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 | 200 | CCC(C)[NH:1]C.[CH3:2][I:3]|(1, 2);((2, 3), 3) | 1 | 0 | true | CCC(C)[NH:1]C.[CH3:2][I:3]|(1, 2);((2, 3), 3) | CCC(C)NC.CI | CCC(C)[NH+](C)C.[I-] | CCC(C)[NH:1]C.[CH3:2][I:3]|(1, 2);((2, 3), 3) | CCC(C)NC.CI | CCC(C)[NH+](C)C.[I-] | CCC(C)[NH+](C)C.[I-] | CCC(C)[NH+](C)C.[I-] |
train | pmechdb_split_0 | 0 | 201 | C=C[CH:1]=[CH2:2].[H:3][Br:4]|((1, 2), 3);((3, 4), 4) | 1 | 0 | true | C=C[CH:1]=[CH2:2].[H:3][Br:4]|((1, 2), 3);((3, 4), 4) | Br.C=CC=C | C=C[CH+]C.[Br-] | C=C[CH:1]=[CH2:2].[H:3][Br:4]|((1, 2), 3);((3, 4), 4) | Br.C=CC=C | C=C[CH+]C.[Br-] | C=C[CH+]C.[Br-] | C=C[CH+]C.[Br-] |
train | pmechdb_split_0 | 0 | 202 | CCCC[B-:1](CCCC)([O+]=C(C)CC)[Cl:2].CCN(CC)CC|((1, 2), 2) | 1 | 0 | true | CCCC[B-:1](CCCC)([O+]=C(C)CC)[Cl:2].CCN(CC)CC|((1, 2), 2) | CCCC[B-](Cl)(CCCC)[O+]=C(C)CC.CCN(CC)CC | CCCCB(CCCC)[O+]=C(C)CC.CCN(CC)CC.[Cl-] | CCCC[B-:1](CCCC)([O+]=C(C)CC)[Cl:2]|((1, 2), 2) | CCCC[B-](Cl)(CCCC)[O+]=C(C)CC | CCCCB(CCCC)[O+]=C(C)CC.[Cl-] | CCCCB(CCCC)[O+]=C(C)CC.CCN(CC)CC.[Cl-] | CCCCB(CCCC)[O+]=C(C)CC.[Cl-] |
train | pmechdb_split_0 | 0 | 203 | CC1(C)C=C[C:1](=[O:2])C(C)(CC[C:3](=[CH2:4])[O-:5])C1.CO|(5, 3);((3, 4), 1);((1, 2), 2) | 1 | 0 | true | CC1(C)C=C[C:1](=[O:2])C(C)(CC[C:3](=[CH2:4])[O-:5])C1.CO|(5, 3);((3, 4), 1);((1, 2), 2) | C=C([O-])CCC1(C)CC(C)(C)C=CC1=O.CO | CC1(C)C=CC2([O-])CC(=O)CCC2(C)C1.CO | CC1(C)C=C[C:1](=[O:2])C(C)(CC[C:3](=[CH2:4])[O-:5])C1|(5, 3);((3, 4), 1);((1, 2), 2) | C=C([O-])CCC1(C)CC(C)(C)C=CC1=O | CC1(C)C=CC2([O-])CC(=O)CCC2(C)C1 | CC1(C)C=CC2([O-])CC(=O)CCC2(C)C1.CO | CC1(C)C=CC2([O-])CC(=O)CCC2(C)C1 |
train | pmechdb_split_0 | 0 | 204 | CC(=O)CCC(=O)C1=CC(C2=CC=C(C)N2)=CC(C(=O)CC[C:1](C)([NH2:2])[OH2+:3])=C1.CC(=O)[O-].O=C[O-]|(2, 1);((1, 3), 3) | 1 | 0 | true | CC(=O)CCC(=O)C1=CC(C2=CC=C(C)N2)=CC(C(=O)CC[C:1](C)([NH2:2])[OH2+:3])=C1.CC(=O)[O-].O=C[O-]|(2, 1);((1, 3), 3) | CC(=O)CCC(=O)C1=CC(C2=CC=C(C)N2)=CC(C(=O)CCC(C)(N)[OH2+])=C1.CC(=O)[O-].O=C[O-] | CC(=O)[O-].CC(=[NH2+])CCC(=O)C1=CC(C(=O)CCC(C)=O)=CC(C2=CC=C(C)N2)=C1.O.O=C[O-] | CC(=O)CCC(=O)C1=CC(C2=CC=C(C)N2)=CC(C(=O)CC[C:1](C)([NH2:2])[OH2+:3])=C1|(2, 1);((1, 3), 3) | CC(=O)CCC(=O)C1=CC(C2=CC=C(C)N2)=CC(C(=O)CCC(C)(N)[OH2+])=C1 | CC(=[NH2+])CCC(=O)C1=CC(C(=O)CCC(C)=O)=CC(C2=CC=C(C)N2)=C1.O | CC(=O)[O-].CC(=[NH2+])CCC(=O)C1=CC(C(=O)CCC(C)=O)=CC(C2=CC=C(C)N2)=C1.O.O=C[O-] | CC(=[NH2+])CCC(=O)C1=CC(C(=O)CCC(C)=O)=CC(C2=CC=C(C)N2)=C1.O |
train | pmechdb_split_0 | 0 | 205 | O=S(=O)(O)[O:1][H:2].OCCCC1C[O:3]1|(3, 2);((2, 1), 1) | 1 | 0 | true | O=S(=O)(O)[O:1][H:2].OCCCC1C[O:3]1|(3, 2);((2, 1), 1) | O=S(=O)(O)O.OCCCC1CO1 | O=S(=O)([O-])O.OCCCC1C[OH+]1 | O=S(=O)(O)[O:1][H:2].OCCCC1C[O:3]1|(3, 2);((2, 1), 1) | O=S(=O)(O)O.OCCCC1CO1 | O=S(=O)([O-])O.OCCCC1C[OH+]1 | O=S(=O)([O-])O.OCCCC1C[OH+]1 | O=S(=O)([O-])O.OCCCC1C[OH+]1 |
train | pmechdb_split_0 | 0 | 206 | O=S(Cl)[O:1][CH2:2]CCO.[Cl-:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | O=S(Cl)[O:1][CH2:2]CCO.[Cl-:3]|(3, 2);((2, 1), 1) | O=S(Cl)OCCCO.[Cl-] | O=S([O-])Cl.OCCCCl | O=S(Cl)[O:1][CH2:2]CCO.[Cl-:3]|(3, 2);((2, 1), 1) | O=S(Cl)OCCCO.[Cl-] | O=S([O-])Cl.OCCCCl | O=S([O-])Cl.OCCCCl | O=S([O-])Cl.OCCCCl |
train | pmechdb_split_0 | 0 | 208 | [OH][Mg-]([O+:1]=[C:2](CCl)[O:3][H:4])[OH:5]|(5, 4);((4, 3), 2);((2, 1), 1) | 1 | 0 | true | [OH][Mg-]([O+:1]=[C:2](CCl)[O:3][H:4])[OH:5]|(5, 4);((4, 3), 2);((2, 1), 1) | OC(CCl)=[O+][Mg-]([OH])[OH] | O=C(CCl)[O][Mg-]([OH])[OH2+] | [OH][Mg-]([O+:1]=[C:2](CCl)[O:3][H:4])[OH:5]|(5, 4);((4, 3), 2);((2, 1), 1) | OC(CCl)=[O+][Mg-]([OH])[OH] | O=C(CCl)[O][Mg-]([OH])[OH2+] | O=C(CCl)[O][Mg-]([OH])[OH2+] | O=C(CCl)[O][Mg-]([OH])[OH2+] |
train | pmechdb_split_0 | 0 | 209 | CC(C)C(CCC1=CCCC1)[OH:1].O=S(=O)(O)[O:2][H:3]|(1, 3);((3, 2), 2) | 1 | 0 | true | CC(C)C(CCC1=CCCC1)[OH:1].O=S(=O)(O)[O:2][H:3]|(1, 3);((3, 2), 2) | CC(C)C(O)CCC1=CCCC1.O=S(=O)(O)O | CC(C)C([OH2+])CCC1=CCCC1.O=S(=O)([O-])O | CC(C)C(CCC1=CCCC1)[OH:1].O=S(=O)(O)[O:2][H:3]|(1, 3);((3, 2), 2) | CC(C)C(O)CCC1=CCCC1.O=S(=O)(O)O | CC(C)C([OH2+])CCC1=CCCC1.O=S(=O)([O-])O | CC(C)C([OH2+])CCC1=CCCC1.O=S(=O)([O-])O | CC(C)C([OH2+])CCC1=CCCC1.O=S(=O)([O-])O |
train | pmechdb_split_0 | 0 | 210 | O=C(C=C(O)CC1=CC=CC=C1)[O:1][H:2].[OH-:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | O=C(C=C(O)CC1=CC=CC=C1)[O:1][H:2].[OH-:3]|(3, 2);((2, 1), 1) | O=C(O)C=C(O)CC1=CC=CC=C1.[OH-] | O.O=C([O-])C=C(O)CC1=CC=CC=C1 | O=C(C=C(O)CC1=CC=CC=C1)[O:1][H:2].[OH-:3]|(3, 2);((2, 1), 1) | O=C(O)C=C(O)CC1=CC=CC=C1.[OH-] | O.O=C([O-])C=C(O)CC1=CC=CC=C1 | O.O=C([O-])C=C(O)CC1=CC=CC=C1 | O.O=C([O-])C=C(O)CC1=CC=CC=C1 |
train | pmechdb_split_0 | 0 | 211 | C1CCN([C:1]2=[CH:2]CCCC2)C1.[Cl:3][Cl:4]|((1, 2), 3);((3, 4), 4) | 1 | 0 | true | C1CCN([C:1]2=[CH:2]CCCC2)C1.[Cl:3][Cl:4]|((1, 2), 3);((3, 4), 4) | C1=C(N2CCCC2)CCCC1.ClCl | ClC1CCCC[C+]1N1CCCC1.[Cl-] | C1CCN([C:1]2=[CH:2]CCCC2)C1.[Cl:3][Cl:4]|((1, 2), 3);((3, 4), 4) | C1=C(N2CCCC2)CCCC1.ClCl | ClC1CCCC[C+]1N1CCCC1.[Cl-] | ClC1CCCC[C+]1N1CCCC1.[Cl-] | ClC1CCCC[C+]1N1CCCC1.[Cl-] |
train | pmechdb_split_0 | 0 | 212 | Br[P+:1](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.C=C(C(=O)OC)C(C)[O-:2].O=C1CCC(=O)N1|(2, 1) | 1 | 0 | true | Br[P+:1](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.C=C(C(=O)OC)C(C)[O-:2].O=C1CCC(=O)N1|(2, 1) | Br[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.C=C(C(=O)OC)C(C)[O-].O=C1CCC(=O)N1 | C=C(C(=O)OC)C(C)OP(Br)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.O=C1CCC(=O)N1 | Br[P+:1](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.C=C(C(=O)OC)C(C)[O-:2]|(2, 1) | Br[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.C=C(C(=O)OC)C(C)[O-] | C=C(C(=O)OC)C(C)OP(Br)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C=C(C(=O)OC)C(C)OP(Br)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.O=C1CCC(=O)N1 | C=C(C(=O)OC)C(C)OP(Br)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 |
train | pmechdb_split_0 | 0 | 213 | CC1CCC[CH:1]([H:2])[CH:3]1[Br:4].[OH-:5]|(5, 2);((2, 1), 3);((3, 4), 4) | 1 | 0 | true | CC1CCC[CH:1]([H:2])[CH:3]1[Br:4].[OH-:5]|(5, 2);((2, 1), 3);((3, 4), 4) | CC1CCCCC1Br.[OH-] | CC1C=CCCC1.O.[Br-] | CC1CCC[CH:1]([H:2])[CH:3]1[Br:4].[OH-:5]|(5, 2);((2, 1), 3);((3, 4), 4) | CC1CCCCC1Br.[OH-] | CC1C=CCCC1.O.[Br-] | CC1C=CCCC1.O.[Br-] | CC1C=CCCC1.O.[Br-] |
train | pmechdb_split_0 | 0 | 214 | C=C(C(=O)OC)C(C)O[P:1](C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)[Br:2].O=C1CCC(=O)N1|((1, 2), 2) | 1 | 0 | true | C=C(C(=O)OC)C(C)O[P:1](C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)[Br:2].O=C1CCC(=O)N1|((1, 2), 2) | C=C(C(=O)OC)C(C)OP(Br)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.O=C1CCC(=O)N1 | C=C(C(=O)OC)C(C)O[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.O=C1CCC(=O)N1.[Br-] | C=C(C(=O)OC)C(C)O[P:1](C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)[Br:2]|((1, 2), 2) | C=C(C(=O)OC)C(C)OP(Br)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C=C(C(=O)OC)C(C)O[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.[Br-] | C=C(C(=O)OC)C(C)O[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.O=C1CCC(=O)N1.[Br-] | C=C(C(=O)OC)C(C)O[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.[Br-] |
