ChRIMP/MechSMILES datasets
Collection
5 items • Updated
mech_smi_ori stringlengths 30 254 | rxn_idx int64 0 31.2k | step_idx_retro int64 0 12 | source stringlengths 5 9 | source_db stringclasses 1
value | rxn_length int64 1 13 | step_idx_forward int64 0 12 | equ_with_last_step bool 1
class | mech_smi_equ stringlengths 30 254 | elem_reac_equ stringlengths 12 200 | elem_prod_equ stringlengths 14 482 | mech_smi_min stringlengths 25 254 | elem_reac_min stringlengths 6 199 | elem_prod_min stringlengths 8 482 | rxn_prod_equ stringlengths 16 191 | rxn_prod_min stringlengths 8 176 | split stringclasses 1
value | elem_reac_spe stringlengths 12 393 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
COC(=O)[C@H](CCCCNC(OCC1=CC=CC=C1)=[O:1])NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O.[H:2][Br:3]|(1, 2);((2, 3), 3) | 7 | 3 | rxn_0 | mech_uspto_31k | 4 | 0 | true | COC(=O)[C@H](CCCCNC(OCC1=CC=CC=C1)=[O:1])NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O.[H:2][Br:3]|(1, 2);((2, 3), 3) | Br.COC(=O)C(CCCCNC(=O)OCC1=CC=CC=C1)NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O | COC(=O)C(CCCCNC(=[OH+])OCC1=CC=CC=C1)NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O.[Br-] | COC(=O)[C@H](CCCCNC(OCC1=CC=CC=C1)=[O:1])NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O.[H:2][Br:3]|(1, 2);((2, 3), 3) | Br.COC(=O)C(CCCCNC(=O)OCC1=CC=CC=C1)NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O | COC(=O)C(CCCCNC(=[OH+])OCC1=CC=CC=C1)NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O.[Br-] | BrCC1=CC=CC=C1.COC(=O)C(CCCCN)NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O.O=C=O | COC(=O)C(CCCCN)NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O.O=C=O | train | Br.COC(=O)C(CCCCNC(=O)OCC1=CC=CC=C1)NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O |
COC(=O)C(CCCCN[C:1](=[OH+:2])[O:3][CH2:4]C1=CC=CC=C1)NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O.[Br-:5]|(5, 4);((4, 3), 1);((1, 2), 2) | 7 | 2 | rxn_0 | mech_uspto_31k | 4 | 1 | true | COC(=O)C(CCCCN[C:1](=[OH+:2])[O:3][CH2:4]C1=CC=CC=C1)NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O.[Br-:5]|(5, 4);((4, 3), 1);((1, 2), 2) | COC(=O)C(CCCCNC(=[OH+])OCC1=CC=CC=C1)NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O.[Br-] | BrCC1=CC=CC=C1.COC(=O)C(CCCCNC(=O)O)NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O | COC(=O)C(CCCCN[C:1](=[OH+:2])[O:3][CH2:4]C1=CC=CC=C1)NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O.[Br-:5]|(5, 4);((4, 3), 1);((1, 2), 2) | COC(=O)C(CCCCNC(=[OH+])OCC1=CC=CC=C1)NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O.[Br-] | BrCC1=CC=CC=C1.COC(=O)C(CCCCNC(=O)O)NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O | BrCC1=CC=CC=C1.COC(=O)C(CCCCN)NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O.O=C=O | COC(=O)C(CCCCN)NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O.O=C=O | train | Br.COC(=O)C(CCCCNC(=O)OCC1=CC=CC=C1)NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O.COC(=O)C(CCCCNC(=[OH+])OCC1=CC=CC=C1)NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O.[Br-] |
BrCC1=CC=CC=C1.COC(=O)C(CCCC[NH:1]C(=O)[O:2][H:3])NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O|(1, 3);((3, 2), 2) | 7 | 1 | rxn_0 | mech_uspto_31k | 4 | 2 | true | BrCC1=CC=CC=C1.COC(=O)C(CCCC[NH:1]C(=O)[O:2][H:3])NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O|(1, 3);((3, 2), 2) | BrCC1=CC=CC=C1.COC(=O)C(CCCCNC(=O)O)NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O | BrCC1=CC=CC=C1.COC(=O)C(CCCC[NH2+]C(=O)[O-])NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O | COC(=O)C(CCCC[NH:1]C(=O)[O:2][H:3])NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O|(1, 3);((3, 2), 2) | COC(=O)C(CCCCNC(=O)O)NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O | COC(=O)C(CCCC[NH2+]C(=O)[O-])NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O | BrCC1=CC=CC=C1.COC(=O)C(CCCCN)NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O.O=C=O | COC(=O)C(CCCCN)NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O.O=C=O | train | Br.BrCC1=CC=CC=C1.COC(=O)C(CCCCNC(=O)O)NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O.COC(=O)C(CCCCNC(=O)OCC1=CC=CC=C1)NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O |
BrCC1=CC=CC=C1.COC(=O)C(CCCC[NH2+:1][C:2](=O)[O-:3])NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O|(3, 2);((2, 1), 1) | 7 | 0 | rxn_0 | mech_uspto_31k | 4 | 3 | true | BrCC1=CC=CC=C1.COC(=O)C(CCCC[NH2+:1][C:2](=O)[O-:3])NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O|(3, 2);((2, 1), 1) | BrCC1=CC=CC=C1.COC(=O)C(CCCC[NH2+]C(=O)[O-])NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O | BrCC1=CC=CC=C1.COC(=O)C(CCCCN)NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O.O=C=O | COC(=O)C(CCCC[NH2+:1][C:2](=O)[O-:3])NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O|(3, 2);((2, 1), 1) | COC(=O)C(CCCC[NH2+]C(=O)[O-])NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O | COC(=O)C(CCCCN)NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O.O=C=O | BrCC1=CC=CC=C1.COC(=O)C(CCCCN)NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O.O=C=O | COC(=O)C(CCCCN)NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O.O=C=O | train | Br.BrCC1=CC=CC=C1.COC(=O)C(CCCCNC(=O)OCC1=CC=CC=C1)NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O.COC(=O)C(CCCC[NH2+]C(=O)[O-])NC(=O)NC1=CC(OC)=CC(C(C)(C)C)=C1O |
C(=NC1CCCCC1)=[N:1]C1CCCCC1.NC1=CC=CC2=CN=CC=C12.O=C(C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1)[O:2][H:3]|(1, 3);((3, 2), 2) | 11 | 5 | rxn_1 | mech_uspto_31k | 6 | 0 | true | C(=NC1CCCCC1)=[N:1]C1CCCCC1.NC1=CC=CC2=CN=CC=C12.O=C(C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1)[O:2][H:3]|(1, 3);((3, 2), 2) | C(=NC1CCCCC1)=NC1CCCCC1.NC1=CC=CC2=CN=CC=C12.O=C(O)C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1 | C(=NC1CCCCC1)=[NH+]C1CCCCC1.NC1=CC=CC2=CN=CC=C12.O=C([O-])C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1 | C(=NC1CCCCC1)=[N:1]C1CCCCC1.O=C(C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1)[O:2][H:3]|(1, 3);((3, 2), 2) | C(=NC1CCCCC1)=NC1CCCCC1.O=C(O)C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1 | C(=NC1CCCCC1)=[NH+]C1CCCCC1.O=C([O-])C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1 | O=C(NC1=CC=CC2=CN=CC=C12)C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1.O=C(NC1CCCCC1)NC1CCCCC1 | O=C(NC1CCCCC1)NC1CCCCC1 | train | C(=NC1CCCCC1)=NC1CCCCC1.NC1=CC=CC2=CN=CC=C12.O=C(O)C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1 |
C1CCC(N=[C:1]=[NH+:2]C2CCCCC2)CC1.NC1=CC=CC2=CN=CC=C12.O=C(C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1)[O-:3]|(3, 1);((1, 2), 2) | 11 | 4 | rxn_1 | mech_uspto_31k | 6 | 1 | true | C1CCC(N=[C:1]=[NH+:2]C2CCCCC2)CC1.NC1=CC=CC2=CN=CC=C12.O=C(C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1)[O-:3]|(3, 1);((1, 2), 2) | C(=NC1CCCCC1)=[NH+]C1CCCCC1.NC1=CC=CC2=CN=CC=C12.O=C([O-])C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1 | NC1=CC=CC2=CN=CC=C12.O=C(OC(=NC1CCCCC1)NC1CCCCC1)C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1 | C1CCC(N=[C:1]=[NH+:2]C2CCCCC2)CC1.O=C(C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1)[O-:3]|(3, 1);((1, 2), 2) | C(=NC1CCCCC1)=[NH+]C1CCCCC1.O=C([O-])C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1 | O=C(OC(=NC1CCCCC1)NC1CCCCC1)C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1 | O=C(NC1=CC=CC2=CN=CC=C12)C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1.O=C(NC1CCCCC1)NC1CCCCC1 | O=C(NC1CCCCC1)NC1CCCCC1 | train | C(=NC1CCCCC1)=NC1CCCCC1.C(=NC1CCCCC1)=[NH+]C1CCCCC1.NC1=CC=CC2=CN=CC=C12.O=C(O)C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1.O=C([O-])C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1 |
