=CO1)C1=CC=CC=C1)[H:3]|(1, 3);((3, 2), 2) | 1 | 0 | true | CC(=O)[O-:1].O=C(O)C[NH+:2](C(O)(CCC(=O)C1=CC=CO1)C1=CC=CC=C1)[H:3]|(1, 3);((3, 2), 2) | CC(=O)[O-].O=C(O)C[NH2+]C(O)(CCC(=O)C1=CC=CO1)C1=CC=CC=C1 | CC(=O)O.O=C(O)CNC(O)(CCC(=O)C1=CC=CO1)C1=CC=CC=C1 | CC(=O)[O-:1].O=C(O)C[NH+:2](C(O)(CCC(=O)C1=CC=CO1)C1=CC=CC=C1)[H:3]|(1, 3);((3, 2), 2) | CC(=O)[O-].O=C(O)C[NH2+]C(O)(CCC(=O)C1=CC=CO1)C1=CC=CC=C1 | CC(=O)O.O=C(O)CNC(O)(CCC(=O)C1=CC=CO1)C1=CC=CC=C1 | CC(=O)O.O=C(O)CNC(O)(CCC(=O)C1=CC=CO1)C1=CC=CC=C1 | CC(=O)O.O=C(O)CNC(O)(CCC(=O)C1=CC=CO1)C1=CC=CC=C1 |
train | pmechdb_split_0 | 0 | 65 | CC[O+:1](C(C)(O)Cl)[H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | CC[O+:1](C(C)(O)Cl)[H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1) | CC[OH+]C(C)(O)Cl.O=S(=O)([O-])O | CCOC(C)(O)Cl.O=S(=O)(O)O | CC[O+:1](C(C)(O)Cl)[H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1) | CC[OH+]C(C)(O)Cl.O=S(=O)([O-])O | CCOC(C)(O)Cl.O=S(=O)(O)O | CCOC(C)(O)Cl.O=S(=O)(O)O | CCOC(C)(O)Cl.O=S(=O)(O)O |
train | pmechdb_split_0 | 0 | 66 | CC(Br)C[OH:1].C[CH:2]([H:3])[CH+:4]O|(1, 3);((3, 2), 4) | 1 | 0 | true | CC(Br)C[OH:1].C[CH:2]([H:3])[CH+:4]O|(1, 3);((3, 2), 4) | CC(Br)CO.CC[CH+]O | CC(Br)C[OH2+].CC=CO | CC(Br)C[OH:1].C[CH:2]([H:3])[CH+:4]O|(1, 3);((3, 2), 4) | CC(Br)CO.CC[CH+]O | CC(Br)C[OH2+].CC=CO | CC(Br)C[OH2+].CC=CO | CC(Br)C[OH2+].CC=CO |
train | pmechdb_split_0 | 0 | 67 | CC[C:1](C)([N:2]1CCCC1)[OH2+:3]|(2, 1);((1, 3), 3) | 1 | 0 | true | CC[C:1](C)([N:2]1CCCC1)[OH2+:3]|(2, 1);((1, 3), 3) | CCC(C)([OH2+])N1CCCC1 | CCC(C)=[N+]1CCCC1.O | CC[C:1](C)([N:2]1CCCC1)[OH2+:3]|(2, 1);((1, 3), 3) | CCC(C)([OH2+])N1CCCC1 | CCC(C)=[N+]1CCCC1.O | CCC(C)=[N+]1CCCC1.O | CCC(C)=[N+]1CCCC1.O |
train | pmechdb_split_0 | 0 | 68 | C[C:1]1([H:2])CCCC[C+:3]1C.O=P(O)(O)[O-:4]|(4, 2);((2, 1), 3) | 1 | 0 | true | C[C:1]1([H:2])CCCC[C+:3]1C.O=P(O)(O)[O-:4]|(4, 2);((2, 1), 3) | C[C+]1CCCCC1C.O=P([O-])(O)O | CC1=C(C)CCCC1.O=P(O)(O)O | C[C:1]1([H:2])CCCC[C+:3]1C.O=P(O)(O)[O-:4]|(4, 2);((2, 1), 3) | C[C+]1CCCCC1C.O=P([O-])(O)O | CC1=C(C)CCCC1.O=P(O)(O)O | CC1=C(C)CCCC1.O=P(O)(O)O | CC1=C(C)CCCC1.O=P(O)(O)O |