train | pmechdb_split_0 | 0 | 215 | C[OH:1].O[C:2](CC1=CC=CC(Br)=C1)=[OH+:3].[Cl-]|(1, 2);((2, 3), 3) | 1 | 0 | true | C[OH:1].O[C:2](CC1=CC=CC(Br)=C1)=[OH+:3].[Cl-]|(1, 2);((2, 3), 3) | CO.OC(=[OH+])CC1=CC=CC(Br)=C1.[Cl-] | C[OH+]C(O)(O)CC1=CC=CC(Br)=C1.[Cl-] | C[OH:1].O[C:2](CC1=CC=CC(Br)=C1)=[OH+:3]|(1, 2);((2, 3), 3) | CO.OC(=[OH+])CC1=CC=CC(Br)=C1 | C[OH+]C(O)(O)CC1=CC=CC(Br)=C1 | C[OH+]C(O)(O)CC1=CC=CC(Br)=C1.[Cl-] | C[OH+]C(O)(O)CC1=CC=CC(Br)=C1 |
train | pmechdb_split_0 | 0 | 216 | C=CCOC1OC(COC(C)=O)C([OH+:1][C:2](C)(C)[OH:3])C(O)C1OC(C)=O.CC(=O)[O-].O|(3, 2);((2, 1), 1) | 1 | 0 | true | C=CCOC1OC(COC(C)=O)C([OH+:1][C:2](C)(C)[OH:3])C(O)C1OC(C)=O.CC(=O)[O-].O|(3, 2);((2, 1), 1) | C=CCOC1OC(COC(C)=O)C([OH+]C(C)(C)O)C(O)C1OC(C)=O.CC(=O)[O-].O | C=CCOC1OC(COC(C)=O)C(O)C(O)C1OC(C)=O.CC(=O)[O-].CC(C)=[OH+].O | C=CCOC1OC(COC(C)=O)C([OH+:1][C:2](C)(C)[OH:3])C(O)C1OC(C)=O|(3, 2);((2, 1), 1) | C=CCOC1OC(COC(C)=O)C([OH+]C(C)(C)O)C(O)C1OC(C)=O | C=CCOC1OC(COC(C)=O)C(O)C(O)C1OC(C)=O.CC(C)=[OH+] | C=CCOC1OC(COC(C)=O)C(O)C(O)C1OC(C)=O.CC(=O)[O-].CC(C)=[OH+].O | C=CCOC1OC(COC(C)=O)C(O)C(O)C1OC(C)=O.CC(C)=[OH+] |
train | pmechdb_split_0 | 0 | 217 | CC1=CC=C(S(=O)(=O)[O-])C=C1.CC1=CC=CC=C1.O=C1CC([C:1](OCC2=CC=CC=C2)([OH2+:2])[OH:3])C1.OCC1=CC=CC=C1|(3, 1);((1, 2), 2) | 1 | 0 | true | CC1=CC=C(S(=O)(=O)[O-])C=C1.CC1=CC=CC=C1.O=C1CC([C:1](OCC2=CC=CC=C2)([OH2+:2])[OH:3])C1.OCC1=CC=CC=C1|(3, 1);((1, 2), 2) | CC1=CC=C(S(=O)(=O)[O-])C=C1.CC1=CC=CC=C1.O=C1CC(C(O)([OH2+])OCC2=CC=CC=C2)C1.OCC1=CC=CC=C1 | CC1=CC=C(S(=O)(=O)[O-])C=C1.CC1=CC=CC=C1.O.O=C1CC(C(=[OH+])OCC2=CC=CC=C2)C1.OCC1=CC=CC=C1 | O=C1CC([C:1](OCC2=CC=CC=C2)([OH2+:2])[OH:3])C1|(3, 1);((1, 2), 2) | O=C1CC(C(O)([OH2+])OCC2=CC=CC=C2)C1 | O.O=C1CC(C(=[OH+])OCC2=CC=CC=C2)C1 | CC1=CC=C(S(=O)(=O)[O-])C=C1.CC1=CC=CC=C1.O.O=C1CC(C(=[OH+])OCC2=CC=CC=C2)C1.OCC1=CC=CC=C1 | O.O=C1CC(C(=[OH+])OCC2=CC=CC=C2)C1 |
train | pmechdb_split_0 | 0 | 218 | CC[NH:1]CC.C[CH2:2][Br:3]|(1, 2);((2, 3), 3) | 1 | 0 | true | CC[NH:1]CC.C[CH2:2][Br:3]|(1, 2);((2, 3), 3) | CCBr.CCNCC | CC[NH+](CC)CC.[Br-] | CC[NH:1]CC.C[CH2:2][Br:3]|(1, 2);((2, 3), 3) | CCBr.CCNCC | CC[NH+](CC)CC.[Br-] | CC[NH+](CC)CC.[Br-] | CC[NH+](CC)CC.[Br-] |
train | pmechdb_split_0 | 0 | 219 | BrC[CH:1]=[CH2:2].O=S(=O)(O)[O:3][H:4]|((1, 2), 4);((4, 3), 3) | 1 | 0 | true | BrC[CH:1]=[CH2:2].O=S(=O)(O)[O:3][H:4]|((1, 2), 4);((4, 3), 3) | C=CCBr.O=S(=O)(O)O | C[CH+]CBr.O=S(=O)([O-])O | BrC[CH:1]=[CH2:2].O=S(=O)(O)[O:3][H:4]|((1, 2), 4);((4, 3), 3) | C=CCBr.O=S(=O)(O)O | C[CH+]CBr.O=S(=O)([O-])O | C[CH+]CBr.O=S(=O)([O-])O | C[CH+]CBr.O=S(=O)([O-])O |
train | pmechdb_split_0 | 0 | 220 | CC1=CC(C)=NC(C)=C1.CC1=C[C:1]2=C(CC(C)(C)[C:2]([N+:3]#N)=[C:4]2[O-:5])O1.OCC1=CC=CC=C1|(5, 4);((4, 1), 2);((2, 3), 3) | 1 | 0 | true | CC1=CC(C)=NC(C)=C1.CC1=C[C:1]2=C(CC(C)(C)[C:2]([N+:3]#N)=[C:4]2[O-:5])O1.OCC1=CC=CC=C1|(5, 4);((4, 1), 2);((2, 3), 3) | CC1=CC(C)=NC(C)=C1.CC1=CC2=C(CC(C)(C)C([N+]#N)=C2[O-])O1.OCC1=CC=CC=C1 | CC1=CC(C)=NC(C)=C1.CC1=CC2=C(CC(C)(C)C2=C=O)O1.N#N.OCC1=CC=CC=C1 | CC1=C[C:1]2=C(CC(C)(C)[C:2]([N+:3]#N)=[C:4]2[O-:5])O1|(5, 4);((4, 1), 2);((2, 3), 3) | CC1=CC2=C(CC(C)(C)C([N+]#N)=C2[O-])O1 | CC1=CC2=C(CC(C)(C)C2=C=O)O1.N#N | CC1=CC(C)=NC(C)=C1.CC1=CC2=C(CC(C)(C)C2=C=O)O1.N#N.OCC1=CC=CC=C1 | CC1=CC2=C(CC(C)(C)C2=C=O)O1.N#N |
train | pmechdb_split_0 | 0 | 221 | C1=CC=[N:1]C=C1.CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)C1=CC=C(N3CC[N+:2](S(=O)([O-])(Cl)C4=CC=C(C)C=C4)([H:3])CC3)C=C1)O2|(1, 3);((3, 2), 2) | 1 | 0 | true | C1=CC=[N:1]C=C1.CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)C1=CC=C(N3CC[N+:2](S(=O)([O-])(Cl)C4=CC=C(C)C=C4)([H:3])CC3)C=C1)O2|(1, 3);((3, 2), 2) | C1=CC=NC=C1.CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)C1=CC=C(N3CC[NH+](S(=O)([O-])(Cl)C4=CC=C(C)C=C4)CC3)C=C1)O2 | C1=CC=[NH+]C=C1.CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)C1=CC=C(N3CCN(S(=O)([O-])(Cl)C4=CC=C(C)C=C4)CC3)C=C1)O2 | C1=CC=[N:1]C=C1.CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)C1=CC=C(N3CC[N+:2](S(=O)([O-])(Cl)C4=CC=C(C)C=C4)([H:3])CC3)C=C1)O2|(1, 3);((3, 2), 2) | C1=CC=NC=C1.CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)C1=CC=C(N3CC[NH+](S(=O)([O-])(Cl)C4=CC=C(C)C=C4)CC3)C=C1)O2 | C1=CC=[NH+]C=C1.CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)C1=CC=C(N3CCN(S(=O)([O-])(Cl)C4=CC=C(C)C=C4)CC3)C=C1)O2 | C1=CC=[NH+]C=C1.CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)C1=CC=C(N3CCN(S(=O)([O-])(Cl)C4=CC=C(C)C=C4)CC3)C=C1)O2 | C1=CC=[NH+]C=C1.CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)C1=CC=C(N3CCN(S(=O)([O-])(Cl)C4=CC=C(C)C=C4)CC3)C=C1)O2 |
train | pmechdb_split_0 | 0 | 222 | CCOC(=O)CCC(C)(OCC)[O+:1](CC)[H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | CCOC(=O)CCC(C)(OCC)[O+:1](CC)[H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1) | CCOC(=O)CCC(C)(OCC)[OH+]CC.O=S(=O)([O-])O | CCOC(=O)CCC(C)(OCC)OCC.O=S(=O)(O)O | CCOC(=O)CCC(C)(OCC)[O+:1](CC)[H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1) | CCOC(=O)CCC(C)(OCC)[OH+]CC.O=S(=O)([O-])O | CCOC(=O)CCC(C)(OCC)OCC.O=S(=O)(O)O | CCOC(=O)CCC(C)(OCC)OCC.O=S(=O)(O)O | CCOC(=O)CCC(C)(OCC)OCC.O=S(=O)(O)O |
train | pmechdb_split_0 | 0 | 223 | CC1CCC(C2=CC=CC=C2)[C:1](C)=[CH:2]1.[H:3][Cl:4]|((1, 2), 3);((3, 4), 4) | 1 | 0 | true | CC1CCC(C2=CC=CC=C2)[C:1](C)=[CH:2]1.[H:3][Cl:4]|((1, 2), 3);((3, 4), 4) | CC1=CC(C)CCC1C1=CC=CC=C1.Cl | C[C+]1CC(C)CCC1C1=CC=CC=C1.[Cl-] | CC1CCC(C2=CC=CC=C2)[C:1](C)=[CH:2]1.[H:3][Cl:4]|((1, 2), 3);((3, 4), 4) | CC1=CC(C)CCC1C1=CC=CC=C1.Cl | C[C+]1CC(C)CCC1C1=CC=CC=C1.[Cl-] | C[C+]1CC(C)CCC1C1=CC=CC=C1.[Cl-] | C[C+]1CC(C)CCC1C1=CC=CC=C1.[Cl-] |
train | pmechdb_split_0 | 0 | 224 | C[NH+:1](C)[Si-:2](C)(C)(C)Cl|((2, 1), 1) | 1 | 0 | true | C[NH+:1](C)[Si-:2](C)(C)(C)Cl|((2, 1), 1) | C[NH+](C)[Si-](C)(C)(C)Cl | CNC.C[Si](C)(C)Cl | C[NH+:1](C)[Si-:2](C)(C)(C)Cl|((2, 1), 1) | C[NH+](C)[Si-](C)(C)(C)Cl | CNC.C[Si](C)(C)Cl | CNC.C[Si](C)(C)Cl | CNC.C[Si](C)(C)Cl |
train | pmechdb_split_0 | 0 | 225 | CC(=O)[O-:1].O=C(OC1CCC(O)([N+:2]2([H:3])CCN(C3=CC=CC=C3)CC2)CC1)C1=CC=CC=C1|(1, 3);((3, 2), 2) | 1 | 0 | true | CC(=O)[O-:1].O=C(OC1CCC(O)([N+:2]2([H:3])CCN(C3=CC=CC=C3)CC2)CC1)C1=CC=CC=C1|(1, 3);((3, 2), 2) | CC(=O)[O-].O=C(OC1CCC(O)([NH+]2CCN(C3=CC=CC=C3)CC2)CC1)C1=CC=CC=C1 | CC(=O)O.O=C(OC1CCC(O)(N2CCN(C3=CC=CC=C3)CC2)CC1)C1=CC=CC=C1 | CC(=O)[O-:1].O=C(OC1CCC(O)([N+:2]2([H:3])CCN(C3=CC=CC=C3)CC2)CC1)C1=CC=CC=C1|(1, 3);((3, 2), 2) | CC(=O)[O-].O=C(OC1CCC(O)([NH+]2CCN(C3=CC=CC=C3)CC2)CC1)C1=CC=CC=C1 | CC(=O)O.O=C(OC1CCC(O)(N2CCN(C3=CC=CC=C3)CC2)CC1)C1=CC=CC=C1 | CC(=O)O.O=C(OC1CCC(O)(N2CCN(C3=CC=CC=C3)CC2)CC1)C1=CC=CC=C1 | CC(=O)O.O=C(OC1CCC(O)(N2CCN(C3=CC=CC=C3)CC2)CC1)C1=CC=CC=C1 |
train | pmechdb_split_0 | 0 | 226 | CC(C)(C)OC(C1(C(=O)CC2=CC=CC=C2)NCCC2=C1NC1=C2C=CC=C1)=[O:1].O=C(C(F)(F)F)[O:2][H:3]|(1, 3);((3, 2), 2) | 1 | 0 | true | CC(C)(C)OC(C1(C(=O)CC2=CC=CC=C2)NCCC2=C1NC1=C2C=CC=C1)=[O:1].O=C(C(F)(F)F)[O:2][H:3]|(1, 3);((3, 2), 2) | CC(C)(C)OC(=O)C1(C(=O)CC2=CC=CC=C2)NCCC2=C1NC1=CC=CC=C21.O=C(O)C(F)(F)F | CC(C)(C)OC(=[OH+])C1(C(=O)CC2=CC=CC=C2)NCCC2=C1NC1=CC=CC=C21.O=C([O-])C(F)(F)F | CC(C)(C)OC(C1(C(=O)CC2=CC=CC=C2)NCCC2=C1NC1=C2C=CC=C1)=[O:1].O=C(C(F)(F)F)[O:2][H:3]|(1, 3);((3, 2), 2) | CC(C)(C)OC(=O)C1(C(=O)CC2=CC=CC=C2)NCCC2=C1NC1=CC=CC=C21.O=C(O)C(F)(F)F | CC(C)(C)OC(=[OH+])C1(C(=O)CC2=CC=CC=C2)NCCC2=C1NC1=CC=CC=C21.O=C([O-])C(F)(F)F | CC(C)(C)OC(=[OH+])C1(C(=O)CC2=CC=CC=C2)NCCC2=C1NC1=CC=CC=C21.O=C([O-])C(F)(F)F | CC(C)(C)OC(=[OH+])C1(C(=O)CC2=CC=CC=C2)NCCC2=C1NC1=CC=CC=C21.O=C([O-])C(F)(F)F |