C1=CC2=CN=CC=C2C([NH2:1])=C1.O=[N+](O)C1=C(SC2=C(Cl)C=NC=C2Cl)SC([C:2](OC(=NC2CCCCC2)NC2CCCCC2)=[O:3])=C1|(1, 2);((2, 3), 3) | 11 | 3 | rxn_1 | mech_uspto_31k | 6 | 2 | true | C1=CC2=CN=CC=C2C([NH2:1])=C1.O=[N+](O)C1=C(SC2=C(Cl)C=NC=C2Cl)SC([C:2](OC(=NC2CCCCC2)NC2CCCCC2)=[O:3])=C1|(1, 2);((2, 3), 3) | NC1=CC=CC2=CN=CC=C12.O=C(OC(=NC1CCCCC1)NC1CCCCC1)C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1 | O=[N+](O)C1=C(SC2=C(Cl)C=NC=C2Cl)SC(C([O-])([NH2+]C2=CC=CC3=CN=CC=C23)OC(=NC2CCCCC2)NC2CCCCC2)=C1 | C1=CC2=CN=CC=C2C([NH2:1])=C1.O=[N+](O)C1=C(SC2=C(Cl)C=NC=C2Cl)SC([C:2](OC(=NC2CCCCC2)NC2CCCCC2)=[O:3])=C1|(1, 2);((2, 3), 3) | NC1=CC=CC2=CN=CC=C12.O=C(OC(=NC1CCCCC1)NC1CCCCC1)C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1 | O=[N+](O)C1=C(SC2=C(Cl)C=NC=C2Cl)SC(C([O-])([NH2+]C2=CC=CC3=CN=CC=C23)OC(=NC2CCCCC2)NC2CCCCC2)=C1 | O=C(NC1=CC=CC2=CN=CC=C12)C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1.O=C(NC1CCCCC1)NC1CCCCC1 | O=C(NC1CCCCC1)NC1CCCCC1 | train | C(=NC1CCCCC1)=NC1CCCCC1.NC1=CC=CC2=CN=CC=C12.O=C(O)C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1.O=C(OC(=NC1CCCCC1)NC1CCCCC1)C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1 |
O=[N+](O)C1=C(SC2=C(Cl)C=NC=C2Cl)SC(C([O-])(OC(NC2CCCCC2)=[N:1]C2CCCCC2)[NH+:2](C2=CC=CC3=CN=CC=C32)[H:3])=C1|(1, 3);((3, 2), 2) | 11 | 2 | rxn_1 | mech_uspto_31k | 6 | 3 | true | O=[N+](O)C1=C(SC2=C(Cl)C=NC=C2Cl)SC(C([O-])(OC(NC2CCCCC2)=[N:1]C2CCCCC2)[NH+:2](C2=CC=CC3=CN=CC=C32)[H:3])=C1|(1, 3);((3, 2), 2) | O=[N+](O)C1=C(SC2=C(Cl)C=NC=C2Cl)SC(C([O-])([NH2+]C2=CC=CC3=CN=CC=C23)OC(=NC2CCCCC2)NC2CCCCC2)=C1 | O=[N+](O)C1=C(SC2=C(Cl)C=NC=C2Cl)SC(C([O-])(NC2=CC=CC3=CN=CC=C23)OC(NC2CCCCC2)=[NH+]C2CCCCC2)=C1 | O=[N+](O)C1=C(SC2=C(Cl)C=NC=C2Cl)SC(C([O-])(OC(NC2CCCCC2)=[N:1]C2CCCCC2)[NH+:2](C2=CC=CC3=CN=CC=C32)[H:3])=C1|(1, 3);((3, 2), 2) | O=[N+](O)C1=C(SC2=C(Cl)C=NC=C2Cl)SC(C([O-])([NH2+]C2=CC=CC3=CN=CC=C23)OC(=NC2CCCCC2)NC2CCCCC2)=C1 | O=[N+](O)C1=C(SC2=C(Cl)C=NC=C2Cl)SC(C([O-])(NC2=CC=CC3=CN=CC=C23)OC(NC2CCCCC2)=[NH+]C2CCCCC2)=C1 | O=C(NC1=CC=CC2=CN=CC=C12)C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1.O=C(NC1CCCCC1)NC1CCCCC1 | O=C(NC1CCCCC1)NC1CCCCC1 | train | C(=NC1CCCCC1)=NC1CCCCC1.NC1=CC=CC2=CN=CC=C12.O=C(O)C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1.O=[N+](O)C1=C(SC2=C(Cl)C=NC=C2Cl)SC(C([O-])([NH2+]C2=CC=CC3=CN=CC=C23)OC(=NC2CCCCC2)NC2CCCCC2)=C1 |
O=[N+](O)C1=C(SC2=C(Cl)C=NC=C2Cl)SC([C:1](NC2=CC=CC3=CN=CC=C32)([O-:2])[O:3]C(NC2CCCCC2)=[NH+]C2CCCCC2)=C1|(2, 1);((1, 3), 3) | 11 | 1 | rxn_1 | mech_uspto_31k | 6 | 4 | true | O=[N+](O)C1=C(SC2=C(Cl)C=NC=C2Cl)SC([C:1](NC2=CC=CC3=CN=CC=C32)([O-:2])[O:3]C(NC2CCCCC2)=[NH+]C2CCCCC2)=C1|(2, 1);((1, 3), 3) | O=[N+](O)C1=C(SC2=C(Cl)C=NC=C2Cl)SC(C([O-])(NC2=CC=CC3=CN=CC=C23)OC(NC2CCCCC2)=[NH+]C2CCCCC2)=C1 | O=C(NC1=CC=CC2=CN=CC=C12)C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1.[O-]C(NC1CCCCC1)=[NH+]C1CCCCC1 | O=[N+](O)C1=C(SC2=C(Cl)C=NC=C2Cl)SC([C:1](NC2=CC=CC3=CN=CC=C32)([O-:2])[O:3]C(NC2CCCCC2)=[NH+]C2CCCCC2)=C1|(2, 1);((1, 3), 3) | O=[N+](O)C1=C(SC2=C(Cl)C=NC=C2Cl)SC(C([O-])(NC2=CC=CC3=CN=CC=C23)OC(NC2CCCCC2)=[NH+]C2CCCCC2)=C1 | O=C(NC1=CC=CC2=CN=CC=C12)C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1.[O-]C(NC1CCCCC1)=[NH+]C1CCCCC1 | O=C(NC1=CC=CC2=CN=CC=C12)C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1.O=C(NC1CCCCC1)NC1CCCCC1 | O=C(NC1CCCCC1)NC1CCCCC1 | train | C(=NC1CCCCC1)=NC1CCCCC1.NC1=CC=CC2=CN=CC=C12.O=C(O)C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1.O=[N+](O)C1=C(SC2=C(Cl)C=NC=C2Cl)SC(C([O-])(NC2=CC=CC3=CN=CC=C23)OC(NC2CCCCC2)=[NH+]C2CCCCC2)=C1 |
C1CCC(N[C:1]([O-:2])=[NH+:3]C2CCCCC2)CC1.O=C(NC1=CC=CC2=CN=CC=C21)C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1|(2, 1);((1, 3), 3) | 11 | 0 | rxn_1 | mech_uspto_31k | 6 | 5 | true | C1CCC(N[C:1]([O-:2])=[NH+:3]C2CCCCC2)CC1.O=C(NC1=CC=CC2=CN=CC=C21)C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1|(2, 1);((1, 3), 3) | O=C(NC1=CC=CC2=CN=CC=C12)C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1.[O-]C(NC1CCCCC1)=[NH+]C1CCCCC1 | O=C(NC1=CC=CC2=CN=CC=C12)C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1.O=C(NC1CCCCC1)NC1CCCCC1 | C1CCC(N[C:1]([O-:2])=[NH+:3]C2CCCCC2)CC1|(2, 1);((1, 3), 3) | [O-]C(NC1CCCCC1)=[NH+]C1CCCCC1 | O=C(NC1CCCCC1)NC1CCCCC1 | O=C(NC1=CC=CC2=CN=CC=C12)C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1.O=C(NC1CCCCC1)NC1CCCCC1 | O=C(NC1CCCCC1)NC1CCCCC1 | train | C(=NC1CCCCC1)=NC1CCCCC1.NC1=CC=CC2=CN=CC=C12.O=C(NC1=CC=CC2=CN=CC=C12)C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1.O=C(O)C1=CC([N+](=O)O)=C(SC2=C(Cl)C=NC=C2Cl)S1.[O-]C(NC1CCCCC1)=[NH+]C1CCCCC1 |
BrCC1=CC=CC=C1.OC1=CC=C([O:1][H:2])C(Br)=C1.[H-:3].[Na+]|(3, 2);((2, 1), 1) | 1 | 1 | rxn_10 | mech_uspto_31k | 2 | 0 | true | BrCC1=CC=CC=C1.OC1=CC=C([O:1][H:2])C(Br)=C1.[H-:3].[Na+]|(3, 2);((2, 1), 1) | BrCC1=CC=CC=C1.OC1=CC=C(O)C(Br)=C1.[H-].[Na+] | BrCC1=CC=CC=C1.[H][H].[Na+].[O-]C1=CC=C(O)C=C1Br | OC1=CC=C([O:1][H:2])C(Br)=C1.[H-:3]|(3, 2);((2, 1), 1) | OC1=CC=C(O)C(Br)=C1.[H-] | [H][H].[O-]C1=CC=C(O)C=C1Br | OC1=CC=C(OCC2=CC=CC=C2)C(Br)=C1.[Br-].[H][H].[Na+] | OC1=CC=C(OCC2=CC=CC=C2)C(Br)=C1.[Br-] | train | BrCC1=CC=CC=C1.OC1=CC=C(O)C(Br)=C1.[H-].[Na+] |
C1=CC=C([CH2:1][Br:2])C=C1.OC1=CC=C([O-:3])C(Br)=C1.[H][H].[Na+]|(3, 1);((1, 2), 2) | 1 | 0 | rxn_10 | mech_uspto_31k | 2 | 1 | true | C1=CC=C([CH2:1][Br:2])C=C1.OC1=CC=C([O-:3])C(Br)=C1.[H][H].[Na+]|(3, 1);((1, 2), 2) | BrCC1=CC=CC=C1.[H][H].[Na+].[O-]C1=CC=C(O)C=C1Br | OC1=CC=C(OCC2=CC=CC=C2)C(Br)=C1.[Br-].[H][H].[Na+] | C1=CC=C([CH2:1][Br:2])C=C1.OC1=CC=C([O-:3])C(Br)=C1|(3, 1);((1, 2), 2) | BrCC1=CC=CC=C1.[O-]C1=CC=C(O)C=C1Br | OC1=CC=C(OCC2=CC=CC=C2)C(Br)=C1.[Br-] | OC1=CC=C(OCC2=CC=CC=C2)C(Br)=C1.[Br-].[H][H].[Na+] | OC1=CC=C(OCC2=CC=CC=C2)C(Br)=C1.[Br-] | train | BrCC1=CC=CC=C1.OC1=CC=C(O)C(Br)=C1.[H-].[H][H].[Na+].[O-]C1=CC=C(O)C=C1Br |
ClC1=CC=C([CH2:1][Cl:2])C=C1.O=C1CC[NH:3]CC1|(3, 1);((1, 2), 2) | 88 | 0 | rxn_100 | mech_uspto_31k | 1 | 0 | true | ClC1=CC=C([CH2:1][Cl:2])C=C1.O=C1CC[NH:3]CC1|(3, 1);((1, 2), 2) | ClCC1=CC=C(Cl)C=C1.O=C1CCNCC1 | O=C1CC[NH+](CC2=CC=C(Cl)C=C2)CC1.[Cl-] | ClC1=CC=C([CH2:1][Cl:2])C=C1.O=C1CC[NH:3]CC1|(3, 1);((1, 2), 2) | ClCC1=CC=C(Cl)C=C1.O=C1CCNCC1 | O=C1CC[NH+](CC2=CC=C(Cl)C=C2)CC1.[Cl-] | O=C1CC[NH+](CC2=CC=C(Cl)C=C2)CC1.[Cl-] | O=C1CC[NH+](CC2=CC=C(Cl)C=C2)CC1.[Cl-] | train | ClCC1=CC=C(Cl)C=C1.O=C1CCNCC1 |
C1=CC=C2C(=C1)C=COC21CCC(C[O:1][H:2])CC1.CS(=O)(=O)Cl.[H-:3].[Na+]|(3, 2);((2, 1), 1) | 998 | 2 | rxn_1000 | mech_uspto_31k | 3 | 0 | true | C1=CC=C2C(=C1)C=COC21CCC(C[O:1][H:2])CC1.CS(=O)(=O)Cl.[H-:3].[Na+]|(3, 2);((2, 1), 1) | CS(=O)(=O)Cl.OCC1CCC2(CC1)OC=CC1=CC=CC=C12.[H-].[Na+] | CS(=O)(=O)Cl.[H][H].[Na+].[O-]CC1CCC2(CC1)OC=CC1=CC=CC=C12 | C1=CC=C2C(=C1)C=COC21CCC(C[O:1][H:2])CC1.[H-:3]|(3, 2);((2, 1), 1) | OCC1CCC2(CC1)OC=CC1=CC=CC=C12.[H-] | [H][H].[O-]CC1CCC2(CC1)OC=CC1=CC=CC=C12 | CS(=O)(=O)OCC1CCC2(CC1)OC=CC1=CC=CC=C12.[Cl-].[H][H].[Na+] | CS(=O)(=O)OCC1CCC2(CC1)OC=CC1=CC=CC=C12.[Cl-] | train | CS(=O)(=O)Cl.OCC1CCC2(CC1)OC=CC1=CC=CC=C12.[H-].[Na+] |
C1=CC=C2C(=C1)C=COC21CCC(C[O-:1])CC1.C[S:2](=O)(Cl)=[O:3].[H][H].[Na+]|(1, 2);((2, 3), 3) | 998 | 1 | rxn_1000 | mech_uspto_31k | 3 | 1 | true | C1=CC=C2C(=C1)C=COC21CCC(C[O-:1])CC1.C[S:2](=O)(Cl)=[O:3].[H][H].[Na+]|(1, 2);((2, 3), 3) | CS(=O)(=O)Cl.[H][H].[Na+].[O-]CC1CCC2(CC1)OC=CC1=CC=CC=C12 | CS(=O)([O-])(Cl)OCC1CCC2(CC1)OC=CC1=CC=CC=C12.[H][H].[Na+] | C1=CC=C2C(=C1)C=COC21CCC(C[O-:1])CC1.C[S:2](=O)(Cl)=[O:3]|(1, 2);((2, 3), 3) | CS(=O)(=O)Cl.[O-]CC1CCC2(CC1)OC=CC1=CC=CC=C12 | CS(=O)([O-])(Cl)OCC1CCC2(CC1)OC=CC1=CC=CC=C12 | CS(=O)(=O)OCC1CCC2(CC1)OC=CC1=CC=CC=C12.[Cl-].[H][H].[Na+] | CS(=O)(=O)OCC1CCC2(CC1)OC=CC1=CC=CC=C12.[Cl-] | train | CS(=O)(=O)Cl.OCC1CCC2(CC1)OC=CC1=CC=CC=C12.[H-].[H][H].[Na+].[O-]CC1CCC2(CC1)OC=CC1=CC=CC=C12 |
C[S:1](=O)(OCC1CCC2(CC1)OC=CC1=CC=CC=C12)([O-:2])[Cl:3].[H][H].[Na+]|(2, 1);((1, 3), 3) | 998 | 0 | rxn_1000 | mech_uspto_31k | 3 | 2 | true | C[S:1](=O)(OCC1CCC2(CC1)OC=CC1=CC=CC=C12)([O-:2])[Cl:3].[H][H].[Na+]|(2, 1);((1, 3), 3) | CS(=O)([O-])(Cl)OCC1CCC2(CC1)OC=CC1=CC=CC=C12.[H][H].[Na+] | CS(=O)(=O)OCC1CCC2(CC1)OC=CC1=CC=CC=C12.[Cl-].[H][H].[Na+] | C[S:1](=O)(OCC1CCC2(CC1)OC=CC1=CC=CC=C12)([O-:2])[Cl:3]|(2, 1);((1, 3), 3) | CS(=O)([O-])(Cl)OCC1CCC2(CC1)OC=CC1=CC=CC=C12 | CS(=O)(=O)OCC1CCC2(CC1)OC=CC1=CC=CC=C12.[Cl-] | CS(=O)(=O)OCC1CCC2(CC1)OC=CC1=CC=CC=C12.[Cl-].[H][H].[Na+] | CS(=O)(=O)OCC1CCC2(CC1)OC=CC1=CC=CC=C12.[Cl-] | train | CS(=O)(=O)Cl.CS(=O)([O-])(Cl)OCC1CCC2(CC1)OC=CC1=CC=CC=C12.OCC1CCC2(CC1)OC=CC1=CC=CC=C12.[H-].[H][H].[Na+] |