train | pmechdb_split_0 | 0 | 69 | CCNCC.CC[N+:1](CC)=[CH:2]C=C(C)C.O=C1CCC[C:3]([OH:4])=[CH:5]1|(4, 3);((3, 5), 2);((2, 1), 1) | 1 | 0 | true | CCNCC.CC[N+:1](CC)=[CH:2]C=C(C)C.O=C1CCC[C:3]([OH:4])=[CH:5]1|(4, 3);((3, 5), 2);((2, 1), 1) | CCNCC.CC[N+](=CC=C(C)C)CC.O=C1C=C(O)CCC1 | CCN(CC)C(C=C(C)C)C1C(=O)CCCC1=[OH+].CCNCC | CC[N+:1](CC)=[CH:2]C=C(C)C.O=C1CCC[C:3]([OH:4])=[CH:5]1|(4, 3);((3, 5), 2);((2, 1), 1) | CC[N+](=CC=C(C)C)CC.O=C1C=C(O)CCC1 | CCN(CC)C(C=C(C)C)C1C(=O)CCCC1=[OH+] | CCN(CC)C(C=C(C)C)C1C(=O)CCCC1=[OH+].CCNCC | CCN(CC)C(C=C(C)C)C1C(=O)CCCC1=[OH+] |
train | pmechdb_split_0 | 0 | 70 | BrC1=CC=C2C(=C1)CCCC2=[O:1].C1COCCN1.[Cl][Ti:2]([Cl])([Cl])[Cl]|(1, 2) | 1 | 0 | true | BrC1=CC=C2C(=C1)CCCC2=[O:1].C1COCCN1.[Cl][Ti:2]([Cl])([Cl])[Cl]|(1, 2) | C1COCCN1.O=C1CCCC2=CC(Br)=CC=C12.[Cl][Ti]([Cl])([Cl])[Cl] | C1COCCN1.[Cl][Ti-]([Cl])([Cl])([Cl])[O+]=C1CCCC2=CC(Br)=CC=C12 | BrC1=CC=C2C(=C1)CCCC2=[O:1].[Cl][Ti:2]([Cl])([Cl])[Cl]|(1, 2) | O=C1CCCC2=CC(Br)=CC=C12.[Cl][Ti]([Cl])([Cl])[Cl] | [Cl][Ti-]([Cl])([Cl])([Cl])[O+]=C1CCCC2=CC(Br)=CC=C12 | C1COCCN1.[Cl][Ti-]([Cl])([Cl])([Cl])[O+]=C1CCCC2=CC(Br)=CC=C12 | [Cl][Ti-]([Cl])([Cl])([Cl])[O+]=C1CCCC2=CC(Br)=CC=C12 |
train | pmechdb_split_0 | 0 | 71 | C1=CC=NC=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.CCOC(=O)C12CCC(C[C:1]1([NH:2]CC1=CC=CC=C1)[OH2+:3])C2(C)C|(2, 1);((1, 3), 3) | 1 | 0 | true | C1=CC=NC=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.CCOC(=O)C12CCC(C[C:1]1([NH:2]CC1=CC=CC=C1)[OH2+:3])C2(C)C|(2, 1);((1, 3), 3) | C1=CC=NC=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.CCOC(=O)C12CCC(CC1([OH2+])NCC1=CC=CC=C1)C2(C)C | 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 | CCOC(=O)C12CCC(C[C:1]1([NH:2]CC1=CC=CC=C1)[OH2+:3])C2(C)C|(2, 1);((1, 3), 3) | CCOC(=O)C12CCC(CC1([OH2+])NCC1=CC=CC=C1)C2(C)C | CCOC(=O)C12CCC(CC1=[NH+]CC1=CC=CC=C1)C2(C)C.O | 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 | CCOC(=O)C12CCC(CC1=[NH+]CC1=CC=CC=C1)C2(C)C.O |
train | pmechdb_split_0 | 0 | 72 | CCOC(=O)C(C(C)=O)C(C(=O)OCC)C(C)(N)[O-:1].CO.[H:2][NH3+:3]|(1, 2);((2, 3), 3) | 1 | 0 | true | CCOC(=O)C(C(C)=O)C(C(=O)OCC)C(C)(N)[O-:1].CO.[H:2][NH3+:3]|(1, 2);((2, 3), 3) | CCOC(=O)C(C(C)=O)C(C(=O)OCC)C(C)(N)[O-].CO.[NH4+] | CCOC(=O)C(C(C)=O)C(C(=O)OCC)C(C)(N)O.CO.N | CCOC(=O)C(C(C)=O)C(C(=O)OCC)C(C)(N)[O-:1].[H:2][NH3+:3]|(1, 2);((2, 3), 3) | CCOC(=O)C(C(C)=O)C(C(=O)OCC)C(C)(N)[O-].[NH4+] | CCOC(=O)C(C(C)=O)C(C(=O)OCC)C(C)(N)O.N | CCOC(=O)C(C(C)=O)C(C(=O)OCC)C(C)(N)O.CO.N | CCOC(=O)C(C(C)=O)C(C(=O)OCC)C(C)(N)O.N |