train | pmechdb_split_0 | 0 | 227 | C1=CC=C(C[NH2+]C2([O-:1])CCCCCCC2)C=C1.CC1=CC=C(S(=O)(=O)[O:2][H:3])C=C1|(1, 3);((3, 2), 2) | 1 | 0 | true | C1=CC=C(C[NH2+]C2([O-:1])CCCCCCC2)C=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.[O-]C1([NH2+]CC2=CC=CC=C2)CCCCCCC1 | CC1=CC=C(S(=O)(=O)[O-])C=C1.OC1([NH2+]CC2=CC=CC=C2)CCCCCCC1 | C1=CC=C(C[NH2+]C2([O-:1])CCCCCCC2)C=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.[O-]C1([NH2+]CC2=CC=CC=C2)CCCCCCC1 | CC1=CC=C(S(=O)(=O)[O-])C=C1.OC1([NH2+]CC2=CC=CC=C2)CCCCCCC1 | CC1=CC=C(S(=O)(=O)[O-])C=C1.OC1([NH2+]CC2=CC=CC=C2)CCCCCCC1 | CC1=CC=C(S(=O)(=O)[O-])C=C1.OC1([NH2+]CC2=CC=CC=C2)CCCCCCC1 |
train | pmechdb_split_0 | 0 | 228 | C[C:1]([H:2])=[C:3](C)[Br:4].[NH2-:5]|(5, 2);((2, 1), 3);((3, 4), 4) | 1 | 0 | true | C[C:1]([H:2])=[C:3](C)[Br:4].[NH2-:5]|(5, 2);((2, 1), 3);((3, 4), 4) | CC=C(C)Br.[NH2-] | CC#CC.N.[Br-] | C[C:1]([H:2])=[C:3](C)[Br:4].[NH2-:5]|(5, 2);((2, 1), 3);((3, 4), 4) | CC=C(C)Br.[NH2-] | CC#CC.N.[Br-] | CC#CC.N.[Br-] | CC#CC.N.[Br-] |
train | pmechdb_split_0 | 0 | 229 | O=S(=O)(O)[C:1]1([H:2])C=C[C+:3](CC=CCO)[CH:4]=[CH:5]1.O=S(=O)(O)[O-:6]|(6, 2);((2, 1), 5);((5, 4), 3) | 1 | 0 | true | O=S(=O)(O)[C:1]1([H:2])C=C[C+:3](CC=CCO)[CH:4]=[CH:5]1.O=S(=O)(O)[O-:6]|(6, 2);((2, 1), 5);((5, 4), 3) | O=S(=O)(O)C1C=C[C+](CC=CCO)C=C1.O=S(=O)([O-])O | O=S(=O)(O)C1=CC=C(CC=CCO)C=C1.O=S(=O)(O)O | O=S(=O)(O)[C:1]1([H:2])C=C[C+:3](CC=CCO)[CH:4]=[CH:5]1.O=S(=O)(O)[O-:6]|(6, 2);((2, 1), 5);((5, 4), 3) | O=S(=O)(O)C1C=C[C+](CC=CCO)C=C1.O=S(=O)([O-])O | O=S(=O)(O)C1=CC=C(CC=CCO)C=C1.O=S(=O)(O)O | O=S(=O)(O)C1=CC=C(CC=CCO)C=C1.O=S(=O)(O)O | O=S(=O)(O)C1=CC=C(CC=CCO)C=C1.O=S(=O)(O)O |
train | pmechdb_split_0 | 0 | 230 | BrC1=CN=CC2=C1CCC[C:1]2=[O:2].C1=CC=[NH+]C=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.CCCC[NH2:3]|(3, 1);((1, 2), 2) | 1 | 0 | true | BrC1=CN=CC2=C1CCC[C:1]2=[O:2].C1=CC=[NH+]C=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.CCCC[NH2:3]|(3, 1);((1, 2), 2) | C1=CC=[NH+]C=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.CCCCN.O=C1CCCC2=C1C=NC=C2Br | C1=CC=[NH+]C=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.CCCC[NH2+]C1([O-])CCCC2=C1C=NC=C2Br | BrC1=CN=CC2=C1CCC[C:1]2=[O:2].CCCC[NH2:3]|(3, 1);((1, 2), 2) | CCCCN.O=C1CCCC2=C1C=NC=C2Br | CCCC[NH2+]C1([O-])CCCC2=C1C=NC=C2Br | C1=CC=[NH+]C=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.CCCC[NH2+]C1([O-])CCCC2=C1C=NC=C2Br | CCCC[NH2+]C1([O-])CCCC2=C1C=NC=C2Br |
train | pmechdb_split_0 | 0 | 231 | CC(C)[C:1]1([H:2])OC([N+](=O)[O-])=C[CH+:3]1.[F-:4]|(4, 2);((2, 1), 3) | 1 | 0 | true | CC(C)[C:1]1([H:2])OC([N+](=O)[O-])=C[CH+:3]1.[F-:4]|(4, 2);((2, 1), 3) | CC(C)C1[CH+]C=C([N+](=O)[O-])O1.[F-] | CC(C)C1=CC=C([N+](=O)[O-])O1.F | CC(C)[C:1]1([H:2])OC([N+](=O)[O-])=C[CH+:3]1.[F-:4]|(4, 2);((2, 1), 3) | CC(C)C1[CH+]C=C([N+](=O)[O-])O1.[F-] | CC(C)C1=CC=C([N+](=O)[O-])O1.F | CC(C)C1=CC=C([N+](=O)[O-])O1.F | CC(C)C1=CC=C([N+](=O)[O-])O1.F |
train | pmechdb_split_0 | 0 | 232 | C1C[CH:1]=[C:2]([O-:3])C1.C[CH:4]=[O:5]|(3, 2);((2, 1), 4);((4, 5), 5) | 1 | 0 | true | C1C[CH:1]=[C:2]([O-:3])C1.C[CH:4]=[O:5]|(3, 2);((2, 1), 4);((4, 5), 5) | CC=O.[O-]C1=CCCC1 | CC([O-])C1CCCC1=O | C1C[CH:1]=[C:2]([O-:3])C1.C[CH:4]=[O:5]|(3, 2);((2, 1), 4);((4, 5), 5) | CC=O.[O-]C1=CCCC1 | CC([O-])C1CCCC1=O | CC([O-])C1CCCC1=O | CC([O-])C1CCCC1=O |
train | pmechdb_split_0 | 0 | 233 | CC1(C)CCC(=O)[CH:1]([H:2])[C:3]1=[OH+:4].CC[O-:5]|(5, 2);((2, 1), 3);((3, 4), 4) | 1 | 0 | true | CC1(C)CCC(=O)[CH:1]([H:2])[C:3]1=[OH+:4].CC[O-:5]|(5, 2);((2, 1), 3);((3, 4), 4) | CC1(C)CCC(=O)CC1=[OH+].CC[O-] | CC1(C)CCC(=O)C=C1O.CCO | CC1(C)CCC(=O)[CH:1]([H:2])[C:3]1=[OH+:4].CC[O-:5]|(5, 2);((2, 1), 3);((3, 4), 4) | CC1(C)CCC(=O)CC1=[OH+].CC[O-] | CC1(C)CCC(=O)C=C1O.CCO | CC1(C)CCC(=O)C=C1O.CCO | CC1(C)CCC(=O)C=C1O.CCO |
train | pmechdb_split_0 | 0 | 234 | CCOCC.O=C1C=C[C:1]([OH+:2][B-](F)(F)F)([O:3]CC(CO)(C2=CC=CC=C2)C2=CC=CC=C2)C1.OCC(CO)(C1=CC=CC=C1)C1=CC=CC=C1|(3, 1);((1, 2), 2) | 1 | 0 | true | CCOCC.O=C1C=C[C:1]([OH+:2][B-](F)(F)F)([O:3]CC(CO)(C2=CC=CC=C2)C2=CC=CC=C2)C1.OCC(CO)(C1=CC=CC=C1)C1=CC=CC=C1|(3, 1);((1, 2), 2) | CCOCC.O=C1C=CC(OCC(CO)(C2=CC=CC=C2)C2=CC=CC=C2)([OH+][B-](F)(F)F)C1.OCC(CO)(C1=CC=CC=C1)C1=CC=CC=C1 | CCOCC.O=C1C=CC(=[O+]CC(CO)(C2=CC=CC=C2)C2=CC=CC=C2)C1.OCC(CO)(C1=CC=CC=C1)C1=CC=CC=C1.O[B-](F)(F)F | O=C1C=C[C:1]([OH+:2][B-](F)(F)F)([O:3]CC(CO)(C2=CC=CC=C2)C2=CC=CC=C2)C1|(3, 1);((1, 2), 2) | O=C1C=CC(OCC(CO)(C2=CC=CC=C2)C2=CC=CC=C2)([OH+][B-](F)(F)F)C1 | O=C1C=CC(=[O+]CC(CO)(C2=CC=CC=C2)C2=CC=CC=C2)C1.O[B-](F)(F)F | CCOCC.O=C1C=CC(=[O+]CC(CO)(C2=CC=CC=C2)C2=CC=CC=C2)C1.OCC(CO)(C1=CC=CC=C1)C1=CC=CC=C1.O[B-](F)(F)F | O=C1C=CC(=[O+]CC(CO)(C2=CC=CC=C2)C2=CC=CC=C2)C1.O[B-](F)(F)F |
train | pmechdb_split_0 | 0 | 235 | CO[CH:1]([NH+:2](C)C)[OH:3].[Cl-]|(3, 1);((1, 2), 2) | 1 | 0 | true | CO[CH:1]([NH+:2](C)C)[OH:3].[Cl-]|(3, 1);((1, 2), 2) | COC(O)[NH+](C)C.[Cl-] | CNC.COC=[OH+].[Cl-] | CO[CH:1]([NH+:2](C)C)[OH:3]|(3, 1);((1, 2), 2) | COC(O)[NH+](C)C | CNC.COC=[OH+] | CNC.COC=[OH+].[Cl-] | CNC.COC=[OH+] |
train | pmechdb_split_0 | 0 | 236 | CO[CH:1]=[NH2+:2].[Cl-].[OH2:3]|(3, 1);((1, 2), 2) | 1 | 0 | true | CO[CH:1]=[NH2+:2].[Cl-].[OH2:3]|(3, 1);((1, 2), 2) | COC=[NH2+].O.[Cl-] | COC(N)[OH2+].[Cl-] | CO[CH:1]=[NH2+:2].[OH2:3]|(3, 1);((1, 2), 2) | COC=[NH2+].O | COC(N)[OH2+] | COC(N)[OH2+].[Cl-] | COC(N)[OH2+] |
train | pmechdb_split_0 | 0 | 237 | CC1=CC=C(S(=O)(=O)[O:1][H:2])C=C1.COC1=CC2=C(C=C1)C1CCC3(C)C4(O)CCC3(CC4[OH:3])C1CC2|(3, 2);((2, 1), 1) | 1 | 0 | true | CC1=CC=C(S(=O)(=O)[O:1][H:2])C=C1.COC1=CC2=C(C=C1)C1CCC3(C)C4(O)CCC3(CC4[OH:3])C1CC2|(3, 2);((2, 1), 1) | CC1=CC=C(S(=O)(=O)O)C=C1.COC1=CC2=C(C=C1)C1CCC3(C)C4(O)CCC3(CC4O)C1CC2 | CC1=CC=C(S(=O)(=O)[O-])C=C1.COC1=CC2=C(C=C1)C1CCC3(C)C4(O)CCC3(CC4[OH2+])C1CC2 | CC1=CC=C(S(=O)(=O)[O:1][H:2])C=C1.COC1=CC2=C(C=C1)C1CCC3(C)C4(O)CCC3(CC4[OH:3])C1CC2|(3, 2);((2, 1), 1) | CC1=CC=C(S(=O)(=O)O)C=C1.COC1=CC2=C(C=C1)C1CCC3(C)C4(O)CCC3(CC4O)C1CC2 | CC1=CC=C(S(=O)(=O)[O-])C=C1.COC1=CC2=C(C=C1)C1CCC3(C)C4(O)CCC3(CC4[OH2+])C1CC2 | CC1=CC=C(S(=O)(=O)[O-])C=C1.COC1=CC2=C(C=C1)C1CCC3(C)C4(O)CCC3(CC4[OH2+])C1CC2 | CC1=CC=C(S(=O)(=O)[O-])C=C1.COC1=CC2=C(C=C1)C1CCC3(C)C4(O)CCC3(CC4[OH2+])C1CC2 |
train | pmechdb_split_0 | 0 | 238 | CC(=O)CCC(C)(NCCO)[OH:1].CC(=O)[O:2][H:3]|(1, 3);((3, 2), 2) | 1 | 0 | true | CC(=O)CCC(C)(NCCO)[OH:1].CC(=O)[O:2][H:3]|(1, 3);((3, 2), 2) | CC(=O)CCC(C)(O)NCCO.CC(=O)O | CC(=O)CCC(C)([OH2+])NCCO.CC(=O)[O-] | CC(=O)CCC(C)(NCCO)[OH:1].CC(=O)[O:2][H:3]|(1, 3);((3, 2), 2) | CC(=O)CCC(C)(O)NCCO.CC(=O)O | CC(=O)CCC(C)([OH2+])NCCO.CC(=O)[O-] | CC(=O)CCC(C)([OH2+])NCCO.CC(=O)[O-] | CC(=O)CCC(C)([OH2+])NCCO.CC(=O)[O-] |
train | pmechdb_split_0 | 0 | 239 | CC(C)[C:1]1([OH:2])CC[C:3]([O-:4])=[CH:5]1.CCO.O.[OH2+][Na]|(4, 3);((3, 5), 1);((1, 2), 2) | 1 | 0 | true | CC(C)[C:1]1([OH:2])CC[C:3]([O-:4])=[CH:5]1.CCO.O.[OH2+][Na]|(4, 3);((3, 5), 1);((1, 2), 2) | CC(C)C1(O)C=C([O-])CC1.CCO.O.[OH2+][Na] | CC(C)C1=CC(=O)CC1.CCO.O.[OH-].[OH2+][Na] | CC(C)[C:1]1([OH:2])CC[C:3]([O-:4])=[CH:5]1|(4, 3);((3, 5), 1);((1, 2), 2) | CC(C)C1(O)C=C([O-])CC1 | CC(C)C1=CC(=O)CC1.[OH-] | CC(C)C1=CC(=O)CC1.CCO.O.[OH-].[OH2+][Na] | CC(C)C1=CC(=O)CC1.[OH-] |