COC(=O)[CH:1](C)[Br:2].OC1=CC=C(OC2=NC=C(Cl)C=C2Cl)C=C1|((1, 2), 2) | 9,994 | 1 | rxn_10003 | mech_uspto_31k | 2 | 0 | true | COC(=O)[CH:1](C)[Br:2].OC1=CC=C(OC2=NC=C(Cl)C=C2Cl)C=C1|((1, 2), 2) | COC(=O)C(C)Br.OC1=CC=C(OC2=NC=C(Cl)C=C2Cl)C=C1 | C[CH+]C(=O)OC.OC1=CC=C(OC2=NC=C(Cl)C=C2Cl)C=C1.[Br-] | COC(=O)[CH:1](C)[Br:2]|((1, 2), 2) | COC(=O)C(C)Br | C[CH+]C(=O)OC.[Br-] | COC(=O)C(C)[OH+]C1=CC=C(OC2=NC=C(Cl)C=C2Cl)C=C1.[Br-] | COC(=O)C(C)[OH+]C1=CC=C(OC2=NC=C(Cl)C=C2Cl)C=C1 | train | COC(=O)C(C)Br.OC1=CC=C(OC2=NC=C(Cl)C=C2Cl)C=C1 |
COC(=O)[CH+:1]C.ClC1=CN=C(OC2=CC=C([OH:2])C=C2)C(Cl)=C1.[Br-]|(2, 1) | 9,994 | 0 | rxn_10003 | mech_uspto_31k | 2 | 1 | true | COC(=O)[CH+:1]C.ClC1=CN=C(OC2=CC=C([OH:2])C=C2)C(Cl)=C1.[Br-]|(2, 1) | C[CH+]C(=O)OC.OC1=CC=C(OC2=NC=C(Cl)C=C2Cl)C=C1.[Br-] | COC(=O)C(C)[OH+]C1=CC=C(OC2=NC=C(Cl)C=C2Cl)C=C1.[Br-] | COC(=O)[CH+:1]C.ClC1=CN=C(OC2=CC=C([OH:2])C=C2)C(Cl)=C1|(2, 1) | C[CH+]C(=O)OC.OC1=CC=C(OC2=NC=C(Cl)C=C2Cl)C=C1 | COC(=O)C(C)[OH+]C1=CC=C(OC2=NC=C(Cl)C=C2Cl)C=C1 | COC(=O)C(C)[OH+]C1=CC=C(OC2=NC=C(Cl)C=C2Cl)C=C1.[Br-] | COC(=O)C(C)[OH+]C1=CC=C(OC2=NC=C(Cl)C=C2Cl)C=C1 | train | COC(=O)C(C)Br.C[CH+]C(=O)OC.OC1=CC=C(OC2=NC=C(Cl)C=C2Cl)C=C1.[Br-] |
CCCC1=CC=C([S:1](=O)(Cl)=[O:2])C=C1.CS(=O)(=O)C1=C2C(=C(Cl)S1)CCC1=C2N=C([NH2:3])S1|(3, 1);((1, 2), 2) | 10,001 | 1 | rxn_10004 | mech_uspto_31k | 2 | 0 | true | CCCC1=CC=C([S:1](=O)(Cl)=[O:2])C=C1.CS(=O)(=O)C1=C2C(=C(Cl)S1)CCC1=C2N=C([NH2:3])S1|(3, 1);((1, 2), 2) | CCCC1=CC=C(S(=O)(=O)Cl)C=C1.CS(=O)(=O)C1=C2C3=C(CCC2=C(Cl)S1)SC(N)=N3 | CCCC1=CC=C(S(=O)([O-])(Cl)[NH2+]C2=NC3=C(CCC4=C(Cl)SC(S(C)(=O)=O)=C34)S2)C=C1 | CCCC1=CC=C([S:1](=O)(Cl)=[O:2])C=C1.CS(=O)(=O)C1=C2C(=C(Cl)S1)CCC1=C2N=C([NH2:3])S1|(3, 1);((1, 2), 2) | CCCC1=CC=C(S(=O)(=O)Cl)C=C1.CS(=O)(=O)C1=C2C3=C(CCC2=C(Cl)S1)SC(N)=N3 | CCCC1=CC=C(S(=O)([O-])(Cl)[NH2+]C2=NC3=C(CCC4=C(Cl)SC(S(C)(=O)=O)=C34)S2)C=C1 | CCCC1=CC=C(S(=O)(=O)[NH2+]C2=NC3=C(CCC4=C(Cl)SC(S(C)(=O)=O)=C34)S2)C=C1.[Cl-] | CCCC1=CC=C(S(=O)(=O)[NH2+]C2=NC3=C(CCC4=C(Cl)SC(S(C)(=O)=O)=C34)S2)C=C1.[Cl-] | train | CCCC1=CC=C(S(=O)(=O)Cl)C=C1.CS(=O)(=O)C1=C2C3=C(CCC2=C(Cl)S1)SC(N)=N3 |
CCCC1=CC=C([S:1](=O)([NH2+]C2=NC3=C(CCC4=C(Cl)SC(S(C)(=O)=O)=C43)S2)([O-:2])[Cl:3])C=C1|(2, 1);((1, 3), 3) | 10,001 | 0 | rxn_10004 | mech_uspto_31k | 2 | 1 | true | CCCC1=CC=C([S:1](=O)([NH2+]C2=NC3=C(CCC4=C(Cl)SC(S(C)(=O)=O)=C43)S2)([O-:2])[Cl:3])C=C1|(2, 1);((1, 3), 3) | CCCC1=CC=C(S(=O)([O-])(Cl)[NH2+]C2=NC3=C(CCC4=C(Cl)SC(S(C)(=O)=O)=C34)S2)C=C1 | CCCC1=CC=C(S(=O)(=O)[NH2+]C2=NC3=C(CCC4=C(Cl)SC(S(C)(=O)=O)=C34)S2)C=C1.[Cl-] | CCCC1=CC=C([S:1](=O)([NH2+]C2=NC3=C(CCC4=C(Cl)SC(S(C)(=O)=O)=C43)S2)([O-:2])[Cl:3])C=C1|(2, 1);((1, 3), 3) | CCCC1=CC=C(S(=O)([O-])(Cl)[NH2+]C2=NC3=C(CCC4=C(Cl)SC(S(C)(=O)=O)=C34)S2)C=C1 | CCCC1=CC=C(S(=O)(=O)[NH2+]C2=NC3=C(CCC4=C(Cl)SC(S(C)(=O)=O)=C34)S2)C=C1.[Cl-] | CCCC1=CC=C(S(=O)(=O)[NH2+]C2=NC3=C(CCC4=C(Cl)SC(S(C)(=O)=O)=C34)S2)C=C1.[Cl-] | CCCC1=CC=C(S(=O)(=O)[NH2+]C2=NC3=C(CCC4=C(Cl)SC(S(C)(=O)=O)=C34)S2)C=C1.[Cl-] | train | CCCC1=CC=C(S(=O)(=O)Cl)C=C1.CCCC1=CC=C(S(=O)([O-])(Cl)[NH2+]C2=NC3=C(CCC4=C(Cl)SC(S(C)(=O)=O)=C34)S2)C=C1.CS(=O)(=O)C1=C2C3=C(CCC2=C(Cl)S1)SC(N)=N3 |
CC1(C)OCC(COCC[C:1]#[N:2])O1.O.O.[H:3][AlH3-:4].[Li+:5]|((4, 3), 1);((1, 2), 5) | 10,009 | 3 | rxn_10005 | mech_uspto_31k | 4 | 0 | true | CC1(C)OCC(COCC[C:1]#[N:2])O1.O.O.[H:3][AlH3-:4].[Li+:5]|((4, 3), 1);((1, 2), 5) | CC1(C)OCC(COCCC#N)O1.O.O.[AlH4-].[Li+] | O.O.[AlH3].[Li][N]=CCCOCC1COC(C)(C)O1 | CC1(C)OCC(COCC[C:1]#[N:2])O1.[H:3][AlH3-:4].[Li+:5]|((4, 3), 1);((1, 2), 5) | CC1(C)OCC(COCCC#N)O1.[AlH4-].[Li+] | [AlH3].[Li][N]=CCCOCC1COC(C)(C)O1 | CC1(C)OCC(COCCCN)O1.[AlH2+].[Li+].[OH-].[OH-] | CC1(C)OCC(COCCCN)O1.[AlH2+].[OH-] | train | CC1(C)OCC(COCCC#N)O1.O.[AlH4-].[Li+] |
O.O.[H:1][AlH2:2].[Li][N:3]=[CH:4]CCOCC1COC(C)(C)O1|((2, 1), 4);((4, 3), 2) | 10,009 | 2 | rxn_10005 | mech_uspto_31k | 4 | 1 | true | O.O.[H:1][AlH2:2].[Li][N:3]=[CH:4]CCOCC1COC(C)(C)O1|((2, 1), 4);((4, 3), 2) | O.O.[AlH3].[Li][N]=CCCOCC1COC(C)(C)O1 | O.O.[Li][N]([AlH2])CCCOCC1COC(C)(C)O1 | [H:1][AlH2:2].[Li][N:3]=[CH:4]CCOCC1COC(C)(C)O1|((2, 1), 4);((4, 3), 2) | [AlH3].[Li][N]=CCCOCC1COC(C)(C)O1 | [Li][N]([AlH2])CCCOCC1COC(C)(C)O1 | CC1(C)OCC(COCCCN)O1.[AlH2+].[Li+].[OH-].[OH-] | CC1(C)OCC(COCCCN)O1.[AlH2+].[OH-] | train | CC1(C)OCC(COCCC#N)O1.O.[AlH3].[AlH4-].[Li+].[Li][N]=CCCOCC1COC(C)(C)O1 |
CC1(C)OCC(COCCC[N:1]([AlH2])[Li:2])O1.O.[H:3][OH:4]|((2, 1), 3);((3, 4), 4) | 10,009 | 1 | rxn_10005 | mech_uspto_31k | 4 | 2 | true | CC1(C)OCC(COCCC[N:1]([AlH2])[Li:2])O1.O.[H:3][OH:4]|((2, 1), 3);((3, 4), 4) | O.O.[Li][N]([AlH2])CCCOCC1COC(C)(C)O1 | CC1(C)OCC(COCCC[NH][AlH2])O1.O.[Li+].[OH-] | CC1(C)OCC(COCCC[N:1]([AlH2])[Li:2])O1.[H:3][OH:4]|((2, 1), 3);((3, 4), 4) | O.[Li][N]([AlH2])CCCOCC1COC(C)(C)O1 | CC1(C)OCC(COCCC[NH][AlH2])O1.[Li+].[OH-] | CC1(C)OCC(COCCCN)O1.[AlH2+].[Li+].[OH-].[OH-] | CC1(C)OCC(COCCCN)O1.[AlH2+].[OH-] | train | CC1(C)OCC(COCCC#N)O1.O.[AlH4-].[Li+].[Li][N]([AlH2])CCCOCC1COC(C)(C)O1 |
CC1(C)OCC(COCCC[NH:1][AlH2:2])O1.[H:3][OH:4].[Li+].[OH-]|((2, 1), 3);((3, 4), 4) | 10,009 | 0 | rxn_10005 | mech_uspto_31k | 4 | 3 | true | CC1(C)OCC(COCCC[NH:1][AlH2:2])O1.[H:3][OH:4].[Li+].[OH-]|((2, 1), 3);((3, 4), 4) | CC1(C)OCC(COCCC[NH][AlH2])O1.O.[Li+].[OH-] | CC1(C)OCC(COCCCN)O1.[AlH2+].[Li+].[OH-].[OH-] | CC1(C)OCC(COCCC[NH:1][AlH2:2])O1.[H:3][OH:4]|((2, 1), 3);((3, 4), 4) | CC1(C)OCC(COCCC[NH][AlH2])O1.O | CC1(C)OCC(COCCCN)O1.[AlH2+].[OH-] | CC1(C)OCC(COCCCN)O1.[AlH2+].[Li+].[OH-].[OH-] | CC1(C)OCC(COCCCN)O1.[AlH2+].[OH-] | train | CC1(C)OCC(COCCC#N)O1.CC1(C)OCC(COCCC[NH][AlH2])O1.O.[AlH4-].[Li+].[OH-] |
COC1=CC=C([NH2:1])C=C1.O[N+:2]([C:3]1=[C:4](F)C=CC=C1)=[O:5]|(1, 4);((4, 3), 2);((2, 5), 5) | 10,005 | 1 | rxn_10006 | mech_uspto_31k | 2 | 0 | true | COC1=CC=C([NH2:1])C=C1.O[N+:2]([C:3]1=[C:4](F)C=CC=C1)=[O:5]|(1, 4);((4, 3), 2);((2, 5), 5) | COC1=CC=C(N)C=C1.O=[N+](O)C1=C(F)C=CC=C1 | COC1=CC=C([NH2+]C2(F)C=CC=CC2=[N+]([O-])O)C=C1 | COC1=CC=C([NH2:1])C=C1.O[N+:2]([C:3]1=[C:4](F)C=CC=C1)=[O:5]|(1, 4);((4, 3), 2);((2, 5), 5) | COC1=CC=C(N)C=C1.O=[N+](O)C1=C(F)C=CC=C1 | COC1=CC=C([NH2+]C2(F)C=CC=CC2=[N+]([O-])O)C=C1 | COC1=CC=C([NH2+]C2=C([N+](=O)O)C=CC=C2)C=C1.[F-] | COC1=CC=C([NH2+]C2=C([N+](=O)O)C=CC=C2)C=C1.[F-] | train | COC1=CC=C(N)C=C1.O=[N+](O)C1=C(F)C=CC=C1 |
COC1=CC=C([NH2+][C:1]2([F:2])C=CC=C[C:3]2=[N+:4](O)[O-:5])C=C1|(5, 4);((4, 3), 1);((1, 2), 2) | 10,005 | 0 | rxn_10006 | mech_uspto_31k | 2 | 1 | true | COC1=CC=C([NH2+][C:1]2([F:2])C=CC=C[C:3]2=[N+:4](O)[O-:5])C=C1|(5, 4);((4, 3), 1);((1, 2), 2) | COC1=CC=C([NH2+]C2(F)C=CC=CC2=[N+]([O-])O)C=C1 | COC1=CC=C([NH2+]C2=C([N+](=O)O)C=CC=C2)C=C1.[F-] | COC1=CC=C([NH2+][C:1]2([F:2])C=CC=C[C:3]2=[N+:4](O)[O-:5])C=C1|(5, 4);((4, 3), 1);((1, 2), 2) | COC1=CC=C([NH2+]C2(F)C=CC=CC2=[N+]([O-])O)C=C1 | COC1=CC=C([NH2+]C2=C([N+](=O)O)C=CC=C2)C=C1.[F-] | COC1=CC=C([NH2+]C2=C([N+](=O)O)C=CC=C2)C=C1.[F-] | COC1=CC=C([NH2+]C2=C([N+](=O)O)C=CC=C2)C=C1.[F-] | train | COC1=CC=C(N)C=C1.COC1=CC=C([NH2+]C2(F)C=CC=CC2=[N+]([O-])O)C=C1.O=[N+](O)C1=C(F)C=CC=C1 |
C1=CC=C([P+](C2=CC=CC=C2)(C2=CC=CC=C2)[CH2:1][H:2])C=C1.O=C1CCC2(CC1)OCCO2.[OH-:3]|(3, 2);((2, 1), 1) | 10,008 | 3 | rxn_10007 | mech_uspto_31k | 4 | 0 | true | C1=CC=C([P+](C2=CC=CC=C2)(C2=CC=CC=C2)[CH2:1][H:2])C=C1.O=C1CCC2(CC1)OCCO2.[OH-:3]|(3, 2);((2, 1), 1) | C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.O=C1CCC2(CC1)OCCO2.[OH-] | O.O=C1CCC2(CC1)OCCO2.[CH2-][P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C1=CC=C([P+](C2=CC=CC=C2)(C2=CC=CC=C2)[CH2:1][H:2])C=C1.[OH-:3]|(3, 2);((2, 1), 1) | C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.[OH-] | O.[CH2-][P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C=C1CCC2(CC1)OCCO2.O.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C=C1CCC2(CC1)OCCO2.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | train | C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.O=C1CCC2(CC1)OCCO2.[OH-] |