train | pmechdb_split_0 | 0 | 73 | O=P(O)(O)[O:1][H:2].[OH2:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | O=P(O)(O)[O:1][H:2].[OH2:3]|(3, 2);((2, 1), 1) | O.O=P(O)(O)O | O=P([O-])(O)O.[OH3+] | O=P(O)(O)[O:1][H:2].[OH2:3]|(3, 2);((2, 1), 1) | O.O=P(O)(O)O | O=P([O-])(O)O.[OH3+] | O=P([O-])(O)O.[OH3+] | O=P([O-])(O)O.[OH3+] |
train | pmechdb_split_0 | 0 | 74 | [S-][CH+:1][NH2:2]|(2, 1) | 1 | 0 | true | [S-][CH+:1][NH2:2]|(2, 1) | N[CH+][S-] | [NH2+]=C[S-] | [S-][CH+:1][NH2:2]|(2, 1) | N[CH+][S-] | [NH2+]=C[S-] | [NH2+]=C[S-] | [NH2+]=C[S-] |
train | pmechdb_split_0 | 0 | 75 | CCC1CCCC(C)[CH:1]1[Cl:2].[OH-:3]|(3, 1);((1, 2), 2) | 1 | 0 | true | CCC1CCCC(C)[CH:1]1[Cl:2].[OH-:3]|(3, 1);((1, 2), 2) | CCC1CCCC(C)C1Cl.[OH-] | CCC1CCCC(C)C1O.[Cl-] | CCC1CCCC(C)[CH:1]1[Cl:2].[OH-:3]|(3, 1);((1, 2), 2) | CCC1CCCC(C)C1Cl.[OH-] | CCC1CCCC(C)C1O.[Cl-] | CCC1CCCC(C)C1O.[Cl-] | CCC1CCCC(C)C1O.[Cl-] |
train | pmechdb_split_0 | 0 | 76 | C1=CC=C(C[N:1]2C(C3=CC=CC=C3)=CC[C:2]2(C2=CC=CC=C2)[OH2+:3])C=C1.CC(=O)[O-].O|(1, 2);((2, 3), 3) | 1 | 0 | true | C1=CC=C(C[N:1]2C(C3=CC=CC=C3)=CC[C:2]2(C2=CC=CC=C2)[OH2+:3])C=C1.CC(=O)[O-].O|(1, 2);((2, 3), 3) | CC(=O)[O-].O.[OH2+]C1(C2=CC=CC=C2)CC=C(C2=CC=CC=C2)N1CC1=CC=CC=C1 | C1=C(C2=CC=CC=C2)[N+](CC2=CC=CC=C2)=C(C2=CC=CC=C2)C1.CC(=O)[O-].O.O | C1=CC=C(C[N:1]2C(C3=CC=CC=C3)=CC[C:2]2(C2=CC=CC=C2)[OH2+:3])C=C1|(1, 2);((2, 3), 3) | [OH2+]C1(C2=CC=CC=C2)CC=C(C2=CC=CC=C2)N1CC1=CC=CC=C1 | C1=C(C2=CC=CC=C2)[N+](CC2=CC=CC=C2)=C(C2=CC=CC=C2)C1.O | C1=C(C2=CC=CC=C2)[N+](CC2=CC=CC=C2)=C(C2=CC=CC=C2)C1.CC(=O)[O-].O.O | C1=C(C2=CC=CC=C2)[N+](CC2=CC=CC=C2)=C(C2=CC=CC=C2)C1.O |
train | pmechdb_split_0 | 0 | 77 | CC1=CC=C(S(=O)(=O)N2C=C(C=[N:1][N-:2][S:3](=O)(=O)C3=CC=C(C)C=C3)C3=CC=CC=C32)C=C1.[Li][OH+]C(C)(C)C|(1, 2);((2, 3), 3) | 1 | 0 | true | CC1=CC=C(S(=O)(=O)N2C=C(C=[N:1][N-:2][S:3](=O)(=O)C3=CC=C(C)C=C3)C3=CC=CC=C32)C=C1.[Li][OH+]C(C)(C)C|(1, 2);((2, 3), 3) | CC1=CC=C(S(=O)(=O)[N-]N=CC2=CN(S(=O)(=O)C3=CC=C(C)C=C3)C3=CC=CC=C23)C=C1.[Li][OH+]C(C)(C)C | CC1=CC=C(S(=O)(=O)N2C=C(C=[N+]=[N-])C3=CC=CC=C32)C=C1.CC1=CC=C([S-](=O)=O)C=C1.[Li][OH+]C(C)(C)C | CC1=CC=C(S(=O)(=O)N2C=C(C=[N:1][N-:2][S:3](=O)(=O)C3=CC=C(C)C=C3)C3=CC=CC=C32)C=C1|(1, 2);((2, 3), 3) | CC1=CC=C(S(=O)(=O)[N-]N=CC2=CN(S(=O)(=O)C3=CC=C(C)C=C3)C3=CC=CC=C23)C=C1 | CC1=CC=C(S(=O)(=O)N2C=C(C=[N+]=[N-])C3=CC=CC=C32)C=C1.CC1=CC=C([S-](=O)=O)C=C1 | CC1=CC=C(S(=O)(=O)N2C=C(C=[N+]=[N-])C3=CC=CC=C32)C=C1.CC1=CC=C([S-](=O)=O)C=C1.[Li][OH+]C(C)(C)C | CC1=CC=C(S(=O)(=O)N2C=C(C=[N+]=[N-])C3=CC=CC=C32)C=C1.CC1=CC=C([S-](=O)=O)C=C1 |