train | pmechdb_split_0 | 0 | 240 | CCO[C:1](C)([NH2+:2]CC)[OH:3]|(3, 1);((1, 2), 2) | 1 | 0 | true | CCO[C:1](C)([NH2+:2]CC)[OH:3]|(3, 1);((1, 2), 2) | CC[NH2+]C(C)(O)OCC | CCN.CCOC(C)=[OH+] | CCO[C:1](C)([NH2+:2]CC)[OH:3]|(3, 1);((1, 2), 2) | CC[NH2+]C(C)(O)OCC | CCN.CCOC(C)=[OH+] | CCN.CCOC(C)=[OH+] | CCN.CCOC(C)=[OH+] |
train | pmechdb_split_0 | 0 | 241 | C[CH+:1]CCO[C:2]1=[CH:3]C=CC=C1|((2, 3), 1) | 1 | 0 | true | C[CH+:1]CCO[C:2]1=[CH:3]C=CC=C1|((2, 3), 1) | C[CH+]CCOC1=CC=CC=C1 | CC1CCO[C+]2C=CC=CC21 | C[CH+:1]CCO[C:2]1=[CH:3]C=CC=C1|((2, 3), 1) | C[CH+]CCOC1=CC=CC=C1 | CC1CCO[C+]2C=CC=CC21 | CC1CCO[C+]2C=CC=CC21 | CC1CCO[C+]2C=CC=CC21 |
train | pmechdb_split_0 | 0 | 242 | BrC(Br)Br.Br[P+:1](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.ClC1=CC(Br)=CC=C1C[O-:2]|(2, 1) | 1 | 0 | true | BrC(Br)Br.Br[P+:1](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.ClC1=CC(Br)=CC=C1C[O-:2]|(2, 1) | BrC(Br)Br.Br[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.[O-]CC1=CC=C(Br)C=C1Cl | BrC(Br)Br.ClC1=CC(Br)=CC=C1COP(Br)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | Br[P+:1](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.ClC1=CC(Br)=CC=C1C[O-:2]|(2, 1) | Br[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.[O-]CC1=CC=C(Br)C=C1Cl | ClC1=CC(Br)=CC=C1COP(Br)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | BrC(Br)Br.ClC1=CC(Br)=CC=C1COP(Br)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | ClC1=CC(Br)=CC=C1COP(Br)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 |
train | pmechdb_split_0 | 0 | 243 | CCCCBr.CCO[Si-](OCC)(OCC)(C1=CC2=C(C=C1)N(C)C=C2)[O:1]CC.[Li+:2]|(1, 2) | 1 | 0 | true | CCCCBr.CCO[Si-](OCC)(OCC)(C1=CC2=C(C=C1)N(C)C=C2)[O:1]CC.[Li+:2]|(1, 2) | CCCCBr.CCO[Si-](OCC)(OCC)(OCC)C1=CC2=C(C=C1)N(C)C=C2.[Li+] | CCCCBr.[Li][O+](CC)[Si-](OCC)(OCC)(OCC)C1=CC2=C(C=C1)N(C)C=C2 | CCO[Si-](OCC)(OCC)(C1=CC2=C(C=C1)N(C)C=C2)[O:1]CC.[Li+:2]|(1, 2) | CCO[Si-](OCC)(OCC)(OCC)C1=CC2=C(C=C1)N(C)C=C2.[Li+] | [Li][O+](CC)[Si-](OCC)(OCC)(OCC)C1=CC2=C(C=C1)N(C)C=C2 | CCCCBr.[Li][O+](CC)[Si-](OCC)(OCC)(OCC)C1=CC2=C(C=C1)N(C)C=C2 | [Li][O+](CC)[Si-](OCC)(OCC)(OCC)C1=CC2=C(C=C1)N(C)C=C2 |
train | pmechdb_split_0 | 0 | 244 | CC(C)[C:1](C)=[O+:2][Ti-]([Cl])([Cl])([Cl])[Cl].CC([Si](C)(C)C)=[C:3]=[CH2:4]|((3, 4), 1);((1, 2), 2) | 1 | 0 | true | CC(C)[C:1](C)=[O+:2][Ti-]([Cl])([Cl])([Cl])[Cl].CC([Si](C)(C)C)=[C:3]=[CH2:4]|((3, 4), 1);((1, 2), 2) | C=C=C(C)[Si](C)(C)C.CC(=[O+][Ti-]([Cl])([Cl])([Cl])[Cl])C(C)C | CC(=[C+]CC(C)([O][Ti-]([Cl])([Cl])([Cl])[Cl])C(C)C)[Si](C)(C)C | CC(C)[C:1](C)=[O+:2][Ti-]([Cl])([Cl])([Cl])[Cl].CC([Si](C)(C)C)=[C:3]=[CH2:4]|((3, 4), 1);((1, 2), 2) | C=C=C(C)[Si](C)(C)C.CC(=[O+][Ti-]([Cl])([Cl])([Cl])[Cl])C(C)C | CC(=[C+]CC(C)([O][Ti-]([Cl])([Cl])([Cl])[Cl])C(C)C)[Si](C)(C)C | CC(=[C+]CC(C)([O][Ti-]([Cl])([Cl])([Cl])[Cl])C(C)C)[Si](C)(C)C | CC(=[C+]CC(C)([O][Ti-]([Cl])([Cl])([Cl])[Cl])C(C)C)[Si](C)(C)C |
train | pmechdb_split_0 | 0 | 245 | C=C[C:1](C#N)([O:2]C(C)=O)[O-:3]|(3, 1);((1, 2), 2) | 1 | 0 | true | C=C[C:1](C#N)([O:2]C(C)=O)[O-:3]|(3, 1);((1, 2), 2) | C=CC([O-])(C#N)OC(C)=O | C=CC(=O)C#N.CC(=O)[O-] | C=C[C:1](C#N)([O:2]C(C)=O)[O-:3]|(3, 1);((1, 2), 2) | C=CC([O-])(C#N)OC(C)=O | C=CC(=O)C#N.CC(=O)[O-] | C=CC(=O)C#N.CC(=O)[O-] | C=CC(=O)C#N.CC(=O)[O-] |
train | pmechdb_split_0 | 0 | 246 | C[C:1](C)=[N+:2](C)C.C[O:3][B-](F)(F)F|(3, 1);((1, 2), 2) | 1 | 0 | true | C[C:1](C)=[N+:2](C)C.C[O:3][B-](F)(F)F|(3, 1);((1, 2), 2) | CC(C)=[N+](C)C.CO[B-](F)(F)F | CN(C)C(C)(C)[O+](C)[B-](F)(F)F | C[C:1](C)=[N+:2](C)C.C[O:3][B-](F)(F)F|(3, 1);((1, 2), 2) | CC(C)=[N+](C)C.CO[B-](F)(F)F | CN(C)C(C)(C)[O+](C)[B-](F)(F)F | CN(C)C(C)(C)[O+](C)[B-](F)(F)F | CN(C)C(C)(C)[O+](C)[B-](F)(F)F |
train | pmechdb_split_0 | 0 | 247 | N#[C:1][H:2].N=C1NC=CC(=[NH:3])N1.O|(3, 2);((2, 1), 1) | 1 | 0 | true | N#[C:1][H:2].N=C1NC=CC(=[NH:3])N1.O|(3, 2);((2, 1), 1) | C#N.N=C1C=CNC(=N)N1.O | N=C1NC=CC(=[NH2+])N1.O.[C-]#N | N#[C:1][H:2].N=C1NC=CC(=[NH:3])N1|(3, 2);((2, 1), 1) | C#N.N=C1C=CNC(=N)N1 | N=C1NC=CC(=[NH2+])N1.[C-]#N | N=C1NC=CC(=[NH2+])N1.O.[C-]#N | N=C1NC=CC(=[NH2+])N1.[C-]#N |
train | pmechdb_split_0 | 0 | 248 | CC[CH:1](CC)[Br:2].CC[O-:3]|(3, 1);((1, 2), 2) | 1 | 0 | true | CC[CH:1](CC)[Br:2].CC[O-:3]|(3, 1);((1, 2), 2) | CCC(Br)CC.CC[O-] | CCOC(CC)CC.[Br-] | CC[CH:1](CC)[Br:2].CC[O-:3]|(3, 1);((1, 2), 2) | CCC(Br)CC.CC[O-] | CCOC(CC)CC.[Br-] | CCOC(CC)CC.[Br-] | CCOC(CC)CC.[Br-] |
train | pmechdb_split_0 | 0 | 249 | CO[C+:1]1C(Br)=CC=C[C:2]1(S(=O)(=O)O)[H:3].O=S(=O)(O)[O-:4]|(4, 3);((3, 2), 1) | 1 | 0 | true | CO[C+:1]1C(Br)=CC=C[C:2]1(S(=O)(=O)O)[H:3].O=S(=O)(O)[O-:4]|(4, 3);((3, 2), 1) | CO[C+]1C(Br)=CC=CC1S(=O)(=O)O.O=S(=O)([O-])O | COC1=C(S(=O)(=O)O)C=CC=C1Br.O=S(=O)(O)O | CO[C+:1]1C(Br)=CC=C[C:2]1(S(=O)(=O)O)[H:3].O=S(=O)(O)[O-:4]|(4, 3);((3, 2), 1) | CO[C+]1C(Br)=CC=CC1S(=O)(=O)O.O=S(=O)([O-])O | COC1=C(S(=O)(=O)O)C=CC=C1Br.O=S(=O)(O)O | COC1=C(S(=O)(=O)O)C=CC=C1Br.O=S(=O)(O)O | COC1=C(S(=O)(=O)O)C=CC=C1Br.O=S(=O)(O)O |
train | pmechdb_split_0 | 0 | 250 | CCCCC(O)C(OC1=CC=CC=C1)C(=O)[O:1][H:2].CCOC(=O)N([P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[N-:3]C(=O)OCC|(3, 2);((2, 1), 1) | 1 | 0 | true | CCCCC(O)C(OC1=CC=CC=C1)C(=O)[O:1][H:2].CCOC(=O)N([P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[N-:3]C(=O)OCC|(3, 2);((2, 1), 1) | CCCCC(O)C(OC1=CC=CC=C1)C(=O)O.CCOC(=O)[N-]N(C(=O)OCC)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | CCCCC(O)C(OC1=CC=CC=C1)C(=O)[O-].CCOC(=O)NN(C(=O)OCC)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | CCCCC(O)C(OC1=CC=CC=C1)C(=O)[O:1][H:2].CCOC(=O)N([P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[N-:3]C(=O)OCC|(3, 2);((2, 1), 1) | CCCCC(O)C(OC1=CC=CC=C1)C(=O)O.CCOC(=O)[N-]N(C(=O)OCC)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | CCCCC(O)C(OC1=CC=CC=C1)C(=O)[O-].CCOC(=O)NN(C(=O)OCC)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | CCCCC(O)C(OC1=CC=CC=C1)C(=O)[O-].CCOC(=O)NN(C(=O)OCC)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | CCCCC(O)C(OC1=CC=CC=C1)C(=O)[O-].CCOC(=O)NN(C(=O)OCC)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 |
train | pmechdb_split_0 | 0 | 251 | C[N:1](C)N.N#CC1=CC=C([CH2:2][Cl:3])C=C1|(1, 2);((2, 3), 3) | 1 | 0 | true | C[N:1](C)N.N#CC1=CC=C([CH2:2][Cl:3])C=C1|(1, 2);((2, 3), 3) | CN(C)N.N#CC1=CC=C(CCl)C=C1 | C[N+](C)(N)CC1=CC=C(C#N)C=C1.[Cl-] | C[N:1](C)N.N#CC1=CC=C([CH2:2][Cl:3])C=C1|(1, 2);((2, 3), 3) | CN(C)N.N#CC1=CC=C(CCl)C=C1 | C[N+](C)(N)CC1=CC=C(C#N)C=C1.[Cl-] | C[N+](C)(N)CC1=CC=C(C#N)C=C1.[Cl-] | C[N+](C)(N)CC1=CC=C(C#N)C=C1.[Cl-] |
train | pmechdb_split_0 | 0 | 252 | CCC(O)[C:1](O)([OH:2])[OH+:3]CC[NH3+]|(2, 1);((1, 3), 3) | 1 | 0 | true | CCC(O)[C:1](O)([OH:2])[OH+:3]CC[NH3+]|(2, 1);((1, 3), 3) | CCC(O)C(O)(O)[OH+]CC[NH3+] | CCC(O)C(O)=[OH+].[NH3+]CCO | CCC(O)[C:1](O)([OH:2])[OH+:3]CC[NH3+]|(2, 1);((1, 3), 3) | CCC(O)C(O)(O)[OH+]CC[NH3+] | CCC(O)C(O)=[OH+].[NH3+]CCO | CCC(O)C(O)=[OH+].[NH3+]CCO | CCC(O)C(O)=[OH+].[NH3+]CCO |