C1=CC=C([P+:1](C2=CC=CC=C2)(C2=CC=CC=C2)[CH2-:2])C=C1.C1COC2(CC[C:3](=[O:4])CC2)O1.O|(2, 3);((3, 4), 1) | 10,008 | 2 | rxn_10007 | mech_uspto_31k | 4 | 1 | true | C1=CC=C([P+:1](C2=CC=CC=C2)(C2=CC=CC=C2)[CH2-:2])C=C1.C1COC2(CC[C:3](=[O:4])CC2)O1.O|(2, 3);((3, 4), 1) | O.O=C1CCC2(CC1)OCCO2.[CH2-][P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C1=CC=C(P2(C3=CC=CC=C3)(C3=CC=CC=C3)CC3(CCC4(CC3)OCCO4)O2)C=C1.O | C1=CC=C([P+:1](C2=CC=CC=C2)(C2=CC=CC=C2)[CH2-:2])C=C1.C1COC2(CC[C:3](=[O:4])CC2)O1|(2, 3);((3, 4), 1) | O=C1CCC2(CC1)OCCO2.[CH2-][P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C1=CC=C(P2(C3=CC=CC=C3)(C3=CC=CC=C3)CC3(CCC4(CC3)OCCO4)O2)C=C1 | C=C1CCC2(CC1)OCCO2.O.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C=C1CCC2(CC1)OCCO2.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | train | C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.O.O=C1CCC2(CC1)OCCO2.[CH2-][P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.[OH-] |
C1=CC=C([P:1]2(C3=CC=CC=C3)(C3=CC=CC=C3)C[C:2]3(CCC4(CC3)OCCO4)[O:3]2)C=C1.O|((2, 3), 1) | 10,008 | 1 | rxn_10007 | mech_uspto_31k | 4 | 2 | true | C1=CC=C([P:1]2(C3=CC=CC=C3)(C3=CC=CC=C3)C[C:2]3(CCC4(CC3)OCCO4)[O:3]2)C=C1.O|((2, 3), 1) | C1=CC=C(P2(C3=CC=CC=C3)(C3=CC=CC=C3)CC3(CCC4(CC3)OCCO4)O2)C=C1.O | O.O=[P-](C[C+]1CCC2(CC1)OCCO2)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C1=CC=C([P:1]2(C3=CC=CC=C3)(C3=CC=CC=C3)C[C:2]3(CCC4(CC3)OCCO4)[O:3]2)C=C1|((2, 3), 1) | C1=CC=C(P2(C3=CC=CC=C3)(C3=CC=CC=C3)CC3(CCC4(CC3)OCCO4)O2)C=C1 | O=[P-](C[C+]1CCC2(CC1)OCCO2)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C=C1CCC2(CC1)OCCO2.O.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C=C1CCC2(CC1)OCCO2.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | train | C1=CC=C(P2(C3=CC=CC=C3)(C3=CC=CC=C3)CC3(CCC4(CC3)OCCO4)O2)C=C1.C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.O.O=C1CCC2(CC1)OCCO2.[OH-] |
O.O=[P-:1](C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)[CH2:2][C+:3]1CCC2(CC1)OCCO2|((1, 2), 3) | 10,008 | 0 | rxn_10007 | mech_uspto_31k | 4 | 3 | true | O.O=[P-:1](C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)[CH2:2][C+:3]1CCC2(CC1)OCCO2|((1, 2), 3) | O.O=[P-](C[C+]1CCC2(CC1)OCCO2)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C=C1CCC2(CC1)OCCO2.O.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | O=[P-:1](C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)[CH2:2][C+:3]1CCC2(CC1)OCCO2|((1, 2), 3) | O=[P-](C[C+]1CCC2(CC1)OCCO2)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C=C1CCC2(CC1)OCCO2.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C=C1CCC2(CC1)OCCO2.O.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C=C1CCC2(CC1)OCCO2.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | train | C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.O.O=C1CCC2(CC1)OCCO2.O=[P-](C[C+]1CCC2(CC1)OCCO2)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.[OH-] |
BrC1=CC=C(N=[C:1]=[O:2])C=C1.O=S(=O)(C1CCCC1)[NH2:3]|(3, 1);((1, 2), 2) | 9,999 | 3 | rxn_10008 | mech_uspto_31k | 4 | 0 | true | BrC1=CC=C(N=[C:1]=[O:2])C=C1.O=S(=O)(C1CCCC1)[NH2:3]|(3, 1);((1, 2), 2) | NS(=O)(=O)C1CCCC1.O=C=NC1=CC=C(Br)C=C1 | O=S(=O)([NH2+]C([O-])=NC1=CC=C(Br)C=C1)C1CCCC1 | BrC1=CC=C(N=[C:1]=[O:2])C=C1.O=S(=O)(C1CCCC1)[NH2:3]|(3, 1);((1, 2), 2) | NS(=O)(=O)C1CCCC1.O=C=NC1=CC=C(Br)C=C1 | O=S(=O)([NH2+]C([O-])=NC1=CC=C(Br)C=C1)C1CCCC1 | O=C(NC1=CC=C(Br)C=C1)NS(=O)(=O)C1CCCC1 | O=C(NC1=CC=C(Br)C=C1)NS(=O)(=O)C1CCCC1 | train | NS(=O)(=O)C1CCCC1.O=C=NC1=CC=C(Br)C=C1 |
O=S(=O)(C1CCCC1)[NH+:1](C(=NC1=CC=C(Br)C=C1)[O-:2])[H:3]|(2, 3);((3, 1), 1) | 9,999 | 2 | rxn_10008 | mech_uspto_31k | 4 | 1 | true | O=S(=O)(C1CCCC1)[NH+:1](C(=NC1=CC=C(Br)C=C1)[O-:2])[H:3]|(2, 3);((3, 1), 1) | O=S(=O)([NH2+]C([O-])=NC1=CC=C(Br)C=C1)C1CCCC1 | O=S(=O)(NC(O)=NC1=CC=C(Br)C=C1)C1CCCC1 | O=S(=O)(C1CCCC1)[NH+:1](C(=NC1=CC=C(Br)C=C1)[O-:2])[H:3]|(2, 3);((3, 1), 1) | O=S(=O)([NH2+]C([O-])=NC1=CC=C(Br)C=C1)C1CCCC1 | O=S(=O)(NC(O)=NC1=CC=C(Br)C=C1)C1CCCC1 | O=C(NC1=CC=C(Br)C=C1)NS(=O)(=O)C1CCCC1 | O=C(NC1=CC=C(Br)C=C1)NS(=O)(=O)C1CCCC1 | train | NS(=O)(=O)C1CCCC1.O=C=NC1=CC=C(Br)C=C1.O=S(=O)([NH2+]C([O-])=NC1=CC=C(Br)C=C1)C1CCCC1 |
O=S(=O)(N[C:1]([OH:2])=[N:3]C1=CC=C(Br)C=C1)C1CCCC1|(2, 1);((1, 3), 3) | 9,999 | 1 | rxn_10008 | mech_uspto_31k | 4 | 2 | true | O=S(=O)(N[C:1]([OH:2])=[N:3]C1=CC=C(Br)C=C1)C1CCCC1|(2, 1);((1, 3), 3) | O=S(=O)(NC(O)=NC1=CC=C(Br)C=C1)C1CCCC1 | O=S(=O)(NC(=[OH+])[N-]C1=CC=C(Br)C=C1)C1CCCC1 | O=S(=O)(N[C:1]([OH:2])=[N:3]C1=CC=C(Br)C=C1)C1CCCC1|(2, 1);((1, 3), 3) | O=S(=O)(NC(O)=NC1=CC=C(Br)C=C1)C1CCCC1 | O=S(=O)(NC(=[OH+])[N-]C1=CC=C(Br)C=C1)C1CCCC1 | O=C(NC1=CC=C(Br)C=C1)NS(=O)(=O)C1CCCC1 | O=C(NC1=CC=C(Br)C=C1)NS(=O)(=O)C1CCCC1 | train | NS(=O)(=O)C1CCCC1.O=C=NC1=CC=C(Br)C=C1.O=S(=O)(NC(O)=NC1=CC=C(Br)C=C1)C1CCCC1 |
O=S(=O)(NC(=[O+:1][H:2])[N-:3]C1=CC=C(Br)C=C1)C1CCCC1|(3, 2);((2, 1), 1) | 9,999 | 0 | rxn_10008 | mech_uspto_31k | 4 | 3 | true | O=S(=O)(NC(=[O+:1][H:2])[N-:3]C1=CC=C(Br)C=C1)C1CCCC1|(3, 2);((2, 1), 1) | O=S(=O)(NC(=[OH+])[N-]C1=CC=C(Br)C=C1)C1CCCC1 | O=C(NC1=CC=C(Br)C=C1)NS(=O)(=O)C1CCCC1 | O=S(=O)(NC(=[O+:1][H:2])[N-:3]C1=CC=C(Br)C=C1)C1CCCC1|(3, 2);((2, 1), 1) | O=S(=O)(NC(=[OH+])[N-]C1=CC=C(Br)C=C1)C1CCCC1 | O=C(NC1=CC=C(Br)C=C1)NS(=O)(=O)C1CCCC1 | O=C(NC1=CC=C(Br)C=C1)NS(=O)(=O)C1CCCC1 | O=C(NC1=CC=C(Br)C=C1)NS(=O)(=O)C1CCCC1 | train | NS(=O)(=O)C1CCCC1.O=C=NC1=CC=C(Br)C=C1.O=S(=O)(NC(=[OH+])[N-]C1=CC=C(Br)C=C1)C1CCCC1 |
CC1=NOC([NH2:1])=C1Br.O=[S:2](Cl)(C1=C(CC2=CC=CC=C2)SC2=CC=CC=C21)=[O:3]|(1, 2);((2, 3), 3) | 9,997 | 1 | rxn_10009 | mech_uspto_31k | 2 | 0 | true | CC1=NOC([NH2:1])=C1Br.O=[S:2](Cl)(C1=C(CC2=CC=CC=C2)SC2=CC=CC=C21)=[O:3]|(1, 2);((2, 3), 3) | CC1=NOC(N)=C1Br.O=S(=O)(Cl)C1=C(CC2=CC=CC=C2)SC2=CC=CC=C12 | CC1=NOC([NH2+]S(=O)([O-])(Cl)C2=C(CC3=CC=CC=C3)SC3=CC=CC=C23)=C1Br | CC1=NOC([NH2:1])=C1Br.O=[S:2](Cl)(C1=C(CC2=CC=CC=C2)SC2=CC=CC=C21)=[O:3]|(1, 2);((2, 3), 3) | CC1=NOC(N)=C1Br.O=S(=O)(Cl)C1=C(CC2=CC=CC=C2)SC2=CC=CC=C12 | CC1=NOC([NH2+]S(=O)([O-])(Cl)C2=C(CC3=CC=CC=C3)SC3=CC=CC=C23)=C1Br | CC1=NOC([NH2+]S(=O)(=O)C2=C(CC3=CC=CC=C3)SC3=CC=CC=C23)=C1Br.[Cl-] | CC1=NOC([NH2+]S(=O)(=O)C2=C(CC3=CC=CC=C3)SC3=CC=CC=C23)=C1Br.[Cl-] | train | CC1=NOC(N)=C1Br.O=S(=O)(Cl)C1=C(CC2=CC=CC=C2)SC2=CC=CC=C12 |
CC1=NOC([NH2+][S:1](=O)(C2=C(CC3=CC=CC=C3)SC3=CC=CC=C32)([O-:2])[Cl:3])=C1Br|(2, 1);((1, 3), 3) | 9,997 | 0 | rxn_10009 | mech_uspto_31k | 2 | 1 | true | CC1=NOC([NH2+][S:1](=O)(C2=C(CC3=CC=CC=C3)SC3=CC=CC=C32)([O-:2])[Cl:3])=C1Br|(2, 1);((1, 3), 3) | CC1=NOC([NH2+]S(=O)([O-])(Cl)C2=C(CC3=CC=CC=C3)SC3=CC=CC=C23)=C1Br | CC1=NOC([NH2+]S(=O)(=O)C2=C(CC3=CC=CC=C3)SC3=CC=CC=C23)=C1Br.[Cl-] | CC1=NOC([NH2+][S:1](=O)(C2=C(CC3=CC=CC=C3)SC3=CC=CC=C32)([O-:2])[Cl:3])=C1Br|(2, 1);((1, 3), 3) | CC1=NOC([NH2+]S(=O)([O-])(Cl)C2=C(CC3=CC=CC=C3)SC3=CC=CC=C23)=C1Br | CC1=NOC([NH2+]S(=O)(=O)C2=C(CC3=CC=CC=C3)SC3=CC=CC=C23)=C1Br.[Cl-] | CC1=NOC([NH2+]S(=O)(=O)C2=C(CC3=CC=CC=C3)SC3=CC=CC=C23)=C1Br.[Cl-] | CC1=NOC([NH2+]S(=O)(=O)C2=C(CC3=CC=CC=C3)SC3=CC=CC=C23)=C1Br.[Cl-] | train | CC1=NOC(N)=C1Br.CC1=NOC([NH2+]S(=O)([O-])(Cl)C2=C(CC3=CC=CC=C3)SC3=CC=CC=C23)=C1Br.O=S(=O)(Cl)C1=C(CC2=CC=CC=C2)SC2=CC=CC=C12 |
CN1N=C(C2=CC=CS2)C=C1[NH2:1].FC(F)(F)C1=CC=C([C:2](Cl)=[O:3])C=C1|(1, 2);((2, 3), 3) | 994 | 1 | rxn_1001 | mech_uspto_31k | 2 | 0 | true | CN1N=C(C2=CC=CS2)C=C1[NH2:1].FC(F)(F)C1=CC=C([C:2](Cl)=[O:3])C=C1|(1, 2);((2, 3), 3) | CN1N=C(C2=CC=CS2)C=C1N.O=C(Cl)C1=CC=C(C(F)(F)F)C=C1 | CN1N=C(C2=CC=CS2)C=C1[NH2+]C([O-])(Cl)C1=CC=C(C(F)(F)F)C=C1 | CN1N=C(C2=CC=CS2)C=C1[NH2:1].FC(F)(F)C1=CC=C([C:2](Cl)=[O:3])C=C1|(1, 2);((2, 3), 3) | CN1N=C(C2=CC=CS2)C=C1N.O=C(Cl)C1=CC=C(C(F)(F)F)C=C1 | CN1N=C(C2=CC=CS2)C=C1[NH2+]C([O-])(Cl)C1=CC=C(C(F)(F)F)C=C1 | CN1N=C(C2=CC=CS2)C=C1[NH2+]C(=O)C1=CC=C(C(F)(F)F)C=C1.[Cl-] | CN1N=C(C2=CC=CS2)C=C1[NH2+]C(=O)C1=CC=C(C(F)(F)F)C=C1.[Cl-] | train | CN1N=C(C2=CC=CS2)C=C1N.O=C(Cl)C1=CC=C(C(F)(F)F)C=C1 |