train | pmechdb_split_0 | 0 | 78 | O=S(=O)(O)[O-:1].O=[N+]([O-])[C:2]1([H:3])C2=C(C=C[CH+:4]1)C=C(S(=O)(=O)O)C=C2|(1, 3);((3, 2), 4) | 1 | 0 | true | O=S(=O)(O)[O-:1].O=[N+]([O-])[C:2]1([H:3])C2=C(C=C[CH+:4]1)C=C(S(=O)(=O)O)C=C2|(1, 3);((3, 2), 4) | O=S(=O)([O-])O.O=[N+]([O-])C1[CH+]C=CC2=C1C=CC(S(=O)(=O)O)=C2 | O=S(=O)(O)O.O=[N+]([O-])C1=CC=CC2=C1C=CC(S(=O)(=O)O)=C2 | O=S(=O)(O)[O-:1].O=[N+]([O-])[C:2]1([H:3])C2=C(C=C[CH+:4]1)C=C(S(=O)(=O)O)C=C2|(1, 3);((3, 2), 4) | O=S(=O)([O-])O.O=[N+]([O-])C1[CH+]C=CC2=C1C=CC(S(=O)(=O)O)=C2 | O=S(=O)(O)O.O=[N+]([O-])C1=CC=CC2=C1C=CC(S(=O)(=O)O)=C2 | O=S(=O)(O)O.O=[N+]([O-])C1=CC=CC2=C1C=CC(S(=O)(=O)O)=C2 | O=S(=O)(O)O.O=[N+]([O-])C1=CC=CC2=C1C=CC(S(=O)(=O)O)=C2 |
train | pmechdb_split_0 | 0 | 79 | CN[CH:1]([N:2](C)C)[OH2+:3].[Cl-]|(2, 1);((1, 3), 3) | 1 | 0 | true | CN[CH:1]([N:2](C)C)[OH2+:3].[Cl-]|(2, 1);((1, 3), 3) | CNC([OH2+])N(C)C.[Cl-] | CNC=[N+](C)C.O.[Cl-] | CN[CH:1]([N:2](C)C)[OH2+:3]|(2, 1);((1, 3), 3) | CNC([OH2+])N(C)C | CNC=[N+](C)C.O | CNC=[N+](C)C.O.[Cl-] | CNC=[N+](C)C.O |
train | pmechdb_split_0 | 0 | 80 | C=C[NH+:1](C)[H:2].[OH2:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | C=C[NH+:1](C)[H:2].[OH2:3]|(3, 2);((2, 1), 1) | C=C[NH2+]C.O | C=CNC.[OH3+] | C=C[NH+:1](C)[H:2].[OH2:3]|(3, 2);((2, 1), 1) | C=C[NH2+]C.O | C=CNC.[OH3+] | C=CNC.[OH3+] | C=CNC.[OH3+] |
train | pmechdb_split_0 | 0 | 81 | CO.O=S(=O)(O)[O:1][H:2].OC(C1=C(Br)SC=C1)=[O:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | CO.O=S(=O)(O)[O:1][H:2].OC(C1=C(Br)SC=C1)=[O:3]|(3, 2);((2, 1), 1) | CO.O=C(O)C1=C(Br)SC=C1.O=S(=O)(O)O | CO.O=S(=O)([O-])O.OC(=[OH+])C1=C(Br)SC=C1 | O=S(=O)(O)[O:1][H:2].OC(C1=C(Br)SC=C1)=[O:3]|(3, 2);((2, 1), 1) | O=C(O)C1=C(Br)SC=C1.O=S(=O)(O)O | O=S(=O)([O-])O.OC(=[OH+])C1=C(Br)SC=C1 | CO.O=S(=O)([O-])O.OC(=[OH+])C1=C(Br)SC=C1 | O=S(=O)([O-])O.OC(=[OH+])C1=C(Br)SC=C1 |
train | pmechdb_split_0 | 0 | 82 | OC=[O+:1][H:2].[OH2:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | OC=[O+:1][H:2].[OH2:3]|(3, 2);((2, 1), 1) | O.OC=[OH+] | O=CO.[OH3+] | OC=[O+:1][H:2].[OH2:3]|(3, 2);((2, 1), 1) | O.OC=[OH+] | O=CO.[OH3+] | O=CO.[OH3+] | O=CO.[OH3+] |