train | pmechdb_split_0 | 0 | 253 | CC1=C2C3=CC(O[CH:1]=[OH+:2])=CC=C3N(C)C2=C(C)C2=C1C=NC=C2.C[OH:3].O=S(=O)([O-])O|(3, 1);((1, 2), 2) | 1 | 0 | true | CC1=C2C3=CC(O[CH:1]=[OH+:2])=CC=C3N(C)C2=C(C)C2=C1C=NC=C2.C[OH:3].O=S(=O)([O-])O|(3, 1);((1, 2), 2) | CC1=C2C3=CC(OC=[OH+])=CC=C3N(C)C2=C(C)C2=C1C=NC=C2.CO.O=S(=O)([O-])O | C[OH+]C(O)OC1=CC=C2C(=C1)C1=C(C)C3=C(C=CN=C3)C(C)=C1N2C.O=S(=O)([O-])O | CC1=C2C3=CC(O[CH:1]=[OH+:2])=CC=C3N(C)C2=C(C)C2=C1C=NC=C2.C[OH:3]|(3, 1);((1, 2), 2) | CC1=C2C3=CC(OC=[OH+])=CC=C3N(C)C2=C(C)C2=C1C=NC=C2.CO | C[OH+]C(O)OC1=CC=C2C(=C1)C1=C(C)C3=C(C=CN=C3)C(C)=C1N2C | C[OH+]C(O)OC1=CC=C2C(=C1)C1=C(C)C3=C(C=CN=C3)C(C)=C1N2C.O=S(=O)([O-])O | C[OH+]C(O)OC1=CC=C2C(=C1)C1=C(C)C3=C(C=CN=C3)C(C)=C1N2C |
train | pmechdb_split_0 | 0 | 254 | CCC(N)=[O+:1][H:2].[OH2:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | CCC(N)=[O+:1][H:2].[OH2:3]|(3, 2);((2, 1), 1) | CCC(N)=[OH+].O | CCC(N)=O.[OH3+] | CCC(N)=[O+:1][H:2].[OH2:3]|(3, 2);((2, 1), 1) | CCC(N)=[OH+].O | CCC(N)=O.[OH3+] | CCC(N)=O.[OH3+] | CCC(N)=O.[OH3+] |
train | pmechdb_split_0 | 0 | 255 | C[S+]([O-])CC(OCC1=CC=CC=C1)C1OC(C)(C)OC1C(C[S+](C)O[C:1](C(F)(F)F)([O-:2])[O:3]C(=O)C(F)(F)F)OCC1=CC=CC=C1|(2, 1);((1, 3), 3) | 1 | 0 | true | C[S+]([O-])CC(OCC1=CC=CC=C1)C1OC(C)(C)OC1C(C[S+](C)O[C:1](C(F)(F)F)([O-:2])[O:3]C(=O)C(F)(F)F)OCC1=CC=CC=C1|(2, 1);((1, 3), 3) | C[S+]([O-])CC(OCC1=CC=CC=C1)C1OC(C)(C)OC1C(C[S+](C)OC([O-])(OC(=O)C(F)(F)F)C(F)(F)F)OCC1=CC=CC=C1 | C[S+]([O-])CC(OCC1=CC=CC=C1)C1OC(C)(C)OC1C(C[S+](C)OC(=O)C(F)(F)F)OCC1=CC=CC=C1.O=C([O-])C(F)(F)F | C[S+]([O-])CC(OCC1=CC=CC=C1)C1OC(C)(C)OC1C(C[S+](C)O[C:1](C(F)(F)F)([O-:2])[O:3]C(=O)C(F)(F)F)OCC1=CC=CC=C1|(2, 1);((1, 3), 3) | C[S+]([O-])CC(OCC1=CC=CC=C1)C1OC(C)(C)OC1C(C[S+](C)OC([O-])(OC(=O)C(F)(F)F)C(F)(F)F)OCC1=CC=CC=C1 | C[S+]([O-])CC(OCC1=CC=CC=C1)C1OC(C)(C)OC1C(C[S+](C)OC(=O)C(F)(F)F)OCC1=CC=CC=C1.O=C([O-])C(F)(F)F | C[S+]([O-])CC(OCC1=CC=CC=C1)C1OC(C)(C)OC1C(C[S+](C)OC(=O)C(F)(F)F)OCC1=CC=CC=C1.O=C([O-])C(F)(F)F | C[S+]([O-])CC(OCC1=CC=CC=C1)C1OC(C)(C)OC1C(C[S+](C)OC(=O)C(F)(F)F)OCC1=CC=CC=C1.O=C([O-])C(F)(F)F |
train | pmechdb_split_0 | 0 | 256 | CCCC(C)=[O+][B:1](F)F.[F-:2]|(2, 1) | 1 | 0 | true | CCCC(C)=[O+][B:1](F)F.[F-:2]|(2, 1) | CCCC(C)=[O+]B(F)F.[F-] | CCCC(C)=[O+][B-](F)(F)F | CCCC(C)=[O+][B:1](F)F.[F-:2]|(2, 1) | CCCC(C)=[O+]B(F)F.[F-] | CCCC(C)=[O+][B-](F)(F)F | CCCC(C)=[O+][B-](F)(F)F | CCCC(C)=[O+][B-](F)(F)F |
train | pmechdb_split_0 | 0 | 257 | C1=CC=C([CH:1]=[OH+:2])C=C1.C[C:3](=[CH2:4])[OH:5]|(5, 3);((3, 4), 1);((1, 2), 2) | 1 | 0 | true | C1=CC=C([CH:1]=[OH+:2])C=C1.C[C:3](=[CH2:4])[OH:5]|(5, 3);((3, 4), 1);((1, 2), 2) | C=C(C)O.[OH+]=CC1=CC=CC=C1 | CC(=[OH+])CC(O)C1=CC=CC=C1 | C1=CC=C([CH:1]=[OH+:2])C=C1.C[C:3](=[CH2:4])[OH:5]|(5, 3);((3, 4), 1);((1, 2), 2) | C=C(C)O.[OH+]=CC1=CC=CC=C1 | CC(=[OH+])CC(O)C1=CC=CC=C1 | CC(=[OH+])CC(O)C1=CC=CC=C1 | CC(=[OH+])CC(O)C1=CC=CC=C1 |
train | pmechdb_split_0 | 0 | 258 | CC(C)(C)C(OS(=O)(=O)C(F)(F)F)=[N+:1](O[Si](C)(C)C)[H:2].CC[N:3](CC)CC.O=S(=O)([O-])C(F)(F)F|(3, 2);((2, 1), 1) | 1 | 0 | true | CC(C)(C)C(OS(=O)(=O)C(F)(F)F)=[N+:1](O[Si](C)(C)C)[H:2].CC[N:3](CC)CC.O=S(=O)([O-])C(F)(F)F|(3, 2);((2, 1), 1) | CC(C)(C)C(=[NH+]O[Si](C)(C)C)OS(=O)(=O)C(F)(F)F.CCN(CC)CC.O=S(=O)([O-])C(F)(F)F | CC(C)(C)C(=NO[Si](C)(C)C)OS(=O)(=O)C(F)(F)F.CC[NH+](CC)CC.O=S(=O)([O-])C(F)(F)F | CC(C)(C)C(OS(=O)(=O)C(F)(F)F)=[N+:1](O[Si](C)(C)C)[H:2].CC[N:3](CC)CC|(3, 2);((2, 1), 1) | CC(C)(C)C(=[NH+]O[Si](C)(C)C)OS(=O)(=O)C(F)(F)F.CCN(CC)CC | CC(C)(C)C(=NO[Si](C)(C)C)OS(=O)(=O)C(F)(F)F.CC[NH+](CC)CC | CC(C)(C)C(=NO[Si](C)(C)C)OS(=O)(=O)C(F)(F)F.CC[NH+](CC)CC.O=S(=O)([O-])C(F)(F)F | CC(C)(C)C(=NO[Si](C)(C)C)OS(=O)(=O)C(F)(F)F.CC[NH+](CC)CC |
train | pmechdb_split_0 | 0 | 259 | C=C(C)C(OS(C)(=O)=O)C1OC1C(C)(C)[O:1][H:2].CC(C)(C)[O-:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | C=C(C)C(OS(C)(=O)=O)C1OC1C(C)(C)[O:1][H:2].CC(C)(C)[O-:3]|(3, 2);((2, 1), 1) | C=C(C)C(OS(C)(=O)=O)C1OC1C(C)(C)O.CC(C)(C)[O-] | C=C(C)C(OS(C)(=O)=O)C1OC1C(C)(C)[O-].CC(C)(C)O | C=C(C)C(OS(C)(=O)=O)C1OC1C(C)(C)[O:1][H:2].CC(C)(C)[O-:3]|(3, 2);((2, 1), 1) | C=C(C)C(OS(C)(=O)=O)C1OC1C(C)(C)O.CC(C)(C)[O-] | C=C(C)C(OS(C)(=O)=O)C1OC1C(C)(C)[O-].CC(C)(C)O | C=C(C)C(OS(C)(=O)=O)C1OC1C(C)(C)[O-].CC(C)(C)O | C=C(C)C(OS(C)(=O)=O)C1OC1C(C)(C)[O-].CC(C)(C)O |
train | pmechdb_split_0 | 0 | 260 | CC(=O)[O-:1].CCOC(=O)C1=C(C)[NH+:2]=[C:3](C2=CC=CC=C2)[CH:4]1[H:5].O|(1, 5);((5, 4), 3);((3, 2), 2) | 1 | 0 | true | CC(=O)[O-:1].CCOC(=O)C1=C(C)[NH+:2]=[C:3](C2=CC=CC=C2)[CH:4]1[H:5].O|(1, 5);((5, 4), 3);((3, 2), 2) | CC(=O)[O-].CCOC(=O)C1=C(C)[NH+]=C(C2=CC=CC=C2)C1.O | CC(=O)O.CCOC(=O)C1=C(C)NC(C2=CC=CC=C2)=C1.O | CC(=O)[O-:1].CCOC(=O)C1=C(C)[NH+:2]=[C:3](C2=CC=CC=C2)[CH:4]1[H:5]|(1, 5);((5, 4), 3);((3, 2), 2) | CC(=O)[O-].CCOC(=O)C1=C(C)[NH+]=C(C2=CC=CC=C2)C1 | CC(=O)O.CCOC(=O)C1=C(C)NC(C2=CC=CC=C2)=C1 | CC(=O)O.CCOC(=O)C1=C(C)NC(C2=CC=CC=C2)=C1.O | CC(=O)O.CCOC(=O)C1=C(C)NC(C2=CC=CC=C2)=C1 |
train | pmechdb_split_0 | 0 | 261 | O=C(C[NH2:1])[O][Ca:2][OH].[OH][Ca][OH2+]|(1, 2) | 1 | 0 | true | O=C(C[NH2:1])[O][Ca:2][OH].[OH][Ca][OH2+]|(1, 2) | NCC(=O)[O][Ca][OH].[OH][Ca][OH2+] | O=C1C[NH2+][Ca-]([OH])[O]1.[OH][Ca][OH2+] | O=C(C[NH2:1])[O][Ca:2][OH]|(1, 2) | NCC(=O)[O][Ca][OH] | O=C1C[NH2+][Ca-]([OH])[O]1 | O=C1C[NH2+][Ca-]([OH])[O]1.[OH][Ca][OH2+] | O=C1C[NH2+][Ca-]([OH])[O]1 |
train | pmechdb_split_0 | 0 | 262 | CC(=O)[O-:1].CS(=O)(=O)O[Si:2](C)(C)C|(1, 2) | 1 | 0 | true | CC(=O)[O-:1].CS(=O)(=O)O[Si:2](C)(C)C|(1, 2) | CC(=O)[O-].C[Si](C)(C)OS(C)(=O)=O | CC(=O)O[Si-](C)(C)(C)OS(C)(=O)=O | CC(=O)[O-:1].CS(=O)(=O)O[Si:2](C)(C)C|(1, 2) | CC(=O)[O-].C[Si](C)(C)OS(C)(=O)=O | CC(=O)O[Si-](C)(C)(C)OS(C)(=O)=O | CC(=O)O[Si-](C)(C)(C)OS(C)(=O)=O | CC(=O)O[Si-](C)(C)(C)OS(C)(=O)=O |
train | pmechdb_split_0 | 0 | 263 | CCCC[C:1](C(C)CCC1CCCC1)=[N+:2](CC)C(CC)C1CCCCC1.CCNC(CC)C1CCCCC1.N#C[BH2-:3][H:4].O.[Na+]|((3, 4), 1);((1, 2), 2) | 1 | 0 | true | CCCC[C:1](C(C)CCC1CCCC1)=[N+:2](CC)C(CC)C1CCCCC1.CCNC(CC)C1CCCCC1.N#C[BH2-:3][H:4].O.[Na+]|((3, 4), 1);((1, 2), 2) | CCCCC(C(C)CCC1CCCC1)=[N+](CC)C(CC)C1CCCCC1.CCNC(CC)C1CCCCC1.O.[BH3-]C#N.[Na+] | BC#N.CCCCC(C(C)CCC1CCCC1)N(CC)C(CC)C1CCCCC1.CCNC(CC)C1CCCCC1.O.[Na+] | CCCC[C:1](C(C)CCC1CCCC1)=[N+:2](CC)C(CC)C1CCCCC1.N#C[BH2-:3][H:4]|((3, 4), 1);((1, 2), 2) | CCCCC(C(C)CCC1CCCC1)=[N+](CC)C(CC)C1CCCCC1.[BH3-]C#N | BC#N.CCCCC(C(C)CCC1CCCC1)N(CC)C(CC)C1CCCCC1 | BC#N.CCCCC(C(C)CCC1CCCC1)N(CC)C(CC)C1CCCCC1.CCNC(CC)C1CCCCC1.O.[Na+] | BC#N.CCCCC(C(C)CCC1CCCC1)N(CC)C(CC)C1CCCCC1 |
train | pmechdb_split_0 | 0 | 264 | CC(C)[N](C(C)C)[Li:1].CC[Si](CC)(CC)C(C)C=[N:2]C(C)(C)C|(2, 1) | 1 | 0 | true | CC(C)[N](C(C)C)[Li:1].CC[Si](CC)(CC)C(C)C=[N:2]C(C)(C)C|(2, 1) | CC[Si](CC)(CC)C(C)C=NC(C)(C)C.[Li][N](C(C)C)C(C)C | CC[Si](CC)(CC)C(C)C=[N+]([Li-][N](C(C)C)C(C)C)C(C)(C)C | CC(C)[N](C(C)C)[Li:1].CC[Si](CC)(CC)C(C)C=[N:2]C(C)(C)C|(2, 1) | CC[Si](CC)(CC)C(C)C=NC(C)(C)C.[Li][N](C(C)C)C(C)C | CC[Si](CC)(CC)C(C)C=[N+]([Li-][N](C(C)C)C(C)C)C(C)(C)C | CC[Si](CC)(CC)C(C)C=[N+]([Li-][N](C(C)C)C(C)C)C(C)(C)C | CC[Si](CC)(CC)C(C)C=[N+]([Li-][N](C(C)C)C(C)C)C(C)(C)C |