CN1N=C(C2=CC=CS2)C=C1[NH2+][C:1](C1=CC=C(C(F)(F)F)C=C1)([O-:2])[Cl:3]|(2, 1);((1, 3), 3) | 994 | 0 | rxn_1001 | mech_uspto_31k | 2 | 1 | true | CN1N=C(C2=CC=CS2)C=C1[NH2+][C:1](C1=CC=C(C(F)(F)F)C=C1)([O-:2])[Cl:3]|(2, 1);((1, 3), 3) | CN1N=C(C2=CC=CS2)C=C1[NH2+]C([O-])(Cl)C1=CC=C(C(F)(F)F)C=C1 | CN1N=C(C2=CC=CS2)C=C1[NH2+]C(=O)C1=CC=C(C(F)(F)F)C=C1.[Cl-] | CN1N=C(C2=CC=CS2)C=C1[NH2+][C:1](C1=CC=C(C(F)(F)F)C=C1)([O-:2])[Cl:3]|(2, 1);((1, 3), 3) | CN1N=C(C2=CC=CS2)C=C1[NH2+]C([O-])(Cl)C1=CC=C(C(F)(F)F)C=C1 | CN1N=C(C2=CC=CS2)C=C1[NH2+]C(=O)C1=CC=C(C(F)(F)F)C=C1.[Cl-] | CN1N=C(C2=CC=CS2)C=C1[NH2+]C(=O)C1=CC=C(C(F)(F)F)C=C1.[Cl-] | CN1N=C(C2=CC=CS2)C=C1[NH2+]C(=O)C1=CC=C(C(F)(F)F)C=C1.[Cl-] | train | CN1N=C(C2=CC=CS2)C=C1N.CN1N=C(C2=CC=CS2)C=C1[NH2+]C([O-])(Cl)C1=CC=C(C(F)(F)F)C=C1.O=C(Cl)C1=CC=C(C(F)(F)F)C=C1 |
CC(C)(C)OC(=O)O[C:1](OC(C)(C)C)=[O:2].COC1=CC=C(CC2C3=CC(OC)=C(OC)C=C3SCC[NH:3]2)C=C1OC|(3, 1);((1, 2), 2) | 10,007 | 1 | rxn_10010 | mech_uspto_31k | 2 | 0 | true | CC(C)(C)OC(=O)O[C:1](OC(C)(C)C)=[O:2].COC1=CC=C(CC2C3=CC(OC)=C(OC)C=C3SCC[NH:3]2)C=C1OC|(3, 1);((1, 2), 2) | CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC1=CC=C(CC2NCCSC3=CC(OC)=C(OC)C=C32)C=C1OC | COC1=CC=C(CC2C3=CC(OC)=C(OC)C=C3SCC[NH+]2C([O-])(OC(=O)OC(C)(C)C)OC(C)(C)C)C=C1OC | CC(C)(C)OC(=O)O[C:1](OC(C)(C)C)=[O:2].COC1=CC=C(CC2C3=CC(OC)=C(OC)C=C3SCC[NH:3]2)C=C1OC|(3, 1);((1, 2), 2) | CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC1=CC=C(CC2NCCSC3=CC(OC)=C(OC)C=C32)C=C1OC | COC1=CC=C(CC2C3=CC(OC)=C(OC)C=C3SCC[NH+]2C([O-])(OC(=O)OC(C)(C)C)OC(C)(C)C)C=C1OC | CC(C)(C)OC(=O)[O-].COC1=CC=C(CC2C3=CC(OC)=C(OC)C=C3SCC[NH+]2C(=O)OC(C)(C)C)C=C1OC | CC(C)(C)OC(=O)[O-].COC1=CC=C(CC2C3=CC(OC)=C(OC)C=C3SCC[NH+]2C(=O)OC(C)(C)C)C=C1OC | train | CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC1=CC=C(CC2NCCSC3=CC(OC)=C(OC)C=C32)C=C1OC |
COC1=CC=C(CC2C3=CC(OC)=C(OC)C=C3SCC[NH+]2[C:1](OC(C)(C)C)([O-:2])[O:3]C(=O)OC(C)(C)C)C=C1OC|(2, 1);((1, 3), 3) | 10,007 | 0 | rxn_10010 | mech_uspto_31k | 2 | 1 | true | COC1=CC=C(CC2C3=CC(OC)=C(OC)C=C3SCC[NH+]2[C:1](OC(C)(C)C)([O-:2])[O:3]C(=O)OC(C)(C)C)C=C1OC|(2, 1);((1, 3), 3) | COC1=CC=C(CC2C3=CC(OC)=C(OC)C=C3SCC[NH+]2C([O-])(OC(=O)OC(C)(C)C)OC(C)(C)C)C=C1OC | CC(C)(C)OC(=O)[O-].COC1=CC=C(CC2C3=CC(OC)=C(OC)C=C3SCC[NH+]2C(=O)OC(C)(C)C)C=C1OC | COC1=CC=C(CC2C3=CC(OC)=C(OC)C=C3SCC[NH+]2[C:1](OC(C)(C)C)([O-:2])[O:3]C(=O)OC(C)(C)C)C=C1OC|(2, 1);((1, 3), 3) | COC1=CC=C(CC2C3=CC(OC)=C(OC)C=C3SCC[NH+]2C([O-])(OC(=O)OC(C)(C)C)OC(C)(C)C)C=C1OC | CC(C)(C)OC(=O)[O-].COC1=CC=C(CC2C3=CC(OC)=C(OC)C=C3SCC[NH+]2C(=O)OC(C)(C)C)C=C1OC | CC(C)(C)OC(=O)[O-].COC1=CC=C(CC2C3=CC(OC)=C(OC)C=C3SCC[NH+]2C(=O)OC(C)(C)C)C=C1OC | CC(C)(C)OC(=O)[O-].COC1=CC=C(CC2C3=CC(OC)=C(OC)C=C3SCC[NH+]2C(=O)OC(C)(C)C)C=C1OC | train | CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC1=CC=C(CC2C3=CC(OC)=C(OC)C=C3SCC[NH+]2C([O-])(OC(=O)OC(C)(C)C)OC(C)(C)C)C=C1OC.COC1=CC=C(CC2NCCSC3=CC(OC)=C(OC)C=C32)C=C1OC |
CC[C:1](C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1)=[O:2].O[NH2:3].[H+:4]|(3, 1);((1, 2), 4) | 10,006 | 3 | rxn_10011 | mech_uspto_31k | 4 | 0 | true | CC[C:1](C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1)=[O:2].O[NH2:3].[H+:4]|(3, 1);((1, 2), 4) | CCC(=O)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1.NO.[H+] | CCC(O)([NH2+]O)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1 | CC[C:1](C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1)=[O:2].O[NH2:3].[H+:4]|(3, 1);((1, 2), 4) | CCC(=O)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1.NO.[H+] | CCC(O)([NH2+]O)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1 | CCC(=NO)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1.O.[H+] | CCC(=NO)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1.[H+] | train | CCC(=O)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1.NO.[H+] |
CCC(C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1)([NH+:1](O)[H:2])[OH:3]|(3, 2);((2, 1), 1) | 10,006 | 2 | rxn_10011 | mech_uspto_31k | 4 | 1 | true | CCC(C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1)([NH+:1](O)[H:2])[OH:3]|(3, 2);((2, 1), 1) | CCC(O)([NH2+]O)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1 | CCC([OH2+])(NO)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1 | CCC(C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1)([NH+:1](O)[H:2])[OH:3]|(3, 2);((2, 1), 1) | CCC(O)([NH2+]O)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1 | CCC([OH2+])(NO)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1 | CCC(=NO)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1.O.[H+] | CCC(=NO)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1.[H+] | train | CCC(=O)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1.CCC(O)([NH2+]O)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1.NO.[H+] |
CC[C:1](C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1)([NH:2]O)[OH2+:3]|(2, 1);((1, 3), 3) | 10,006 | 1 | rxn_10011 | mech_uspto_31k | 4 | 2 | true | CC[C:1](C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1)([NH:2]O)[OH2+:3]|(2, 1);((1, 3), 3) | CCC([OH2+])(NO)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1 | CCC(=[NH+]O)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1.O | CC[C:1](C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1)([NH:2]O)[OH2+:3]|(2, 1);((1, 3), 3) | CCC([OH2+])(NO)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1 | CCC(=[NH+]O)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1.O | CCC(=NO)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1.O.[H+] | CCC(=NO)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1.[H+] | train | CCC(=O)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1.CCC([OH2+])(NO)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1.NO.[H+] |
CCC(C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1)=[N+:1](O)[H:2].O|((2, 1), 1) | 10,006 | 0 | rxn_10011 | mech_uspto_31k | 4 | 3 | true | CCC(C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1)=[N+:1](O)[H:2].O|((2, 1), 1) | CCC(=[NH+]O)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1.O | CCC(=NO)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1.O.[H+] | CCC(C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1)=[N+:1](O)[H:2]|((2, 1), 1) | CCC(=[NH+]O)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1 | CCC(=NO)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1.[H+] | CCC(=NO)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1.O.[H+] | CCC(=NO)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1.[H+] | train | CCC(=O)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1.CCC(=[NH+]O)C1=NOC(COC2=CC=C(Cl)C=C2Cl)=N1.NO.O.[H+] |
COC1=CC=C2C(=C1)N=CC=C2OC1=CC=C(NC(=O)C2=C(C)N(C[C@@H](C)OC(=O)CNC(OC(C)(C)C)=[O:1])N(C3=CC=CC=C3)C2=O)N=C1.[H+:2]|(1, 2) | 10,012 | 4 | rxn_10012 | mech_uspto_31k | 5 | 0 | true | COC1=CC=C2C(=C1)N=CC=C2OC1=CC=C(NC(=O)C2=C(C)N(C[C@@H](C)OC(=O)CNC(OC(C)(C)C)=[O:1])N(C3=CC=CC=C3)C2=O)N=C1.[H+:2]|(1, 2) | COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)CNC(=O)OC(C)(C)C)N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1.[H+] | COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)CNC(=[OH+])OC(C)(C)C)N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1 | COC1=CC=C2C(=C1)N=CC=C2OC1=CC=C(NC(=O)C2=C(C)N(C[C@@H](C)OC(=O)CNC(OC(C)(C)C)=[O:1])N(C3=CC=CC=C3)C2=O)N=C1.[H+:2]|(1, 2) | COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)CNC(=O)OC(C)(C)C)N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1.[H+] | COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)CNC(=[OH+])OC(C)(C)C)N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1 | C=C(C)C.COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)CN)N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1.O=C=O.[H+] | C=C(C)C.[H+] | train | COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)CNC(=O)OC(C)(C)C)N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1.[H+] |