train | pmechdb_split_0 | 0 | 83 | CCC[CH2:1][Li:2].C[Si](C)(C)[C:3]1([H:4])SCCCS1|((2, 1), 4);((4, 3), 3) | 1 | 0 | true | CCC[CH2:1][Li:2].C[Si](C)(C)[C:3]1([H:4])SCCCS1|((2, 1), 4);((4, 3), 3) | C[Si](C)(C)C1SCCCS1.[Li][CH2]CCC | CCCC.C[Si](C)(C)[C-]1SCCCS1.[Li+] | CCC[CH2:1][Li:2].C[Si](C)(C)[C:3]1([H:4])SCCCS1|((2, 1), 4);((4, 3), 3) | C[Si](C)(C)C1SCCCS1.[Li][CH2]CCC | CCCC.C[Si](C)(C)[C-]1SCCCS1.[Li+] | CCCC.C[Si](C)(C)[C-]1SCCCS1.[Li+] | CCCC.C[Si](C)(C)[C-]1SCCCS1.[Li+] |
train | pmechdb_split_0 | 0 | 84 | CC=CC[O+:1](CC)[H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | CC=CC[O+:1](CC)[H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1) | CC=CC[OH+]CC.O=S(=O)([O-])O | CC=CCOCC.O=S(=O)(O)O | CC=CC[O+:1](CC)[H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1) | CC=CC[OH+]CC.O=S(=O)([O-])O | CC=CCOCC.O=S(=O)(O)O | CC=CCOCC.O=S(=O)(O)O | CC=CCOCC.O=S(=O)(O)O |
train | pmechdb_split_0 | 0 | 85 | COP(=O)(CC=[O:1])OC.[Li+:2]|(1, 2) | 1 | 0 | true | COP(=O)(CC=[O:1])OC.[Li+:2]|(1, 2) | COP(=O)(CC=O)OC.[Li+] | [Li][O+]=CCP(=O)(OC)OC | COP(=O)(CC=[O:1])OC.[Li+:2]|(1, 2) | COP(=O)(CC=O)OC.[Li+] | [Li][O+]=CCP(=O)(OC)OC | [Li][O+]=CCP(=O)(OC)OC | [Li][O+]=CCP(=O)(OC)OC |
train | pmechdb_split_0 | 0 | 86 | CO[C:1]1=[CH:2]OC=C1.O=[N+:3]=[O:4]|((1, 2), 3);((3, 4), 4) | 1 | 0 | true | CO[C:1]1=[CH:2]OC=C1.O=[N+:3]=[O:4]|((1, 2), 3);((3, 4), 4) | COC1=COC=C1.O=[N+]=O | CO[C+]1C=COC1[N+](=O)[O-] | CO[C:1]1=[CH:2]OC=C1.O=[N+:3]=[O:4]|((1, 2), 3);((3, 4), 4) | COC1=COC=C1.O=[N+]=O | CO[C+]1C=COC1[N+](=O)[O-] | CO[C+]1C=COC1[N+](=O)[O-] | CO[C+]1C=COC1[N+](=O)[O-] |
train | pmechdb_split_0 | 0 | 87 | CC(C)(C)[Si:1](C)(C)Cl.CC(O)C1=C2C=CC=CC2=CC=C1.CN(C)C1=CC=[N:2]C=C1|(2, 1) | 1 | 0 | true | CC(C)(C)[Si:1](C)(C)Cl.CC(O)C1=C2C=CC=CC2=CC=C1.CN(C)C1=CC=[N:2]C=C1|(2, 1) | CC(C)(C)[Si](C)(C)Cl.CC(O)C1=C2C=CC=CC2=CC=C1.CN(C)C1=CC=NC=C1 | CC(O)C1=C2C=CC=CC2=CC=C1.CN(C)C1=CC=[N+]([Si-](C)(C)(Cl)C(C)(C)C)C=C1 | CC(C)(C)[Si:1](C)(C)Cl.CN(C)C1=CC=[N:2]C=C1|(2, 1) | CC(C)(C)[Si](C)(C)Cl.CN(C)C1=CC=NC=C1 | CN(C)C1=CC=[N+]([Si-](C)(C)(Cl)C(C)(C)C)C=C1 | CC(O)C1=C2C=CC=CC2=CC=C1.CN(C)C1=CC=[N+]([Si-](C)(C)(Cl)C(C)(C)C)C=C1 | CN(C)C1=CC=[N+]([Si-](C)(C)(Cl)C(C)(C)C)C=C1 |