train | pmechdb_split_0 | 0 | 265 | C=CCNC(C(O)CCC1=CC=CC=C1)[OH:1].C=CC[NH2+:2][H:3].OB(O)C=CC1=CC=CC=C1|(1, 3);((3, 2), 2) | 1 | 0 | true | C=CCNC(C(O)CCC1=CC=CC=C1)[OH:1].C=CC[NH2+:2][H:3].OB(O)C=CC1=CC=CC=C1|(1, 3);((3, 2), 2) | C=CCNC(O)C(O)CCC1=CC=CC=C1.C=CC[NH3+].OB(O)C=CC1=CC=CC=C1 | C=CCN.C=CCNC([OH2+])C(O)CCC1=CC=CC=C1.OB(O)C=CC1=CC=CC=C1 | C=CCNC(C(O)CCC1=CC=CC=C1)[OH:1].C=CC[NH2+:2][H:3]|(1, 3);((3, 2), 2) | C=CCNC(O)C(O)CCC1=CC=CC=C1.C=CC[NH3+] | C=CCN.C=CCNC([OH2+])C(O)CCC1=CC=CC=C1 | C=CCN.C=CCNC([OH2+])C(O)CCC1=CC=CC=C1.OB(O)C=CC1=CC=CC=C1 | C=CCN.C=CCNC([OH2+])C(O)CCC1=CC=CC=C1 |
train | pmechdb_split_0 | 0 | 266 | N#C[C:1](N)([H:2])[C:3](C#N)=[NH2+:4].N#[C-:5]|(5, 2);((2, 1), 3);((3, 4), 4) | 1 | 0 | true | N#C[C:1](N)([H:2])[C:3](C#N)=[NH2+:4].N#[C-:5]|(5, 2);((2, 1), 3);((3, 4), 4) | N#CC(=[NH2+])C(N)C#N.[C-]#N | C#N.N#CC(N)=C(N)C#N | N#C[C:1](N)([H:2])[C:3](C#N)=[NH2+:4].N#[C-:5]|(5, 2);((2, 1), 3);((3, 4), 4) | N#CC(=[NH2+])C(N)C#N.[C-]#N | C#N.N#CC(N)=C(N)C#N | C#N.N#CC(N)=C(N)C#N | C#N.N#CC(N)=C(N)C#N |
train | pmechdb_split_0 | 0 | 267 | C[N+:1](C)=[CH:2]OP(=O)(Cl)Cl.[Cl-:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | C[N+:1](C)=[CH:2]OP(=O)(Cl)Cl.[Cl-:3]|(3, 2);((2, 1), 1) | C[N+](C)=COP(=O)(Cl)Cl.[Cl-] | CN(C)C(Cl)OP(=O)(Cl)Cl | C[N+:1](C)=[CH:2]OP(=O)(Cl)Cl.[Cl-:3]|(3, 2);((2, 1), 1) | C[N+](C)=COP(=O)(Cl)Cl.[Cl-] | CN(C)C(Cl)OP(=O)(Cl)Cl | CN(C)C(Cl)OP(=O)(Cl)Cl | CN(C)C(Cl)OP(=O)(Cl)Cl |
train | pmechdb_split_0 | 0 | 268 | CC(C)NC(C)C.CC(CC(C)C(COCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)C(=O)N(C)C(C)C([OH+][Li:1])C1=CC=CC=C1.[I-].[Li][NH+](C(C)C)C(C)C.[OH-:2]|(2, 1) | 1 | 0 | true | CC(C)NC(C)C.CC(CC(C)C(COCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)C(=O)N(C)C(C)C([OH+][Li:1])C1=CC=CC=C1.[I-].[Li][NH+](C(C)C)C(C)C.[OH-:2]|(2, 1) | CC(C)NC(C)C.[I-].[Li][NH+](C(C)C)C(C)C.[Li][OH+]C(C1=CC=CC=C1)C(C)N(C)C(=O)C(C)CC(C)C(COCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C.[OH-] | CC(C)NC(C)C.CC(CC(C)C(COCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)C(=O)N(C)C(C)C([OH+][Li-][OH])C1=CC=CC=C1.[I-].[Li][NH+](C(C)C)C(C)C | CC(CC(C)C(COCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)C(=O)N(C)C(C)C([OH+][Li:1])C1=CC=CC=C1.[OH-:2]|(2, 1) | [Li][OH+]C(C1=CC=CC=C1)C(C)N(C)C(=O)C(C)CC(C)C(COCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C.[OH-] | CC(CC(C)C(COCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)C(=O)N(C)C(C)C([OH+][Li-][OH])C1=CC=CC=C1 | CC(C)NC(C)C.CC(CC(C)C(COCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)C(=O)N(C)C(C)C([OH+][Li-][OH])C1=CC=CC=C1.[I-].[Li][NH+](C(C)C)C(C)C | CC(CC(C)C(COCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)C(=O)N(C)C(C)C([OH+][Li-][OH])C1=CC=CC=C1 |
train | pmechdb_split_0 | 0 | 269 | CCOC(=O)CC[C:1](C)([NH:2]CC)[OH2+:3]|(2, 1);((1, 3), 3) | 1 | 0 | true | CCOC(=O)CC[C:1](C)([NH:2]CC)[OH2+:3]|(2, 1);((1, 3), 3) | CCNC(C)([OH2+])CCC(=O)OCC | CC[NH+]=C(C)CCC(=O)OCC.O | CCOC(=O)CC[C:1](C)([NH:2]CC)[OH2+:3]|(2, 1);((1, 3), 3) | CCNC(C)([OH2+])CCC(=O)OCC | CC[NH+]=C(C)CCC(=O)OCC.O | CC[NH+]=C(C)CCC(=O)OCC.O | CC[NH+]=C(C)CCC(=O)OCC.O |
train | pmechdb_split_0 | 0 | 270 | CC(=O)[O-].NCC[NH:1][C:2](C(=O)C1=CC=CC=C1)(C1=CC=CC=C1)[OH2+:3]|(1, 2);((2, 3), 3) | 1 | 0 | true | CC(=O)[O-].NCC[NH:1][C:2](C(=O)C1=CC=CC=C1)(C1=CC=CC=C1)[OH2+:3]|(1, 2);((2, 3), 3) | CC(=O)[O-].NCCNC([OH2+])(C(=O)C1=CC=CC=C1)C1=CC=CC=C1 | CC(=O)[O-].NCC[NH+]=C(C(=O)C1=CC=CC=C1)C1=CC=CC=C1.O | NCC[NH:1][C:2](C(=O)C1=CC=CC=C1)(C1=CC=CC=C1)[OH2+:3]|(1, 2);((2, 3), 3) | NCCNC([OH2+])(C(=O)C1=CC=CC=C1)C1=CC=CC=C1 | NCC[NH+]=C(C(=O)C1=CC=CC=C1)C1=CC=CC=C1.O | CC(=O)[O-].NCC[NH+]=C(C(=O)C1=CC=CC=C1)C1=CC=CC=C1.O | NCC[NH+]=C(C(=O)C1=CC=CC=C1)C1=CC=CC=C1.O |
train | pmechdb_split_0 | 0 | 271 | CO[C:1](O)([NH2:2])[OH2+:3]|(2, 1);((1, 3), 3) | 1 | 0 | true | CO[C:1](O)([NH2:2])[OH2+:3]|(2, 1);((1, 3), 3) | COC(N)(O)[OH2+] | COC(=[NH2+])O.O | CO[C:1](O)([NH2:2])[OH2+:3]|(2, 1);((1, 3), 3) | COC(N)(O)[OH2+] | COC(=[NH2+])O.O | COC(=[NH2+])O.O | COC(=[NH2+])O.O |
train | pmechdb_split_0 | 0 | 272 | CCCCCC[OH:1].CCOC(=O)NN(C(=O)OCC)[P+:2](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.COCOC1=C(C(=O)[O-])C(C(=O)OC)=C(C2=CC(OC)=C(OC)C=C2)C2=C1C=C(OC)C(OC)=C2OC|(1, 2) | 1 | 0 | true | CCCCCC[OH:1].CCOC(=O)NN(C(=O)OCC)[P+:2](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.COCOC1=C(C(=O)[O-])C(C(=O)OC)=C(C2=CC(OC)=C(OC)C=C2)C2=C1C=C(OC)C(OC)=C2OC|(1, 2) | CCCCCCO.CCOC(=O)NN(C(=O)OCC)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.COCOC1=C(C(=O)[O-])C(C(=O)OC)=C(C2=CC(OC)=C(OC)C=C2)C2=C1C=C(OC)C(OC)=C2OC | CCCCCC[OH+]P(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)N(NC(=O)OCC)C(=O)OCC.COCOC1=C(C(=O)[O-])C(C(=O)OC)=C(C2=CC(OC)=C(OC)C=C2)C2=C1C=C(OC)C(OC)=C2OC | CCCCCC[OH:1].CCOC(=O)NN(C(=O)OCC)[P+:2](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1|(1, 2) | CCCCCCO.CCOC(=O)NN(C(=O)OCC)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | CCCCCC[OH+]P(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)N(NC(=O)OCC)C(=O)OCC | CCCCCC[OH+]P(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)N(NC(=O)OCC)C(=O)OCC.COCOC1=C(C(=O)[O-])C(C(=O)OC)=C(C2=CC(OC)=C(OC)C=C2)C2=C1C=C(OC)C(OC)=C2OC | CCCCCC[OH+]P(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)N(NC(=O)OCC)C(=O)OCC |
train | pmechdb_split_0 | 0 | 273 | CCOCC.COC1=CC(CC(CCOCC2=CC=CC=C2)[O:1][CH2:2][OH+:3]C)=C(OC)C2=CC=CC(OC)=C12.CO[B-](F)(F)F|(1, 2);((2, 3), 3) | 1 | 0 | true | CCOCC.COC1=CC(CC(CCOCC2=CC=CC=C2)[O:1][CH2:2][OH+:3]C)=C(OC)C2=CC=CC(OC)=C12.CO[B-](F)(F)F|(1, 2);((2, 3), 3) | CCOCC.COC1=C(CC(CCOCC2=CC=CC=C2)OC[OH+]C)C=C(OC)C2=C(OC)C=CC=C12.CO[B-](F)(F)F | C=[O+]C(CCOCC1=CC=CC=C1)CC1=C(OC)C2=CC=CC(OC)=C2C(OC)=C1.CCOCC.CO.CO[B-](F)(F)F | COC1=CC(CC(CCOCC2=CC=CC=C2)[O:1][CH2:2][OH+:3]C)=C(OC)C2=CC=CC(OC)=C12|(1, 2);((2, 3), 3) | COC1=C(CC(CCOCC2=CC=CC=C2)OC[OH+]C)C=C(OC)C2=C(OC)C=CC=C12 | C=[O+]C(CCOCC1=CC=CC=C1)CC1=C(OC)C2=CC=CC(OC)=C2C(OC)=C1.CO | C=[O+]C(CCOCC1=CC=CC=C1)CC1=C(OC)C2=CC=CC(OC)=C2C(OC)=C1.CCOCC.CO.CO[B-](F)(F)F | C=[O+]C(CCOCC1=CC=CC=C1)CC1=C(OC)C2=CC=CC(OC)=C2C(OC)=C1.CO |
train | pmechdb_split_0 | 0 | 274 | CCOC(=O)[CH:1]([H:2])[C:3](OCC)=[O:4].C[C:5](=[CH2:6])[O-:7]|(7, 5);((5, 6), 2);((2, 1), 3);((3, 4), 4) | 1 | 0 | true | CCOC(=O)[CH:1]([H:2])[C:3](OCC)=[O:4].C[C:5](=[CH2:6])[O-:7]|(7, 5);((5, 6), 2);((2, 1), 3);((3, 4), 4) | C=C(C)[O-].CCOC(=O)CC(=O)OCC | CC(C)=O.CCOC(=O)C=C([O-])OCC | CCOC(=O)[CH:1]([H:2])[C:3](OCC)=[O:4].C[C:5](=[CH2:6])[O-:7]|(7, 5);((5, 6), 2);((2, 1), 3);((3, 4), 4) | C=C(C)[O-].CCOC(=O)CC(=O)OCC | CC(C)=O.CCOC(=O)C=C([O-])OCC | CC(C)=O.CCOC(=O)C=C([O-])OCC | CC(C)=O.CCOC(=O)C=C([O-])OCC |
train | pmechdb_split_0 | 0 | 275 | CO.C[O+:1]=[CH2:2].O.O=C(O)C(CC1=CC=C(O)C=C1)[NH2:3].[Cl-]|(3, 2);((2, 1), 1) | 1 | 0 | true | CO.C[O+:1]=[CH2:2].O.O=C(O)C(CC1=CC=C(O)C=C1)[NH2:3].[Cl-]|(3, 2);((2, 1), 1) | C=[O+]C.CO.NC(CC1=CC=C(O)C=C1)C(=O)O.O.[Cl-] | CO.COC[NH2+]C(CC1=CC=C(O)C=C1)C(=O)O.O.[Cl-] | C[O+:1]=[CH2:2].O=C(O)C(CC1=CC=C(O)C=C1)[NH2:3]|(3, 2);((2, 1), 1) | C=[O+]C.NC(CC1=CC=C(O)C=C1)C(=O)O | COC[NH2+]C(CC1=CC=C(O)C=C1)C(=O)O | CO.COC[NH2+]C(CC1=CC=C(O)C=C1)C(=O)O.O.[Cl-] | COC[NH2+]C(CC1=CC=C(O)C=C1)C(=O)O |
train | pmechdb_split_0 | 0 | 276 | CC(Br)(Br)[C:1]([C:2](Br)(Br)[H:3])=[O:4].[OH-:5]|(5, 3);((3, 2), 1);((1, 4), 4) | 1 | 0 | true | CC(Br)(Br)[C:1]([C:2](Br)(Br)[H:3])=[O:4].[OH-:5]|(5, 3);((3, 2), 1);((1, 4), 4) | CC(Br)(Br)C(=O)C(Br)Br.[OH-] | CC(Br)(Br)C([O-])=C(Br)Br.O | CC(Br)(Br)[C:1]([C:2](Br)(Br)[H:3])=[O:4].[OH-:5]|(5, 3);((3, 2), 1);((1, 4), 4) | CC(Br)(Br)C(=O)C(Br)Br.[OH-] | CC(Br)(Br)C([O-])=C(Br)Br.O | CC(Br)(Br)C([O-])=C(Br)Br.O | CC(Br)(Br)C([O-])=C(Br)Br.O |