COC1=CC=C2C(=C1)N=CC=C2OC1=CC=C(NC(=O)C2=C(C)N(CC(C)OC(=O)CN[C:1](=[OH+:2])[O:3][C:4](C)(C)C)N(C3=CC=CC=C3)C2=O)N=C1|((4, 3), 1);((1, 2), 2) | 10,012 | 3 | rxn_10012 | mech_uspto_31k | 5 | 1 | true | COC1=CC=C2C(=C1)N=CC=C2OC1=CC=C(NC(=O)C2=C(C)N(CC(C)OC(=O)CN[C:1](=[OH+:2])[O:3][C:4](C)(C)C)N(C3=CC=CC=C3)C2=O)N=C1|((4, 3), 1);((1, 2), 2) | COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)CNC(=[OH+])OC(C)(C)C)N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1 | COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)CNC(=O)O)N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1.C[C+](C)C | COC1=CC=C2C(=C1)N=CC=C2OC1=CC=C(NC(=O)C2=C(C)N(CC(C)OC(=O)CN[C:1](=[OH+:2])[O:3][C:4](C)(C)C)N(C3=CC=CC=C3)C2=O)N=C1|((4, 3), 1);((1, 2), 2) | COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)CNC(=[OH+])OC(C)(C)C)N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1 | COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)CNC(=O)O)N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1.C[C+](C)C | C=C(C)C.COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)CN)N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1.O=C=O.[H+] | C=C(C)C.[H+] | train | COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)CNC(=O)OC(C)(C)C)N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1.COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)CNC(=[OH+])OC(C)(C)C)N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1.[H+] |
COC1=CC=C2C(=C1)N=CC=C2OC1=CC=C(NC(=O)C2=C(C)N(CC(C)OC(=O)C[NH:1]C(=O)[O:2][H:3])N(C3=CC=CC=C3)C2=O)N=C1.C[C+](C)C|(1, 3);((3, 2), 2) | 10,012 | 2 | rxn_10012 | mech_uspto_31k | 5 | 2 | true | COC1=CC=C2C(=C1)N=CC=C2OC1=CC=C(NC(=O)C2=C(C)N(CC(C)OC(=O)C[NH:1]C(=O)[O:2][H:3])N(C3=CC=CC=C3)C2=O)N=C1.C[C+](C)C|(1, 3);((3, 2), 2) | COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)CNC(=O)O)N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1.C[C+](C)C | COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)C[NH2+]C(=O)[O-])N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1.C[C+](C)C | COC1=CC=C2C(=C1)N=CC=C2OC1=CC=C(NC(=O)C2=C(C)N(CC(C)OC(=O)C[NH:1]C(=O)[O:2][H:3])N(C3=CC=CC=C3)C2=O)N=C1|(1, 3);((3, 2), 2) | COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)CNC(=O)O)N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1 | COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)C[NH2+]C(=O)[O-])N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1 | C=C(C)C.COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)CN)N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1.O=C=O.[H+] | C=C(C)C.[H+] | train | COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)CNC(=O)O)N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1.COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)CNC(=O)OC(C)(C)C)N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1.C[C+](C)C.[H+] |
COC1=CC=C2C(=C1)N=CC=C2OC1=CC=C(NC(=O)C2=C(C)N(CC(C)OC(=O)C[NH2+:1][C:2](=O)[O-:3])N(C3=CC=CC=C3)C2=O)N=C1.C[C+](C)C|(3, 2);((2, 1), 1) | 10,012 | 1 | rxn_10012 | mech_uspto_31k | 5 | 3 | true | COC1=CC=C2C(=C1)N=CC=C2OC1=CC=C(NC(=O)C2=C(C)N(CC(C)OC(=O)C[NH2+:1][C:2](=O)[O-:3])N(C3=CC=CC=C3)C2=O)N=C1.C[C+](C)C|(3, 2);((2, 1), 1) | COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)C[NH2+]C(=O)[O-])N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1.C[C+](C)C | COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)CN)N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1.C[C+](C)C.O=C=O | COC1=CC=C2C(=C1)N=CC=C2OC1=CC=C(NC(=O)C2=C(C)N(CC(C)OC(=O)C[NH2+:1][C:2](=O)[O-:3])N(C3=CC=CC=C3)C2=O)N=C1|(3, 2);((2, 1), 1) | COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)C[NH2+]C(=O)[O-])N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1 | COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)CN)N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1.O=C=O | C=C(C)C.COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)CN)N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1.O=C=O.[H+] | C=C(C)C.[H+] | train | COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)CNC(=O)OC(C)(C)C)N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1.COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)C[NH2+]C(=O)[O-])N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1.C[C+](C)C.[H+] |
COC1=CC=C2C(=C1)N=CC=C2OC1=CC=C(NC(=O)C2=C(C)N(CC(C)OC(=O)CN)N(C3=CC=CC=C3)C2=O)N=C1.C[C+:1](C)[CH2:2][H:3].O=C=O|((3, 2), 1) | 10,012 | 0 | rxn_10012 | mech_uspto_31k | 5 | 4 | true | COC1=CC=C2C(=C1)N=CC=C2OC1=CC=C(NC(=O)C2=C(C)N(CC(C)OC(=O)CN)N(C3=CC=CC=C3)C2=O)N=C1.C[C+:1](C)[CH2:2][H:3].O=C=O|((3, 2), 1) | COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)CN)N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1.C[C+](C)C.O=C=O | C=C(C)C.COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)CN)N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1.O=C=O.[H+] | C[C+:1](C)[CH2:2][H:3]|((3, 2), 1) | C[C+](C)C | C=C(C)C.[H+] | C=C(C)C.COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)CN)N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1.O=C=O.[H+] | C=C(C)C.[H+] | train | COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)CN)N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1.COC1=CC=C2C(OC3=CC=C(NC(=O)C4=C(C)N(CC(C)OC(=O)CNC(=O)OC(C)(C)C)N(C5=CC=CC=C5)C4=O)N=C3)=CC=NC2=C1.C[C+](C)C.O=C=O.[H+] |
C(=NC1CCCCC1)=[N:1]C1CCCCC1.CC1=NN=C(C2=CC(C3=CC=C(C(=O)[O:2][H:3])C=C3)=C(C)C=C2)O1.NCC1=CC=C(Cl)C=C1|(1, 3);((3, 2), 2) | 10,021 | 5 | rxn_10013 | mech_uspto_31k | 6 | 0 | true | C(=NC1CCCCC1)=[N:1]C1CCCCC1.CC1=NN=C(C2=CC(C3=CC=C(C(=O)[O:2][H:3])C=C3)=C(C)C=C2)O1.NCC1=CC=C(Cl)C=C1|(1, 3);((3, 2), 2) | C(=NC1CCCCC1)=NC1CCCCC1.CC1=NN=C(C2=CC(C3=CC=C(C(=O)O)C=C3)=C(C)C=C2)O1.NCC1=CC=C(Cl)C=C1 | C(=NC1CCCCC1)=[NH+]C1CCCCC1.CC1=NN=C(C2=CC(C3=CC=C(C(=O)[O-])C=C3)=C(C)C=C2)O1.NCC1=CC=C(Cl)C=C1 | C(=NC1CCCCC1)=[N:1]C1CCCCC1.CC1=NN=C(C2=CC(C3=CC=C(C(=O)[O:2][H:3])C=C3)=C(C)C=C2)O1|(1, 3);((3, 2), 2) | C(=NC1CCCCC1)=NC1CCCCC1.CC1=NN=C(C2=CC(C3=CC=C(C(=O)O)C=C3)=C(C)C=C2)O1 | C(=NC1CCCCC1)=[NH+]C1CCCCC1.CC1=NN=C(C2=CC(C3=CC=C(C(=O)[O-])C=C3)=C(C)C=C2)O1 | CC1=NN=C(C2=CC(C3=CC=C(C(=O)NCC4=CC=C(Cl)C=C4)C=C3)=C(C)C=C2)O1.O=C(NC1CCCCC1)NC1CCCCC1 | O=C(NC1CCCCC1)NC1CCCCC1 | train | C(=NC1CCCCC1)=NC1CCCCC1.CC1=NN=C(C2=CC(C3=CC=C(C(=O)O)C=C3)=C(C)C=C2)O1.NCC1=CC=C(Cl)C=C1 |
C1CCC(N=[C:1]=[NH+:2]C2CCCCC2)CC1.CC1=NN=C(C2=CC(C3=CC=C(C(=O)[O-:3])C=C3)=C(C)C=C2)O1.NCC1=CC=C(Cl)C=C1|(3, 1);((1, 2), 2) | 10,021 | 4 | rxn_10013 | mech_uspto_31k | 6 | 1 | true | C1CCC(N=[C:1]=[NH+:2]C2CCCCC2)CC1.CC1=NN=C(C2=CC(C3=CC=C(C(=O)[O-:3])C=C3)=C(C)C=C2)O1.NCC1=CC=C(Cl)C=C1|(3, 1);((1, 2), 2) | C(=NC1CCCCC1)=[NH+]C1CCCCC1.CC1=NN=C(C2=CC(C3=CC=C(C(=O)[O-])C=C3)=C(C)C=C2)O1.NCC1=CC=C(Cl)C=C1 | CC1=NN=C(C2=CC(C3=CC=C(C(=O)OC(=NC4CCCCC4)NC4CCCCC4)C=C3)=C(C)C=C2)O1.NCC1=CC=C(Cl)C=C1 | C1CCC(N=[C:1]=[NH+:2]C2CCCCC2)CC1.CC1=NN=C(C2=CC(C3=CC=C(C(=O)[O-:3])C=C3)=C(C)C=C2)O1|(3, 1);((1, 2), 2) | C(=NC1CCCCC1)=[NH+]C1CCCCC1.CC1=NN=C(C2=CC(C3=CC=C(C(=O)[O-])C=C3)=C(C)C=C2)O1 | CC1=NN=C(C2=CC(C3=CC=C(C(=O)OC(=NC4CCCCC4)NC4CCCCC4)C=C3)=C(C)C=C2)O1 | CC1=NN=C(C2=CC(C3=CC=C(C(=O)NCC4=CC=C(Cl)C=C4)C=C3)=C(C)C=C2)O1.O=C(NC1CCCCC1)NC1CCCCC1 | O=C(NC1CCCCC1)NC1CCCCC1 | train | C(=NC1CCCCC1)=NC1CCCCC1.C(=NC1CCCCC1)=[NH+]C1CCCCC1.CC1=NN=C(C2=CC(C3=CC=C(C(=O)O)C=C3)=C(C)C=C2)O1.CC1=NN=C(C2=CC(C3=CC=C(C(=O)[O-])C=C3)=C(C)C=C2)O1.NCC1=CC=C(Cl)C=C1 |
CC1=NN=C(C2=CC(C3=CC=C([C:1](OC(=NC4CCCCC4)NC4CCCCC4)=[O:2])C=C3)=C(C)C=C2)O1.ClC1=CC=C(C[NH2:3])C=C1|(3, 1);((1, 2), 2) | 10,021 | 3 | rxn_10013 | mech_uspto_31k | 6 | 2 | true | CC1=NN=C(C2=CC(C3=CC=C([C:1](OC(=NC4CCCCC4)NC4CCCCC4)=[O:2])C=C3)=C(C)C=C2)O1.ClC1=CC=C(C[NH2:3])C=C1|(3, 1);((1, 2), 2) | CC1=NN=C(C2=CC(C3=CC=C(C(=O)OC(=NC4CCCCC4)NC4CCCCC4)C=C3)=C(C)C=C2)O1.NCC1=CC=C(Cl)C=C1 | CC1=NN=C(C2=CC(C3=CC=C(C([O-])([NH2+]CC4=CC=C(Cl)C=C4)OC(=NC4CCCCC4)NC4CCCCC4)C=C3)=C(C)C=C2)O1 | CC1=NN=C(C2=CC(C3=CC=C([C:1](OC(=NC4CCCCC4)NC4CCCCC4)=[O:2])C=C3)=C(C)C=C2)O1.ClC1=CC=C(C[NH2:3])C=C1|(3, 1);((1, 2), 2) | CC1=NN=C(C2=CC(C3=CC=C(C(=O)OC(=NC4CCCCC4)NC4CCCCC4)C=C3)=C(C)C=C2)O1.NCC1=CC=C(Cl)C=C1 | CC1=NN=C(C2=CC(C3=CC=C(C([O-])([NH2+]CC4=CC=C(Cl)C=C4)OC(=NC4CCCCC4)NC4CCCCC4)C=C3)=C(C)C=C2)O1 | CC1=NN=C(C2=CC(C3=CC=C(C(=O)NCC4=CC=C(Cl)C=C4)C=C3)=C(C)C=C2)O1.O=C(NC1CCCCC1)NC1CCCCC1 | O=C(NC1CCCCC1)NC1CCCCC1 | train | C(=NC1CCCCC1)=NC1CCCCC1.CC1=NN=C(C2=CC(C3=CC=C(C(=O)O)C=C3)=C(C)C=C2)O1.CC1=NN=C(C2=CC(C3=CC=C(C(=O)OC(=NC4CCCCC4)NC4CCCCC4)C=C3)=C(C)C=C2)O1.NCC1=CC=C(Cl)C=C1 |