train | pmechdb_split_0 | 0 | 88 | CC(C)[N](C(C)C)[Li:1].COC(CCC12C3NC4C(CCC45CCCC51)C2(C)CCC3C(C)C)=[O:2]|(2, 1) | 1 | 0 | true | CC(C)[N](C(C)C)[Li:1].COC(CCC12C3NC4C(CCC45CCCC51)C2(C)CCC3C(C)C)=[O:2]|(2, 1) | COC(=O)CCC12C3NC4C(CCC45CCCC51)C2(C)CCC3C(C)C.[Li][N](C(C)C)C(C)C | COC(CCC12C3NC4C(CCC45CCCC51)C2(C)CCC3C(C)C)=[O+][Li-][N](C(C)C)C(C)C | CC(C)[N](C(C)C)[Li:1].COC(CCC12C3NC4C(CCC45CCCC51)C2(C)CCC3C(C)C)=[O:2]|(2, 1) | COC(=O)CCC12C3NC4C(CCC45CCCC51)C2(C)CCC3C(C)C.[Li][N](C(C)C)C(C)C | COC(CCC12C3NC4C(CCC45CCCC51)C2(C)CCC3C(C)C)=[O+][Li-][N](C(C)C)C(C)C | COC(CCC12C3NC4C(CCC45CCCC51)C2(C)CCC3C(C)C)=[O+][Li-][N](C(C)C)C(C)C | COC(CCC12C3NC4C(CCC45CCCC51)C2(C)CCC3C(C)C)=[O+][Li-][N](C(C)C)C(C)C |
train | pmechdb_split_0 | 0 | 89 | [Li][O:1][C:2](C)=[CH2:3]|(1, 2);((2, 3), 3) | 1 | 0 | true | [Li][O:1][C:2](C)=[CH2:3]|(1, 2);((2, 3), 3) | [Li][O]C(=C)C | [Li][O+]=C([CH2-])C | [Li][O:1][C:2](C)=[CH2:3]|(1, 2);((2, 3), 3) | [Li][O]C(=C)C | [Li][O+]=C([CH2-])C | [Li][O+]=C([CH2-])C | [Li][O+]=C([CH2-])C |
train | pmechdb_split_0 | 0 | 90 | CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=C[CH2:1][OH2+:2]|((1, 2), 2) | 1 | 0 | true | CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=C[CH2:1][OH2+:2]|((1, 2), 2) | CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC[OH2+] | O.[CH2+]C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C | CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=C[CH2:1][OH2+:2]|((1, 2), 2) | CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC[OH2+] | O.[CH2+]C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C | O.[CH2+]C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C | O.[CH2+]C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C |
train | pmechdb_split_0 | 0 | 91 | C1=CC2=CC=CC(C3([OH:1])CCCC3)=C2C=C1.C1=CC=CC=C1.CC1=CC=C(S(=O)(=O)[O:2][H:3])C=C1|(1, 3);((3, 2), 2) | 1 | 0 | true | C1=CC2=CC=CC(C3([OH:1])CCCC3)=C2C=C1.C1=CC=CC=C1.CC1=CC=C(S(=O)(=O)[O:2][H:3])C=C1|(1, 3);((3, 2), 2) | C1=CC=CC=C1.CC1=CC=C(S(=O)(=O)O)C=C1.OC1(C2=CC=CC3=CC=CC=C23)CCCC1 | C1=CC=CC=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.[OH2+]C1(C2=C3C=CC=CC3=CC=C2)CCCC1 | C1=CC2=CC=CC(C3([OH:1])CCCC3)=C2C=C1.CC1=CC=C(S(=O)(=O)[O:2][H:3])C=C1|(1, 3);((3, 2), 2) | CC1=CC=C(S(=O)(=O)O)C=C1.OC1(C2=CC=CC3=CC=CC=C23)CCCC1 | CC1=CC=C(S(=O)(=O)[O-])C=C1.[OH2+]C1(C2=C3C=CC=CC3=CC=C2)CCCC1 | C1=CC=CC=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.[OH2+]C1(C2=C3C=CC=CC3=CC=C2)CCCC1 | CC1=CC=C(S(=O)(=O)[O-])C=C1.[OH2+]C1(C2=C3C=CC=CC3=CC=C2)CCCC1 |