train | pmechdb_split_0 | 0 | 277 | CC(=O)[O:1][H:2].CCOC(=O)C1=C(C)NC(C2=CC=CC=C2)([OH:3])C1.O|(3, 2);((2, 1), 1) | 1 | 0 | true | CC(=O)[O:1][H:2].CCOC(=O)C1=C(C)NC(C2=CC=CC=C2)([OH:3])C1.O|(3, 2);((2, 1), 1) | CC(=O)O.CCOC(=O)C1=C(C)NC(O)(C2=CC=CC=C2)C1.O | CC(=O)[O-].CCOC(=O)C1=C(C)NC([OH2+])(C2=CC=CC=C2)C1.O | CC(=O)[O:1][H:2].CCOC(=O)C1=C(C)NC(C2=CC=CC=C2)([OH:3])C1|(3, 2);((2, 1), 1) | CC(=O)O.CCOC(=O)C1=C(C)NC(O)(C2=CC=CC=C2)C1 | CC(=O)[O-].CCOC(=O)C1=C(C)NC([OH2+])(C2=CC=CC=C2)C1 | CC(=O)[O-].CCOC(=O)C1=C(C)NC([OH2+])(C2=CC=CC=C2)C1.O | CC(=O)[O-].CCOC(=O)C1=C(C)NC([OH2+])(C2=CC=CC=C2)C1 |
train | pmechdb_split_0 | 0 | 278 | CC[OH+:1][CH:2]1CCCCO1|((2, 1), 1) | 1 | 0 | true | CC[OH+:1][CH:2]1CCCCO1|((2, 1), 1) | CC[OH+]C1CCCCO1 | CCO.[CH+]1CCCCO1 | CC[OH+:1][CH:2]1CCCCO1|((2, 1), 1) | CC[OH+]C1CCCCO1 | CCO.[CH+]1CCCCO1 | CCO.[CH+]1CCCCO1 | CCO.[CH+]1CCCCO1 |
train | pmechdb_split_0 | 0 | 279 | O=S(=O)(O)[O-:1].O=[N+]([O-])[C:2]1([H:3])C=CC=C[C+:4]1CBr|(1, 3);((3, 2), 4) | 1 | 0 | true | O=S(=O)(O)[O-:1].O=[N+]([O-])[C:2]1([H:3])C=CC=C[C+:4]1CBr|(1, 3);((3, 2), 4) | O=S(=O)([O-])O.O=[N+]([O-])C1C=CC=C[C+]1CBr | O=S(=O)(O)O.O=[N+]([O-])C1=C(CBr)C=CC=C1 | O=S(=O)(O)[O-:1].O=[N+]([O-])[C:2]1([H:3])C=CC=C[C+:4]1CBr|(1, 3);((3, 2), 4) | O=S(=O)([O-])O.O=[N+]([O-])C1C=CC=C[C+]1CBr | O=S(=O)(O)O.O=[N+]([O-])C1=C(CBr)C=CC=C1 | O=S(=O)(O)O.O=[N+]([O-])C1=C(CBr)C=CC=C1 | O=S(=O)(O)O.O=[N+]([O-])C1=C(CBr)C=CC=C1 |
train | pmechdb_split_0 | 0 | 280 | CCO.CC[N:1](CC)[S:2](F)(F)[F:3]|(1, 2);((2, 3), 3) | 1 | 0 | true | CCO.CC[N:1](CC)[S:2](F)(F)[F:3]|(1, 2);((2, 3), 3) | CCN(CC)S(F)(F)F.CCO | CCO.CC[N+](CC)=S(F)F.[F-] | CC[N:1](CC)[S:2](F)(F)[F:3]|(1, 2);((2, 3), 3) | CCN(CC)S(F)(F)F | CC[N+](CC)=S(F)F.[F-] | CCO.CC[N+](CC)=S(F)F.[F-] | CC[N+](CC)=S(F)F.[F-] |
train | pmechdb_split_0 | 0 | 281 | CCCCCC(C1CCCCC1)[O:1][H:2].[H:3][Na:4]|((4, 3), 2);((2, 1), 1) | 1 | 0 | true | CCCCCC(C1CCCCC1)[O:1][H:2].[H:3][Na:4]|((4, 3), 2);((2, 1), 1) | CCCCCC(O)C1CCCCC1.[NaH] | CCCCCC([O-])C1CCCCC1.[H][H].[Na+] | CCCCCC(C1CCCCC1)[O:1][H:2].[H:3][Na:4]|((4, 3), 2);((2, 1), 1) | CCCCCC(O)C1CCCCC1.[NaH] | CCCCCC([O-])C1CCCCC1.[H][H].[Na+] | CCCCCC([O-])C1CCCCC1.[H][H].[Na+] | CCCCCC([O-])C1CCCCC1.[H][H].[Na+] |
train | pmechdb_split_0 | 0 | 282 | C1CCOC1.CC(=O)[O-].CCOC(=O)C1=C(C2=C([N+](=O)[O-])C(N3CCCCC3)=CC=C2)C[C:1](C(=O)OCC)([OH2+:2])[O:3]1|(3, 1);((1, 2), 2) | 1 | 0 | true | C1CCOC1.CC(=O)[O-].CCOC(=O)C1=C(C2=C([N+](=O)[O-])C(N3CCCCC3)=CC=C2)C[C:1](C(=O)OCC)([OH2+:2])[O:3]1|(3, 1);((1, 2), 2) | C1CCOC1.CC(=O)[O-].CCOC(=O)C1=C(C2=C([N+](=O)[O-])C(N3CCCCC3)=CC=C2)CC([OH2+])(C(=O)OCC)O1 | C1CCOC1.CC(=O)[O-].CCOC(=O)C1=[O+]C(C(=O)OCC)=C(C2=C([N+](=O)[O-])C(N3CCCCC3)=CC=C2)C1.O | CCOC(=O)C1=C(C2=C([N+](=O)[O-])C(N3CCCCC3)=CC=C2)C[C:1](C(=O)OCC)([OH2+:2])[O:3]1|(3, 1);((1, 2), 2) | CCOC(=O)C1=C(C2=C([N+](=O)[O-])C(N3CCCCC3)=CC=C2)CC([OH2+])(C(=O)OCC)O1 | CCOC(=O)C1=[O+]C(C(=O)OCC)=C(C2=C([N+](=O)[O-])C(N3CCCCC3)=CC=C2)C1.O | C1CCOC1.CC(=O)[O-].CCOC(=O)C1=[O+]C(C(=O)OCC)=C(C2=C([N+](=O)[O-])C(N3CCCCC3)=CC=C2)C1.O | CCOC(=O)C1=[O+]C(C(=O)OCC)=C(C2=C([N+](=O)[O-])C(N3CCCCC3)=CC=C2)C1.O |
train | pmechdb_split_0 | 0 | 283 | [H:1][AlH3-:2].[Li][O+:3]=[C:4](CCC)N(C)CCC|((2, 1), 4);((4, 3), 3) | 1 | 0 | true | [H:1][AlH3-:2].[Li][O+:3]=[C:4](CCC)N(C)CCC|((2, 1), 4);((4, 3), 3) | [AlH4-].[Li][O+]=C(CCC)N(C)CCC | [AlH3].[Li][O]C(CCC)N(C)CCC | [H:1][AlH3-:2].[Li][O+:3]=[C:4](CCC)N(C)CCC|((2, 1), 4);((4, 3), 3) | [AlH4-].[Li][O+]=C(CCC)N(C)CCC | [AlH3].[Li][O]C(CCC)N(C)CCC | [AlH3].[Li][O]C(CCC)N(C)CCC | [AlH3].[Li][O]C(CCC)N(C)CCC |
train | pmechdb_split_0 | 0 | 284 | C=CC1=C([CH:1]=[O+:2][B-:3]2([CH2:4][C:5](C(=O)OC)=[CH2:6])OC(C)(C)C(C)(C)O2)SC=C1|((3, 4), 5);((5, 6), 1);((1, 2), 2) | 1 | 0 | true | C=CC1=C([CH:1]=[O+:2][B-:3]2([CH2:4][C:5](C(=O)OC)=[CH2:6])OC(C)(C)C(C)(C)O2)SC=C1|((3, 4), 5);((5, 6), 1);((1, 2), 2) | C=CC1=C(C=[O+][B-]2(CC(=C)C(=O)OC)OC(C)(C)C(C)(C)O2)SC=C1 | C=CC1=C(C(CC(=C)C(=O)OC)OB2OC(C)(C)C(C)(C)O2)SC=C1 | C=CC1=C([CH:1]=[O+:2][B-:3]2([CH2:4][C:5](C(=O)OC)=[CH2:6])OC(C)(C)C(C)(C)O2)SC=C1|((3, 4), 5);((5, 6), 1);((1, 2), 2) | C=CC1=C(C=[O+][B-]2(CC(=C)C(=O)OC)OC(C)(C)C(C)(C)O2)SC=C1 | C=CC1=C(C(CC(=C)C(=O)OC)OB2OC(C)(C)C(C)(C)O2)SC=C1 | C=CC1=C(C(CC(=C)C(=O)OC)OB2OC(C)(C)C(C)(C)O2)SC=C1 | C=CC1=C(C(CC(=C)C(=O)OC)OB2OC(C)(C)C(C)(C)O2)SC=C1 |
train | pmechdb_split_0 | 0 | 285 | CC(=O)O[Si:1](C)(C)C.C[C-:2](C)C|(2, 1) | 1 | 0 | true | CC(=O)O[Si:1](C)(C)C.C[C-:2](C)C|(2, 1) | CC(=O)O[Si](C)(C)C.C[C-](C)C | CC(=O)O[Si-](C)(C)(C)C(C)(C)C | CC(=O)O[Si:1](C)(C)C.C[C-:2](C)C|(2, 1) | CC(=O)O[Si](C)(C)C.C[C-](C)C | CC(=O)O[Si-](C)(C)(C)C(C)(C)C | CC(=O)O[Si-](C)(C)(C)C(C)(C)C | CC(=O)O[Si-](C)(C)(C)C(C)(C)C |
train | pmechdb_split_0 | 0 | 286 | CCO[C+:1]1C=C[C:2]([N+](=O)[O-])([H:3])[CH:4]=[CH:5]1.O=S(=O)(O)[O-:6]|(6, 3);((3, 2), 4);((4, 5), 1) | 1 | 0 | true | CCO[C+:1]1C=C[C:2]([N+](=O)[O-])([H:3])[CH:4]=[CH:5]1.O=S(=O)(O)[O-:6]|(6, 3);((3, 2), 4);((4, 5), 1) | CCO[C+]1C=CC([N+](=O)[O-])C=C1.O=S(=O)([O-])O | CCOC1=CC=C([N+](=O)[O-])C=C1.O=S(=O)(O)O | CCO[C+:1]1C=C[C:2]([N+](=O)[O-])([H:3])[CH:4]=[CH:5]1.O=S(=O)(O)[O-:6]|(6, 3);((3, 2), 4);((4, 5), 1) | CCO[C+]1C=CC([N+](=O)[O-])C=C1.O=S(=O)([O-])O | CCOC1=CC=C([N+](=O)[O-])C=C1.O=S(=O)(O)O | CCOC1=CC=C([N+](=O)[O-])C=C1.O=S(=O)(O)O | CCOC1=CC=C([N+](=O)[O-])C=C1.O=S(=O)(O)O |
train | pmechdb_split_0 | 0 | 287 | CCC[CH2][Sn:1]([CH2]CCC)([CH2]CCC)[CH]1C=CCC(C(CC)O[B-](F)(F)F)[CH+]1.CC[O:2]CC|(2, 1) | 1 | 0 | true | CCC[CH2][Sn:1]([CH2]CCC)([CH2]CCC)[CH]1C=CCC(C(CC)O[B-](F)(F)F)[CH+]1.CC[O:2]CC|(2, 1) | CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[CH]1C=CCC(C(CC)O[B-](F)(F)F)[CH+]1.CCOCC | CCC[CH2][Sn-]([CH2]CCC)([CH2]CCC)([CH]1C=CCC(C(CC)O[B-](F)(F)F)[CH+]1)[O+](CC)CC | CCC[CH2][Sn:1]([CH2]CCC)([CH2]CCC)[CH]1C=CCC(C(CC)O[B-](F)(F)F)[CH+]1.CC[O:2]CC|(2, 1) | CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[CH]1C=CCC(C(CC)O[B-](F)(F)F)[CH+]1.CCOCC | CCC[CH2][Sn-]([CH2]CCC)([CH2]CCC)([CH]1C=CCC(C(CC)O[B-](F)(F)F)[CH+]1)[O+](CC)CC | CCC[CH2][Sn-]([CH2]CCC)([CH2]CCC)([CH]1C=CCC(C(CC)O[B-](F)(F)F)[CH+]1)[O+](CC)CC | CCC[CH2][Sn-]([CH2]CCC)([CH2]CCC)([CH]1C=CCC(C(CC)O[B-](F)(F)F)[CH+]1)[O+](CC)CC |
train | pmechdb_split_0 | 0 | 288 | CC[O:1][CH2:2][O+:3](C)[B-](F)(F)F|(1, 2);((2, 3), 3) | 1 | 0 | true | CC[O:1][CH2:2][O+:3](C)[B-](F)(F)F|(1, 2);((2, 3), 3) | CCOC[O+](C)[B-](F)(F)F | C=[O+]CC.CO[B-](F)(F)F | CC[O:1][CH2:2][O+:3](C)[B-](F)(F)F|(1, 2);((2, 3), 3) | CCOC[O+](C)[B-](F)(F)F | C=[O+]CC.CO[B-](F)(F)F | C=[O+]CC.CO[B-](F)(F)F | C=[O+]CC.CO[B-](F)(F)F |
train | pmechdb_split_0 | 0 | 289 | NC1=CC=CC=[C:1]1[Mg:2][Br].O=S(=O)(O)[O:3][H:4]|((2, 1), 4);((4, 3), 3) | 1 | 0 | true | NC1=CC=CC=[C:1]1[Mg:2][Br].O=S(=O)(O)[O:3][H:4]|((2, 1), 4);((4, 3), 3) | NC1=CC=CC=[C]1[Mg][Br].O=S(=O)(O)O | NC1=CC=CC=C1.O=S(=O)([O-])O.[Mg+][Br] | NC1=CC=CC=[C:1]1[Mg:2][Br].O=S(=O)(O)[O:3][H:4]|((2, 1), 4);((4, 3), 3) | NC1=CC=CC=[C]1[Mg][Br].O=S(=O)(O)O | NC1=CC=CC=C1.O=S(=O)([O-])O.[Mg+][Br] | NC1=CC=CC=C1.O=S(=O)([O-])O.[Mg+][Br] | NC1=CC=CC=C1.O=S(=O)([O-])O.[Mg+][Br] |