CC1=NN=C(C2=CC(C3=CC=C(C([O-])(OC(NC4CCCCC4)=[N:1]C4CCCCC4)[NH+:2](CC4=CC=C(Cl)C=C4)[H:3])C=C3)=C(C)C=C2)O1|(1, 3);((3, 2), 2) | 10,021 | 2 | rxn_10013 | mech_uspto_31k | 6 | 3 | true | CC1=NN=C(C2=CC(C3=CC=C(C([O-])(OC(NC4CCCCC4)=[N:1]C4CCCCC4)[NH+:2](CC4=CC=C(Cl)C=C4)[H:3])C=C3)=C(C)C=C2)O1|(1, 3);((3, 2), 2) | CC1=NN=C(C2=CC(C3=CC=C(C([O-])([NH2+]CC4=CC=C(Cl)C=C4)OC(=NC4CCCCC4)NC4CCCCC4)C=C3)=C(C)C=C2)O1 | CC1=NN=C(C2=CC(C3=CC=C(C([O-])(NCC4=CC=C(Cl)C=C4)OC(NC4CCCCC4)=[NH+]C4CCCCC4)C=C3)=C(C)C=C2)O1 | CC1=NN=C(C2=CC(C3=CC=C(C([O-])(OC(NC4CCCCC4)=[N:1]C4CCCCC4)[NH+:2](CC4=CC=C(Cl)C=C4)[H:3])C=C3)=C(C)C=C2)O1|(1, 3);((3, 2), 2) | CC1=NN=C(C2=CC(C3=CC=C(C([O-])([NH2+]CC4=CC=C(Cl)C=C4)OC(=NC4CCCCC4)NC4CCCCC4)C=C3)=C(C)C=C2)O1 | CC1=NN=C(C2=CC(C3=CC=C(C([O-])(NCC4=CC=C(Cl)C=C4)OC(NC4CCCCC4)=[NH+]C4CCCCC4)C=C3)=C(C)C=C2)O1 | CC1=NN=C(C2=CC(C3=CC=C(C(=O)NCC4=CC=C(Cl)C=C4)C=C3)=C(C)C=C2)O1.O=C(NC1CCCCC1)NC1CCCCC1 | O=C(NC1CCCCC1)NC1CCCCC1 | train | C(=NC1CCCCC1)=NC1CCCCC1.CC1=NN=C(C2=CC(C3=CC=C(C(=O)O)C=C3)=C(C)C=C2)O1.CC1=NN=C(C2=CC(C3=CC=C(C([O-])([NH2+]CC4=CC=C(Cl)C=C4)OC(=NC4CCCCC4)NC4CCCCC4)C=C3)=C(C)C=C2)O1.NCC1=CC=C(Cl)C=C1 |
CC1=NN=C(C2=CC(C3=CC=C([C:1](NCC4=CC=C(Cl)C=C4)([O-:2])[O:3]C(NC4CCCCC4)=[NH+]C4CCCCC4)C=C3)=C(C)C=C2)O1|(2, 1);((1, 3), 3) | 10,021 | 1 | rxn_10013 | mech_uspto_31k | 6 | 4 | true | CC1=NN=C(C2=CC(C3=CC=C([C:1](NCC4=CC=C(Cl)C=C4)([O-:2])[O:3]C(NC4CCCCC4)=[NH+]C4CCCCC4)C=C3)=C(C)C=C2)O1|(2, 1);((1, 3), 3) | CC1=NN=C(C2=CC(C3=CC=C(C([O-])(NCC4=CC=C(Cl)C=C4)OC(NC4CCCCC4)=[NH+]C4CCCCC4)C=C3)=C(C)C=C2)O1 | CC1=NN=C(C2=CC(C3=CC=C(C(=O)NCC4=CC=C(Cl)C=C4)C=C3)=C(C)C=C2)O1.[O-]C(NC1CCCCC1)=[NH+]C1CCCCC1 | CC1=NN=C(C2=CC(C3=CC=C([C:1](NCC4=CC=C(Cl)C=C4)([O-:2])[O:3]C(NC4CCCCC4)=[NH+]C4CCCCC4)C=C3)=C(C)C=C2)O1|(2, 1);((1, 3), 3) | CC1=NN=C(C2=CC(C3=CC=C(C([O-])(NCC4=CC=C(Cl)C=C4)OC(NC4CCCCC4)=[NH+]C4CCCCC4)C=C3)=C(C)C=C2)O1 | CC1=NN=C(C2=CC(C3=CC=C(C(=O)NCC4=CC=C(Cl)C=C4)C=C3)=C(C)C=C2)O1.[O-]C(NC1CCCCC1)=[NH+]C1CCCCC1 | CC1=NN=C(C2=CC(C3=CC=C(C(=O)NCC4=CC=C(Cl)C=C4)C=C3)=C(C)C=C2)O1.O=C(NC1CCCCC1)NC1CCCCC1 | O=C(NC1CCCCC1)NC1CCCCC1 | train | C(=NC1CCCCC1)=NC1CCCCC1.CC1=NN=C(C2=CC(C3=CC=C(C(=O)O)C=C3)=C(C)C=C2)O1.CC1=NN=C(C2=CC(C3=CC=C(C([O-])(NCC4=CC=C(Cl)C=C4)OC(NC4CCCCC4)=[NH+]C4CCCCC4)C=C3)=C(C)C=C2)O1.NCC1=CC=C(Cl)C=C1 |
C1CCC(N[C:1]([O-:2])=[NH+:3]C2CCCCC2)CC1.CC1=NN=C(C2=CC(C3=CC=C(C(=O)NCC4=CC=C(Cl)C=C4)C=C3)=C(C)C=C2)O1|(2, 1);((1, 3), 3) | 10,021 | 0 | rxn_10013 | mech_uspto_31k | 6 | 5 | true | C1CCC(N[C:1]([O-:2])=[NH+:3]C2CCCCC2)CC1.CC1=NN=C(C2=CC(C3=CC=C(C(=O)NCC4=CC=C(Cl)C=C4)C=C3)=C(C)C=C2)O1|(2, 1);((1, 3), 3) | CC1=NN=C(C2=CC(C3=CC=C(C(=O)NCC4=CC=C(Cl)C=C4)C=C3)=C(C)C=C2)O1.[O-]C(NC1CCCCC1)=[NH+]C1CCCCC1 | CC1=NN=C(C2=CC(C3=CC=C(C(=O)NCC4=CC=C(Cl)C=C4)C=C3)=C(C)C=C2)O1.O=C(NC1CCCCC1)NC1CCCCC1 | C1CCC(N[C:1]([O-:2])=[NH+:3]C2CCCCC2)CC1|(2, 1);((1, 3), 3) | [O-]C(NC1CCCCC1)=[NH+]C1CCCCC1 | O=C(NC1CCCCC1)NC1CCCCC1 | CC1=NN=C(C2=CC(C3=CC=C(C(=O)NCC4=CC=C(Cl)C=C4)C=C3)=C(C)C=C2)O1.O=C(NC1CCCCC1)NC1CCCCC1 | O=C(NC1CCCCC1)NC1CCCCC1 | train | C(=NC1CCCCC1)=NC1CCCCC1.CC1=NN=C(C2=CC(C3=CC=C(C(=O)NCC4=CC=C(Cl)C=C4)C=C3)=C(C)C=C2)O1.CC1=NN=C(C2=CC(C3=CC=C(C(=O)O)C=C3)=C(C)C=C2)O1.NCC1=CC=C(Cl)C=C1.[O-]C(NC1CCCCC1)=[NH+]C1CCCCC1 |
CC(C)(C)OC(NC1=CC(C#N)=CC(C(C)(C)C)=C1)=[O:1].[H+:2]|(1, 2) | 10,013 | 4 | rxn_10014 | mech_uspto_31k | 5 | 0 | true | CC(C)(C)OC(NC1=CC(C#N)=CC(C(C)(C)C)=C1)=[O:1].[H+:2]|(1, 2) | CC(C)(C)OC(=O)NC1=CC(C#N)=CC(C(C)(C)C)=C1.[H+] | CC(C)(C)OC(=[OH+])NC1=CC(C#N)=CC(C(C)(C)C)=C1 | CC(C)(C)OC(NC1=CC(C#N)=CC(C(C)(C)C)=C1)=[O:1].[H+:2]|(1, 2) | CC(C)(C)OC(=O)NC1=CC(C#N)=CC(C(C)(C)C)=C1.[H+] | CC(C)(C)OC(=[OH+])NC1=CC(C#N)=CC(C(C)(C)C)=C1 | C=C(C)C.CC(C)(C)C1=CC(N)=CC(C#N)=C1.O=C=O.[H+] | C=C(C)C.[H+] | train | CC(C)(C)OC(=O)NC1=CC(C#N)=CC(C(C)(C)C)=C1.[H+] |
CC(C)(C)C1=CC(N[C:1](=[OH+:2])[O:3][C:4](C)(C)C)=CC(C#N)=C1|((4, 3), 1);((1, 2), 2) | 10,013 | 3 | rxn_10014 | mech_uspto_31k | 5 | 1 | true | CC(C)(C)C1=CC(N[C:1](=[OH+:2])[O:3][C:4](C)(C)C)=CC(C#N)=C1|((4, 3), 1);((1, 2), 2) | CC(C)(C)OC(=[OH+])NC1=CC(C#N)=CC(C(C)(C)C)=C1 | CC(C)(C)C1=CC(NC(=O)O)=CC(C#N)=C1.C[C+](C)C | CC(C)(C)C1=CC(N[C:1](=[OH+:2])[O:3][C:4](C)(C)C)=CC(C#N)=C1|((4, 3), 1);((1, 2), 2) | CC(C)(C)OC(=[OH+])NC1=CC(C#N)=CC(C(C)(C)C)=C1 | CC(C)(C)C1=CC(NC(=O)O)=CC(C#N)=C1.C[C+](C)C | C=C(C)C.CC(C)(C)C1=CC(N)=CC(C#N)=C1.O=C=O.[H+] | C=C(C)C.[H+] | train | CC(C)(C)OC(=O)NC1=CC(C#N)=CC(C(C)(C)C)=C1.CC(C)(C)OC(=[OH+])NC1=CC(C#N)=CC(C(C)(C)C)=C1.[H+] |
CC(C)(C)C1=CC([NH:1]C(=O)[O:2][H:3])=CC(C#N)=C1.C[C+](C)C|(1, 3);((3, 2), 2) | 10,013 | 2 | rxn_10014 | mech_uspto_31k | 5 | 2 | true | CC(C)(C)C1=CC([NH:1]C(=O)[O:2][H:3])=CC(C#N)=C1.C[C+](C)C|(1, 3);((3, 2), 2) | CC(C)(C)C1=CC(NC(=O)O)=CC(C#N)=C1.C[C+](C)C | CC(C)(C)C1=CC([NH2+]C(=O)[O-])=CC(C#N)=C1.C[C+](C)C | CC(C)(C)C1=CC([NH:1]C(=O)[O:2][H:3])=CC(C#N)=C1|(1, 3);((3, 2), 2) | CC(C)(C)C1=CC(NC(=O)O)=CC(C#N)=C1 | CC(C)(C)C1=CC([NH2+]C(=O)[O-])=CC(C#N)=C1 | C=C(C)C.CC(C)(C)C1=CC(N)=CC(C#N)=C1.O=C=O.[H+] | C=C(C)C.[H+] | train | CC(C)(C)C1=CC(NC(=O)O)=CC(C#N)=C1.CC(C)(C)OC(=O)NC1=CC(C#N)=CC(C(C)(C)C)=C1.C[C+](C)C.[H+] |
CC(C)(C)C1=CC([NH2+:1][C:2](=O)[O-:3])=CC(C#N)=C1.C[C+](C)C|(3, 2);((2, 1), 1) | 10,013 | 1 | rxn_10014 | mech_uspto_31k | 5 | 3 | true | CC(C)(C)C1=CC([NH2+:1][C:2](=O)[O-:3])=CC(C#N)=C1.C[C+](C)C|(3, 2);((2, 1), 1) | CC(C)(C)C1=CC([NH2+]C(=O)[O-])=CC(C#N)=C1.C[C+](C)C | CC(C)(C)C1=CC(N)=CC(C#N)=C1.C[C+](C)C.O=C=O | CC(C)(C)C1=CC([NH2+:1][C:2](=O)[O-:3])=CC(C#N)=C1|(3, 2);((2, 1), 1) | CC(C)(C)C1=CC([NH2+]C(=O)[O-])=CC(C#N)=C1 | CC(C)(C)C1=CC(N)=CC(C#N)=C1.O=C=O | C=C(C)C.CC(C)(C)C1=CC(N)=CC(C#N)=C1.O=C=O.[H+] | C=C(C)C.[H+] | train | CC(C)(C)C1=CC([NH2+]C(=O)[O-])=CC(C#N)=C1.CC(C)(C)OC(=O)NC1=CC(C#N)=CC(C(C)(C)C)=C1.C[C+](C)C.[H+] |
CC(C)(C)C1=CC(N)=CC(C#N)=C1.C[C+:1](C)[CH2:2][H:3].O=C=O|((3, 2), 1) | 10,013 | 0 | rxn_10014 | mech_uspto_31k | 5 | 4 | true | CC(C)(C)C1=CC(N)=CC(C#N)=C1.C[C+:1](C)[CH2:2][H:3].O=C=O|((3, 2), 1) | CC(C)(C)C1=CC(N)=CC(C#N)=C1.C[C+](C)C.O=C=O | C=C(C)C.CC(C)(C)C1=CC(N)=CC(C#N)=C1.O=C=O.[H+] | C[C+:1](C)[CH2:2][H:3]|((3, 2), 1) | C[C+](C)C | C=C(C)C.[H+] | C=C(C)C.CC(C)(C)C1=CC(N)=CC(C#N)=C1.O=C=O.[H+] | C=C(C)C.[H+] | train | CC(C)(C)C1=CC(N)=CC(C#N)=C1.CC(C)(C)OC(=O)NC1=CC(C#N)=CC(C(C)(C)C)=C1.C[C+](C)C.O=C=O.[H+] |
C(=NC1CCCCC1)=[N:1]C1CCCCC1.CN(C)C1=CC=C(C(=O)[O:2][H:3])C2=C1C=CC=C2.COC1=CC=C(C2=NN(C3CCNCC3)C(=O)C2(C)C)C=C1OC|(1, 3);((3, 2), 2) | 10,050 | 5 | rxn_10015 | mech_uspto_31k | 6 | 0 | true | C(=NC1CCCCC1)=[N:1]C1CCCCC1.CN(C)C1=CC=C(C(=O)[O:2][H:3])C2=C1C=CC=C2.COC1=CC=C(C2=NN(C3CCNCC3)C(=O)C2(C)C)C=C1OC|(1, 3);((3, 2), 2) | C(=NC1CCCCC1)=NC1CCCCC1.CN(C)C1=CC=C(C(=O)O)C2=C1C=CC=C2.COC1=CC=C(C2=NN(C3CCNCC3)C(=O)C2(C)C)C=C1OC | C(=NC1CCCCC1)=[NH+]C1CCCCC1.CN(C)C1=CC=C(C(=O)[O-])C2=C1C=CC=C2.COC1=CC=C(C2=NN(C3CCNCC3)C(=O)C2(C)C)C=C1OC | C(=NC1CCCCC1)=[N:1]C1CCCCC1.CN(C)C1=CC=C(C(=O)[O:2][H:3])C2=C1C=CC=C2|(1, 3);((3, 2), 2) | C(=NC1CCCCC1)=NC1CCCCC1.CN(C)C1=CC=C(C(=O)O)C2=C1C=CC=C2 | C(=NC1CCCCC1)=[NH+]C1CCCCC1.CN(C)C1=CC=C(C(=O)[O-])C2=C1C=CC=C2 | COC1=CC=C(C2=NN(C3CCN(C(=O)C4=CC=C(N(C)C)C5=C4C=CC=C5)CC3)C(=O)C2(C)C)C=C1OC.O=C(NC1CCCCC1)NC1CCCCC1 | O=C(NC1CCCCC1)NC1CCCCC1 | train | C(=NC1CCCCC1)=NC1CCCCC1.CN(C)C1=CC=C(C(=O)O)C2=C1C=CC=C2.COC1=CC=C(C2=NN(C3CCNCC3)C(=O)C2(C)C)C=C1OC |