train | pmechdb_split_0 | 0 | 92 | CC(C)[O-].CCC(CC(C)C)[O][Al-:1]([O]C(C)C)([O]C(C)C)[OH+:2]C(C)C|((1, 2), 2) | 1 | 0 | true | CC(C)[O-].CCC(CC(C)C)[O][Al-:1]([O]C(C)C)([O]C(C)C)[OH+:2]C(C)C|((1, 2), 2) | CC(C)[O-].CCC(CC(C)C)[O][Al-]([O]C(C)C)([O]C(C)C)[OH+]C(C)C | CC(C)O.CC(C)[O-].CCC(CC(C)C)[O][Al]([O]C(C)C)[O]C(C)C | CCC(CC(C)C)[O][Al-:1]([O]C(C)C)([O]C(C)C)[OH+:2]C(C)C|((1, 2), 2) | CCC(CC(C)C)[O][Al-]([O]C(C)C)([O]C(C)C)[OH+]C(C)C | CC(C)O.CCC(CC(C)C)[O][Al]([O]C(C)C)[O]C(C)C | CC(C)O.CC(C)[O-].CCC(CC(C)C)[O][Al]([O]C(C)C)[O]C(C)C | CC(C)O.CCC(CC(C)C)[O][Al]([O]C(C)C)[O]C(C)C |
train | pmechdb_split_0 | 0 | 93 | C[C+:1](C)C.[Br-:2]|(2, 1) | 1 | 0 | true | C[C+:1](C)C.[Br-:2]|(2, 1) | C[C+](C)C.[Br-] | CC(C)(C)Br | C[C+:1](C)C.[Br-:2]|(2, 1) | C[C+](C)C.[Br-] | CC(C)(C)Br | CC(C)(C)Br | CC(C)(C)Br |
train | pmechdb_split_0 | 0 | 94 | CO[C:1](OC)=[NH2+:2].[OH2:3]|(3, 1);((1, 2), 2) | 1 | 0 | true | CO[C:1](OC)=[NH2+:2].[OH2:3]|(3, 1);((1, 2), 2) | COC(=[NH2+])OC.O | COC(N)([OH2+])OC | CO[C:1](OC)=[NH2+:2].[OH2:3]|(3, 1);((1, 2), 2) | COC(=[NH2+])OC.O | COC(N)([OH2+])OC | COC(N)([OH2+])OC | COC(N)([OH2+])OC |
train | pmechdb_split_0 | 0 | 95 | CC1=CC23C(=O)C(CC(O[S+](C)[CH2:1][H:2])C(O)C24OC(=O)OC14)C1C(CC3C)C1(C)C.CC[N:3](CC)CC|(3, 2);((2, 1), 1) | 1 | 0 | true | CC1=CC23C(=O)C(CC(O[S+](C)[CH2:1][H:2])C(O)C24OC(=O)OC14)C1C(CC3C)C1(C)C.CC[N:3](CC)CC|(3, 2);((2, 1), 1) | CC1=CC23C(=O)C(CC(O[S+](C)C)C(O)C24OC(=O)OC14)C1C(CC3C)C1(C)C.CCN(CC)CC | CC[NH+](CC)CC.[CH2-][S+](C)OC1CC2C(=O)C3(C=C(C)C4OC(=O)OC43C1O)C(C)CC1C2C1(C)C | CC1=CC23C(=O)C(CC(O[S+](C)[CH2:1][H:2])C(O)C24OC(=O)OC14)C1C(CC3C)C1(C)C.CC[N:3](CC)CC|(3, 2);((2, 1), 1) | CC1=CC23C(=O)C(CC(O[S+](C)C)C(O)C24OC(=O)OC14)C1C(CC3C)C1(C)C.CCN(CC)CC | CC[NH+](CC)CC.[CH2-][S+](C)OC1CC2C(=O)C3(C=C(C)C4OC(=O)OC43C1O)C(C)CC1C2C1(C)C | CC[NH+](CC)CC.[CH2-][S+](C)OC1CC2C(=O)C3(C=C(C)C4OC(=O)OC43C1O)C(C)CC1C2C1(C)C | CC[NH+](CC)CC.[CH2-][S+](C)OC1CC2C(=O)C3(C=C(C)C4OC(=O)OC43C1O)C(C)CC1C2C1(C)C |