train | pmechdb_split_0 | 0 | 290 | C=C[CH:1]=[CH2:2].O=S(=O)(O)[O:3][H:4]|((1, 2), 4);((4, 3), 3) | 1 | 0 | true | C=C[CH:1]=[CH2:2].O=S(=O)(O)[O:3][H:4]|((1, 2), 4);((4, 3), 3) | C=CC=C.O=S(=O)(O)O | C=C[CH+]C.O=S(=O)([O-])O | C=C[CH:1]=[CH2:2].O=S(=O)(O)[O:3][H:4]|((1, 2), 4);((4, 3), 3) | C=CC=C.O=S(=O)(O)O | C=C[CH+]C.O=S(=O)([O-])O | C=C[CH+]C.O=S(=O)([O-])O | C=C[CH+]C.O=S(=O)([O-])O |
train | pmechdb_split_0 | 0 | 291 | C=CC1=C(C(=O)[O-:1])N2C(=O)C(NC(=O)CC3=CC=CC=C3)C2SC1.CCOC(=O)NN(C(=O)OCC)P(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)[O+:2](CC(NC(=O)OC(C)(C)C)C(=O)OC(C)C)[H:3]|(1, 3);((3, 2), 2) | 1 | 0 | true | C=CC1=C(C(=O)[O-:1])N2C(=O)C(NC(=O)CC3=CC=CC=C3)C2SC1.CCOC(=O)NN(C(=O)OCC)P(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)[O+:2](CC(NC(=O)OC(C)(C)C)C(=O)OC(C)C)[H:3]|(1, 3);((3, 2), 2) | C=CC1=C(C(=O)[O-])N2C(=O)C(NC(=O)CC3=CC=CC=C3)C2SC1.CCOC(=O)NN(C(=O)OCC)P([OH+]CC(NC(=O)OC(C)(C)C)C(=O)OC(C)C)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)CC3=CC=CC=C3)C2SC1.CCOC(=O)NN(C(=O)OCC)P(OCC(NC(=O)OC(C)(C)C)C(=O)OC(C)C)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C=CC1=C(C(=O)[O-:1])N2C(=O)C(NC(=O)CC3=CC=CC=C3)C2SC1.CCOC(=O)NN(C(=O)OCC)P(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)[O+:2](CC(NC(=O)OC(C)(C)C)C(=O)OC(C)C)[H:3]|(1, 3);((3, 2), 2) | C=CC1=C(C(=O)[O-])N2C(=O)C(NC(=O)CC3=CC=CC=C3)C2SC1.CCOC(=O)NN(C(=O)OCC)P([OH+]CC(NC(=O)OC(C)(C)C)C(=O)OC(C)C)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)CC3=CC=CC=C3)C2SC1.CCOC(=O)NN(C(=O)OCC)P(OCC(NC(=O)OC(C)(C)C)C(=O)OC(C)C)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)CC3=CC=CC=C3)C2SC1.CCOC(=O)NN(C(=O)OCC)P(OCC(NC(=O)OC(C)(C)C)C(=O)OC(C)C)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)CC3=CC=CC=C3)C2SC1.CCOC(=O)NN(C(=O)OCC)P(OCC(NC(=O)OC(C)(C)C)C(=O)OC(C)C)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 |
train | pmechdb_split_0 | 0 | 292 | C1[CH2:1][O:2]1.N#C[CH-:3]C#N|(3, 1);((1, 2), 2) | 1 | 0 | true | C1[CH2:1][O:2]1.N#C[CH-:3]C#N|(3, 1);((1, 2), 2) | C1CO1.N#C[CH-]C#N | N#CC(C#N)CC[O-] | C1[CH2:1][O:2]1.N#C[CH-:3]C#N|(3, 1);((1, 2), 2) | C1CO1.N#C[CH-]C#N | N#CC(C#N)CC[O-] | N#CC(C#N)CC[O-] | N#CC(C#N)CC[O-] |
train | pmechdb_split_0 | 0 | 294 | O=C(CCC1=CC=CC=C1)[Cl:1].[Cl][Al:2]([Cl])[Cl]|(1, 2) | 1 | 0 | true | O=C(CCC1=CC=CC=C1)[Cl:1].[Cl][Al:2]([Cl])[Cl]|(1, 2) | O=C(Cl)CCC1=CC=CC=C1.[Cl][Al]([Cl])[Cl] | O=C(CCC1=CC=CC=C1)[Cl+][Al-]([Cl])([Cl])[Cl] | O=C(CCC1=CC=CC=C1)[Cl:1].[Cl][Al:2]([Cl])[Cl]|(1, 2) | O=C(Cl)CCC1=CC=CC=C1.[Cl][Al]([Cl])[Cl] | O=C(CCC1=CC=CC=C1)[Cl+][Al-]([Cl])([Cl])[Cl] | O=C(CCC1=CC=CC=C1)[Cl+][Al-]([Cl])([Cl])[Cl] | O=C(CCC1=CC=CC=C1)[Cl+][Al-]([Cl])([Cl])[Cl] |
train | pmechdb_split_0 | 0 | 295 | CCNCC=C(N)[O-:1].O=S(=O)(O)[O:2][H:3]|(1, 3);((3, 2), 2) | 1 | 0 | true | CCNCC=C(N)[O-:1].O=S(=O)(O)[O:2][H:3]|(1, 3);((3, 2), 2) | CCNCC=C(N)[O-].O=S(=O)(O)O | CCNCC=C(N)O.O=S(=O)([O-])O | CCNCC=C(N)[O-:1].O=S(=O)(O)[O:2][H:3]|(1, 3);((3, 2), 2) | CCNCC=C(N)[O-].O=S(=O)(O)O | CCNCC=C(N)O.O=S(=O)([O-])O | CCNCC=C(N)O.O=S(=O)([O-])O | CCNCC=C(N)O.O=S(=O)([O-])O |
train | pmechdb_split_0 | 0 | 296 | C1=CC=C(C[OH+:1][H:2])C=C1.C1=CC=CC=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.CCCCCCCCC=CCCCCCCCC(O)(OCC1=CC=CC=C1)[OH:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | C1=CC=C(C[OH+:1][H:2])C=C1.C1=CC=CC=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.CCCCCCCCC=CCCCCCCCC(O)(OCC1=CC=CC=C1)[OH:3]|(3, 2);((2, 1), 1) | C1=CC=CC=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.CCCCCCCCC=CCCCCCCCC(O)(O)OCC1=CC=CC=C1.[OH2+]CC1=CC=CC=C1 | C1=CC=CC=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.CCCCCCCCC=CCCCCCCCC(O)([OH2+])OCC1=CC=CC=C1.OCC1=CC=CC=C1 | C1=CC=C(C[OH+:1][H:2])C=C1.CCCCCCCCC=CCCCCCCCC(O)(OCC1=CC=CC=C1)[OH:3]|(3, 2);((2, 1), 1) | CCCCCCCCC=CCCCCCCCC(O)(O)OCC1=CC=CC=C1.[OH2+]CC1=CC=CC=C1 | CCCCCCCCC=CCCCCCCCC(O)([OH2+])OCC1=CC=CC=C1.OCC1=CC=CC=C1 | C1=CC=CC=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.CCCCCCCCC=CCCCCCCCC(O)([OH2+])OCC1=CC=CC=C1.OCC1=CC=CC=C1 | CCCCCCCCC=CCCCCCCCC(O)([OH2+])OCC1=CC=CC=C1.OCC1=CC=CC=C1 |
train | pmechdb_split_0 | 0 | 297 | CC(C)=CCC1=C(O)C=C(O)C(C=O)=C1C(C1C(O)=C(Cl)C(C)=C(Cl)C1=[O+:1][H:2])[O-:3]|(3, 2);((2, 1), 1) | 1 | 0 | true | CC(C)=CCC1=C(O)C=C(O)C(C=O)=C1C(C1C(O)=C(Cl)C(C)=C(Cl)C1=[O+:1][H:2])[O-:3]|(3, 2);((2, 1), 1) | CC(C)=CCC1=C(O)C=C(O)C(C=O)=C1C([O-])C1C(=[OH+])C(Cl)=C(C)C(Cl)=C1O | CC(C)=CCC1=C(O)C=C(O)C(C=O)=C1C(O)C1C(=O)C(Cl)=C(C)C(Cl)=C1O | CC(C)=CCC1=C(O)C=C(O)C(C=O)=C1C(C1C(O)=C(Cl)C(C)=C(Cl)C1=[O+:1][H:2])[O-:3]|(3, 2);((2, 1), 1) | CC(C)=CCC1=C(O)C=C(O)C(C=O)=C1C([O-])C1C(=[OH+])C(Cl)=C(C)C(Cl)=C1O | CC(C)=CCC1=C(O)C=C(O)C(C=O)=C1C(O)C1C(=O)C(Cl)=C(C)C(Cl)=C1O | CC(C)=CCC1=C(O)C=C(O)C(C=O)=C1C(O)C1C(=O)C(Cl)=C(C)C(Cl)=C1O | CC(C)=CCC1=C(O)C=C(O)C(C=O)=C1C(O)C1C(=O)C(Cl)=C(C)C(Cl)=C1O |
train | pmechdb_split_0 | 0 | 298 | CN(C[CH2+:1])C[CH:2]=[CH:3]C[Si](C)(C)C|((3, 2), 1) | 1 | 0 | true | CN(C[CH2+:1])C[CH:2]=[CH:3]C[Si](C)(C)C|((3, 2), 1) | [CH2+]CN(C)CC=CC[Si](C)(C)C | CN1CCC([CH+]C[Si](C)(C)C)C1 | CN(C[CH2+:1])C[CH:2]=[CH:3]C[Si](C)(C)C|((3, 2), 1) | [CH2+]CN(C)CC=CC[Si](C)(C)C | CN1CCC([CH+]C[Si](C)(C)C)C1 | CN1CCC([CH+]C[Si](C)(C)C)C1 | CN1CCC([CH+]C[Si](C)(C)C)C1 |
train | pmechdb_split_0 | 0 | 299 | CC1([CH:1]2C[Br+:2]2)CCCC1.[Br-:3]|(3, 1);((1, 2), 2) | 1 | 0 | true | CC1([CH:1]2C[Br+:2]2)CCCC1.[Br-:3]|(3, 1);((1, 2), 2) | CC1(C2C[Br+]2)CCCC1.[Br-] | CC1(C(Br)CBr)CCCC1 | CC1([CH:1]2C[Br+:2]2)CCCC1.[Br-:3]|(3, 1);((1, 2), 2) | CC1(C2C[Br+]2)CCCC1.[Br-] | CC1(C(Br)CBr)CCCC1 | CC1(C(Br)CBr)CCCC1 | CC1(C(Br)CBr)CCCC1 |
train | pmechdb_split_0 | 0 | 300 | CC[CH2:1][Br:2].N#[C-:3]|(3, 1);((1, 2), 2) | 1 | 0 | true | CC[CH2:1][Br:2].N#[C-:3]|(3, 1);((1, 2), 2) | CCCBr.[C-]#N | CCCC#N.[Br-] | CC[CH2:1][Br:2].N#[C-:3]|(3, 1);((1, 2), 2) | CCCBr.[C-]#N | CCCC#N.[Br-] | CCCC#N.[Br-] | CCCC#N.[Br-] |
train | pmechdb_split_0 | 0 | 301 | CCOC(=O)CCCC[CH:1]=[CH:2][CH:3](C1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1CCC(=O)OCC)[S+:4](C1=CC=CC=C1)[O-:5].CO.COP(OC)OC|(5, 1);((1, 2), 3);((3, 4), 4) | 1 | 0 | true | CCOC(=O)CCCC[CH:1]=[CH:2][CH:3](C1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1CCC(=O)OCC)[S+:4](C1=CC=CC=C1)[O-:5].CO.COP(OC)OC|(5, 1);((1, 2), 3);((3, 4), 4) | CCOC(=O)CCCCC=CC(C1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1CCC(=O)OCC)[S+]([O-])C1=CC=CC=C1.CO.COP(OC)OC | CCOC(=O)CCCCC(C=CC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1CCC(=O)OCC)OSC1=CC=CC=C1.CO.COP(OC)OC | CCOC(=O)CCCC[CH:1]=[CH:2][CH:3](C1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1CCC(=O)OCC)[S+:4](C1=CC=CC=C1)[O-:5]|(5, 1);((1, 2), 3);((3, 4), 4) | CCOC(=O)CCCCC=CC(C1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1CCC(=O)OCC)[S+]([O-])C1=CC=CC=C1 | CCOC(=O)CCCCC(C=CC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1CCC(=O)OCC)OSC1=CC=CC=C1 | CCOC(=O)CCCCC(C=CC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1CCC(=O)OCC)OSC1=CC=CC=C1.CO.COP(OC)OC | CCOC(=O)CCCCC(C=CC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1CCC(=O)OCC)OSC1=CC=CC=C1 |
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