train | pmechdb_split_0 | 0 | 96 | CC1=NC(=O)C([N+](=O)[O-])([N+](=O)[O-])C(O)=[N:1]1.O.O=S(=O)(O)[O:2][H:3]|(1, 3);((3, 2), 2) | 1 | 0 | true | CC1=NC(=O)C([N+](=O)[O-])([N+](=O)[O-])C(O)=[N:1]1.O.O=S(=O)(O)[O:2][H:3]|(1, 3);((3, 2), 2) | CC1=NC(=O)C([N+](=O)[O-])([N+](=O)[O-])C(O)=N1.O.O=S(=O)(O)O | CC1=NC(=O)C([N+](=O)[O-])([N+](=O)[O-])C(O)=[NH+]1.O.O=S(=O)([O-])O | CC1=NC(=O)C([N+](=O)[O-])([N+](=O)[O-])C(O)=[N:1]1.O=S(=O)(O)[O:2][H:3]|(1, 3);((3, 2), 2) | CC1=NC(=O)C([N+](=O)[O-])([N+](=O)[O-])C(O)=N1.O=S(=O)(O)O | CC1=NC(=O)C([N+](=O)[O-])([N+](=O)[O-])C(O)=[NH+]1.O=S(=O)([O-])O | CC1=NC(=O)C([N+](=O)[O-])([N+](=O)[O-])C(O)=[NH+]1.O.O=S(=O)([O-])O | CC1=NC(=O)C([N+](=O)[O-])([N+](=O)[O-])C(O)=[NH+]1.O=S(=O)([O-])O |
train | pmechdb_split_0 | 0 | 97 | C1CCC(=[O:1])CC1.CC(=O)OC1(C(C)=O)CCC2C3CC=C4CC([O][Al:2]([O]C(C)C)[O]C(C)C)CCC4(C)C3CCC21C.CC(C)O.CC(C)[O-]|(1, 2) | 1 | 0 | true | C1CCC(=[O:1])CC1.CC(=O)OC1(C(C)=O)CCC2C3CC=C4CC([O][Al:2]([O]C(C)C)[O]C(C)C)CCC4(C)C3CCC21C.CC(C)O.CC(C)[O-]|(1, 2) | CC(=O)OC1(C(C)=O)CCC2C3CC=C4CC([O][Al]([O]C(C)C)[O]C(C)C)CCC4(C)C3CCC21C.CC(C)O.CC(C)[O-].O=C1CCCCC1 | CC(=O)OC1(C(C)=O)CCC2C3CC=C4CC([O][Al-]([O]C(C)C)([O]C(C)C)[O+]=C5CCCCC5)CCC4(C)C3CCC21C.CC(C)O.CC(C)[O-] | C1CCC(=[O:1])CC1.CC(=O)OC1(C(C)=O)CCC2C3CC=C4CC([O][Al:2]([O]C(C)C)[O]C(C)C)CCC4(C)C3CCC21C|(1, 2) | CC(=O)OC1(C(C)=O)CCC2C3CC=C4CC([O][Al]([O]C(C)C)[O]C(C)C)CCC4(C)C3CCC21C.O=C1CCCCC1 | CC(=O)OC1(C(C)=O)CCC2C3CC=C4CC([O][Al-]([O]C(C)C)([O]C(C)C)[O+]=C5CCCCC5)CCC4(C)C3CCC21C | CC(=O)OC1(C(C)=O)CCC2C3CC=C4CC([O][Al-]([O]C(C)C)([O]C(C)C)[O+]=C5CCCCC5)CCC4(C)C3CCC21C.CC(C)O.CC(C)[O-] | CC(=O)OC1(C(C)=O)CCC2C3CC=C4CC([O][Al-]([O]C(C)C)([O]C(C)C)[O+]=C5CCCCC5)CCC4(C)C3CCC21C |
train | pmechdb_split_0 | 0 | 98 | CO[C:1](Cl)([NH2+:2]C)[O-:3]|(3, 1);((1, 2), 2) | 1 | 0 | true | CO[C:1](Cl)([NH2+:2]C)[O-:3]|(3, 1);((1, 2), 2) | C[NH2+]C([O-])(Cl)OC | CN.COC(=O)Cl | CO[C:1](Cl)([NH2+:2]C)[O-:3]|(3, 1);((1, 2), 2) | C[NH2+]C([O-])(Cl)OC | CN.COC(=O)Cl | CN.COC(=O)Cl | CN.COC(=O)Cl |
train | pmechdb_split_0 | 0 | 99 | C=C[C:1](O)([O:2]C(C)=O)[O-:3]|(3, 1);((1, 2), 2) | 1 | 0 | true | C=C[C:1](O)([O:2]C(C)=O)[O-:3]|(3, 1);((1, 2), 2) | C=CC([O-])(O)OC(C)=O | C=CC(=O)O.CC(=O)[O-] | C=C[C:1](O)([O:2]C(C)=O)[O-:3]|(3, 1);((1, 2), 2) | C=CC([O-])(O)OC(C)=O | C=CC(=O)O.CC(=O)[O-] | C=CC(=O)O.CC(=O)[O-] | C=CC(=O)O.CC(=O)[O-] |
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