C1CCC(N=[C:1]=[NH+:2]C2CCCCC2)CC1.CN(C)C1=CC=C(C(=O)[O-:3])C2=C1C=CC=C2.COC1=CC=C(C2=NN(C3CCNCC3)C(=O)C2(C)C)C=C1OC|(3, 1);((1, 2), 2) | 10,050 | 4 | rxn_10015 | mech_uspto_31k | 6 | 1 | true | C1CCC(N=[C:1]=[NH+:2]C2CCCCC2)CC1.CN(C)C1=CC=C(C(=O)[O-:3])C2=C1C=CC=C2.COC1=CC=C(C2=NN(C3CCNCC3)C(=O)C2(C)C)C=C1OC|(3, 1);((1, 2), 2) | C(=NC1CCCCC1)=[NH+]C1CCCCC1.CN(C)C1=CC=C(C(=O)[O-])C2=C1C=CC=C2.COC1=CC=C(C2=NN(C3CCNCC3)C(=O)C2(C)C)C=C1OC | CN(C)C1=CC=C(C(=O)OC(=NC2CCCCC2)NC2CCCCC2)C2=C1C=CC=C2.COC1=CC=C(C2=NN(C3CCNCC3)C(=O)C2(C)C)C=C1OC | C1CCC(N=[C:1]=[NH+:2]C2CCCCC2)CC1.CN(C)C1=CC=C(C(=O)[O-:3])C2=C1C=CC=C2|(3, 1);((1, 2), 2) | C(=NC1CCCCC1)=[NH+]C1CCCCC1.CN(C)C1=CC=C(C(=O)[O-])C2=C1C=CC=C2 | CN(C)C1=CC=C(C(=O)OC(=NC2CCCCC2)NC2CCCCC2)C2=C1C=CC=C2 | COC1=CC=C(C2=NN(C3CCN(C(=O)C4=CC=C(N(C)C)C5=C4C=CC=C5)CC3)C(=O)C2(C)C)C=C1OC.O=C(NC1CCCCC1)NC1CCCCC1 | O=C(NC1CCCCC1)NC1CCCCC1 | train | C(=NC1CCCCC1)=NC1CCCCC1.C(=NC1CCCCC1)=[NH+]C1CCCCC1.CN(C)C1=CC=C(C(=O)O)C2=C1C=CC=C2.CN(C)C1=CC=C(C(=O)[O-])C2=C1C=CC=C2.COC1=CC=C(C2=NN(C3CCNCC3)C(=O)C2(C)C)C=C1OC |
CN(C)C1=CC=C([C:1](OC(=NC2CCCCC2)NC2CCCCC2)=[O:2])C2=C1C=CC=C2.COC1=CC=C(C2=NN(C3CC[NH:3]CC3)C(=O)C2(C)C)C=C1OC|(3, 1);((1, 2), 2) | 10,050 | 3 | rxn_10015 | mech_uspto_31k | 6 | 2 | true | CN(C)C1=CC=C([C:1](OC(=NC2CCCCC2)NC2CCCCC2)=[O:2])C2=C1C=CC=C2.COC1=CC=C(C2=NN(C3CC[NH:3]CC3)C(=O)C2(C)C)C=C1OC|(3, 1);((1, 2), 2) | CN(C)C1=CC=C(C(=O)OC(=NC2CCCCC2)NC2CCCCC2)C2=C1C=CC=C2.COC1=CC=C(C2=NN(C3CCNCC3)C(=O)C2(C)C)C=C1OC | COC1=CC=C(C2=NN(C3CC[NH+](C([O-])(OC(=NC4CCCCC4)NC4CCCCC4)C4=CC=C(N(C)C)C5=C4C=CC=C5)CC3)C(=O)C2(C)C)C=C1OC | CN(C)C1=CC=C([C:1](OC(=NC2CCCCC2)NC2CCCCC2)=[O:2])C2=C1C=CC=C2.COC1=CC=C(C2=NN(C3CC[NH:3]CC3)C(=O)C2(C)C)C=C1OC|(3, 1);((1, 2), 2) | CN(C)C1=CC=C(C(=O)OC(=NC2CCCCC2)NC2CCCCC2)C2=C1C=CC=C2.COC1=CC=C(C2=NN(C3CCNCC3)C(=O)C2(C)C)C=C1OC | COC1=CC=C(C2=NN(C3CC[NH+](C([O-])(OC(=NC4CCCCC4)NC4CCCCC4)C4=CC=C(N(C)C)C5=C4C=CC=C5)CC3)C(=O)C2(C)C)C=C1OC | COC1=CC=C(C2=NN(C3CCN(C(=O)C4=CC=C(N(C)C)C5=C4C=CC=C5)CC3)C(=O)C2(C)C)C=C1OC.O=C(NC1CCCCC1)NC1CCCCC1 | O=C(NC1CCCCC1)NC1CCCCC1 | train | C(=NC1CCCCC1)=NC1CCCCC1.CN(C)C1=CC=C(C(=O)O)C2=C1C=CC=C2.CN(C)C1=CC=C(C(=O)OC(=NC2CCCCC2)NC2CCCCC2)C2=C1C=CC=C2.COC1=CC=C(C2=NN(C3CCNCC3)C(=O)C2(C)C)C=C1OC |
COC1=CC=C(C2=NN(C3CC[N+:1](C([O-])(OC(NC4CCCCC4)=[N:2]C4CCCCC4)C4=CC=C(N(C)C)C5=C4C=CC=C5)([H:3])CC3)C(=O)C2(C)C)C=C1OC|(2, 3);((3, 1), 1) | 10,050 | 2 | rxn_10015 | mech_uspto_31k | 6 | 3 | true | COC1=CC=C(C2=NN(C3CC[N+:1](C([O-])(OC(NC4CCCCC4)=[N:2]C4CCCCC4)C4=CC=C(N(C)C)C5=C4C=CC=C5)([H:3])CC3)C(=O)C2(C)C)C=C1OC|(2, 3);((3, 1), 1) | COC1=CC=C(C2=NN(C3CC[NH+](C([O-])(OC(=NC4CCCCC4)NC4CCCCC4)C4=CC=C(N(C)C)C5=C4C=CC=C5)CC3)C(=O)C2(C)C)C=C1OC | COC1=CC=C(C2=NN(C3CCN(C([O-])(OC(NC4CCCCC4)=[NH+]C4CCCCC4)C4=CC=C(N(C)C)C5=C4C=CC=C5)CC3)C(=O)C2(C)C)C=C1OC | COC1=CC=C(C2=NN(C3CC[N+:1](C([O-])(OC(NC4CCCCC4)=[N:2]C4CCCCC4)C4=CC=C(N(C)C)C5=C4C=CC=C5)([H:3])CC3)C(=O)C2(C)C)C=C1OC|(2, 3);((3, 1), 1) | COC1=CC=C(C2=NN(C3CC[NH+](C([O-])(OC(=NC4CCCCC4)NC4CCCCC4)C4=CC=C(N(C)C)C5=C4C=CC=C5)CC3)C(=O)C2(C)C)C=C1OC | COC1=CC=C(C2=NN(C3CCN(C([O-])(OC(NC4CCCCC4)=[NH+]C4CCCCC4)C4=CC=C(N(C)C)C5=C4C=CC=C5)CC3)C(=O)C2(C)C)C=C1OC | COC1=CC=C(C2=NN(C3CCN(C(=O)C4=CC=C(N(C)C)C5=C4C=CC=C5)CC3)C(=O)C2(C)C)C=C1OC.O=C(NC1CCCCC1)NC1CCCCC1 | O=C(NC1CCCCC1)NC1CCCCC1 | train | C(=NC1CCCCC1)=NC1CCCCC1.CN(C)C1=CC=C(C(=O)O)C2=C1C=CC=C2.COC1=CC=C(C2=NN(C3CCNCC3)C(=O)C2(C)C)C=C1OC.COC1=CC=C(C2=NN(C3CC[NH+](C([O-])(OC(=NC4CCCCC4)NC4CCCCC4)C4=CC=C(N(C)C)C5=C4C=CC=C5)CC3)C(=O)C2(C)C)C=C1OC |
COC1=CC=C(C2=NN(C3CCN([C:1](C4=CC=C(N(C)C)C5=C4C=CC=C5)([O-:2])[O:3]C(NC4CCCCC4)=[NH+]C4CCCCC4)CC3)C(=O)C2(C)C)C=C1OC|(2, 1);((1, 3), 3) | 10,050 | 1 | rxn_10015 | mech_uspto_31k | 6 | 4 | true | COC1=CC=C(C2=NN(C3CCN([C:1](C4=CC=C(N(C)C)C5=C4C=CC=C5)([O-:2])[O:3]C(NC4CCCCC4)=[NH+]C4CCCCC4)CC3)C(=O)C2(C)C)C=C1OC|(2, 1);((1, 3), 3) | COC1=CC=C(C2=NN(C3CCN(C([O-])(OC(NC4CCCCC4)=[NH+]C4CCCCC4)C4=CC=C(N(C)C)C5=C4C=CC=C5)CC3)C(=O)C2(C)C)C=C1OC | COC1=CC=C(C2=NN(C3CCN(C(=O)C4=CC=C(N(C)C)C5=C4C=CC=C5)CC3)C(=O)C2(C)C)C=C1OC.[O-]C(NC1CCCCC1)=[NH+]C1CCCCC1 | COC1=CC=C(C2=NN(C3CCN([C:1](C4=CC=C(N(C)C)C5=C4C=CC=C5)([O-:2])[O:3]C(NC4CCCCC4)=[NH+]C4CCCCC4)CC3)C(=O)C2(C)C)C=C1OC|(2, 1);((1, 3), 3) | COC1=CC=C(C2=NN(C3CCN(C([O-])(OC(NC4CCCCC4)=[NH+]C4CCCCC4)C4=CC=C(N(C)C)C5=C4C=CC=C5)CC3)C(=O)C2(C)C)C=C1OC | COC1=CC=C(C2=NN(C3CCN(C(=O)C4=CC=C(N(C)C)C5=C4C=CC=C5)CC3)C(=O)C2(C)C)C=C1OC.[O-]C(NC1CCCCC1)=[NH+]C1CCCCC1 | COC1=CC=C(C2=NN(C3CCN(C(=O)C4=CC=C(N(C)C)C5=C4C=CC=C5)CC3)C(=O)C2(C)C)C=C1OC.O=C(NC1CCCCC1)NC1CCCCC1 | O=C(NC1CCCCC1)NC1CCCCC1 | train | C(=NC1CCCCC1)=NC1CCCCC1.CN(C)C1=CC=C(C(=O)O)C2=C1C=CC=C2.COC1=CC=C(C2=NN(C3CCN(C([O-])(OC(NC4CCCCC4)=[NH+]C4CCCCC4)C4=CC=C(N(C)C)C5=C4C=CC=C5)CC3)C(=O)C2(C)C)C=C1OC.COC1=CC=C(C2=NN(C3CCNCC3)C(=O)C2(C)C)C=C1OC |
C1CCC(N[C:1]([O-:2])=[NH+:3]C2CCCCC2)CC1.COC1=CC=C(C2=NN(C3CCN(C(=O)C4=CC=C(N(C)C)C5=C4C=CC=C5)CC3)C(=O)C2(C)C)C=C1OC|(2, 1);((1, 3), 3) | 10,050 | 0 | rxn_10015 | mech_uspto_31k | 6 | 5 | true | C1CCC(N[C:1]([O-:2])=[NH+:3]C2CCCCC2)CC1.COC1=CC=C(C2=NN(C3CCN(C(=O)C4=CC=C(N(C)C)C5=C4C=CC=C5)CC3)C(=O)C2(C)C)C=C1OC|(2, 1);((1, 3), 3) | COC1=CC=C(C2=NN(C3CCN(C(=O)C4=CC=C(N(C)C)C5=C4C=CC=C5)CC3)C(=O)C2(C)C)C=C1OC.[O-]C(NC1CCCCC1)=[NH+]C1CCCCC1 | COC1=CC=C(C2=NN(C3CCN(C(=O)C4=CC=C(N(C)C)C5=C4C=CC=C5)CC3)C(=O)C2(C)C)C=C1OC.O=C(NC1CCCCC1)NC1CCCCC1 | C1CCC(N[C:1]([O-:2])=[NH+:3]C2CCCCC2)CC1|(2, 1);((1, 3), 3) | [O-]C(NC1CCCCC1)=[NH+]C1CCCCC1 | O=C(NC1CCCCC1)NC1CCCCC1 | COC1=CC=C(C2=NN(C3CCN(C(=O)C4=CC=C(N(C)C)C5=C4C=CC=C5)CC3)C(=O)C2(C)C)C=C1OC.O=C(NC1CCCCC1)NC1CCCCC1 | O=C(NC1CCCCC1)NC1CCCCC1 | train | C(=NC1CCCCC1)=NC1CCCCC1.CN(C)C1=CC=C(C(=O)O)C2=C1C=CC=C2.COC1=CC=C(C2=NN(C3CCN(C(=O)C4=CC=C(N(C)C)C5=C4C=CC=C5)CC3)C(=O)C2(C)C)C=C1OC.COC1=CC=C(C2=NN(C3CCNCC3)C(=O)C2(C)C)C=C1OC.[O-]C(NC1CCCCC1)=[NH+]C1CCCCC1 |
CC(C)C(=O)NC1=CC=CC(C2CCN(CC[C@@H](C3=CC=CC=C3)[NH2:1])CC2)=C1.CC1=CC=CC=C1N=[C:2]=[S:3]|(1, 2);((2, 3), 3) | 10,029 | 3 | rxn_10017 | mech_uspto_31k | 4 | 0 | true | CC(C)C(=O)NC1=CC=CC(C2CCN(CC[C@@H](C3=CC=CC=C3)[NH2:1])CC2)=C1.CC1=CC=CC=C1N=[C:2]=[S:3]|(1, 2);((2, 3), 3) | CC(C)C(=O)NC1=CC=CC(C2CCN(CCC(N)C3=CC=CC=C3)CC2)=C1.CC1=CC=CC=C1N=C=S | CC1=CC=CC=C1N=C([S-])[NH2+]C(CCN1CCC(C2=CC(NC(=O)C(C)C)=CC=C2)CC1)C1=CC=CC=C1 | CC(C)C(=O)NC1=CC=CC(C2CCN(CC[C@@H](C3=CC=CC=C3)[NH2:1])CC2)=C1.CC1=CC=CC=C1N=[C:2]=[S:3]|(1, 2);((2, 3), 3) | CC(C)C(=O)NC1=CC=CC(C2CCN(CCC(N)C3=CC=CC=C3)CC2)=C1.CC1=CC=CC=C1N=C=S | CC1=CC=CC=C1N=C([S-])[NH2+]C(CCN1CCC(C2=CC(NC(=O)C(C)C)=CC=C2)CC1)C1=CC=CC=C1 | CC1=C(NC(=S)NC(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)C=CC=C1 | CC1=C(NC(=S)NC(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)C=CC=C1 | train | CC(C)C(=O)NC1=CC=CC(C2CCN(CCC(N)C3=CC=CC=C3)CC2)=C1.CC1=CC=CC=C1N=C=S |
CC1=C(N=C([NH+:1](C(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)[H:2])[S-:3])C=CC=C1|(3, 2);((2, 1), 1) | 10,029 | 2 | rxn_10017 | mech_uspto_31k | 4 | 1 | true | CC1=C(N=C([NH+:1](C(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)[H:2])[S-:3])C=CC=C1|(3, 2);((2, 1), 1) | CC1=C(N=C([S-])[NH2+]C(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)C=CC=C1 | CC1=C(N=C(S)NC(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)C=CC=C1 | CC1=C(N=C([NH+:1](C(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)[H:2])[S-:3])C=CC=C1|(3, 2);((2, 1), 1) | CC1=C(N=C([S-])[NH2+]C(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)C=CC=C1 | CC1=C(N=C(S)NC(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)C=CC=C1 | CC1=C(NC(=S)NC(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)C=CC=C1 | CC1=C(NC(=S)NC(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)C=CC=C1 | train | CC(C)C(=O)NC1=CC=CC(C2CCN(CCC(N)C3=CC=CC=C3)CC2)=C1.CC1=C(N=C([S-])[NH2+]C(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)C=CC=C1.CC1=CC=CC=C1N=C=S |
CC1=C([N:1]=[C:2](NC(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)[SH:3])C=CC=C1|(3, 2);((2, 1), 1) | 10,029 | 1 | rxn_10017 | mech_uspto_31k | 4 | 2 | true | CC1=C([N:1]=[C:2](NC(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)[SH:3])C=CC=C1|(3, 2);((2, 1), 1) | CC1=C(N=C(S)NC(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)C=CC=C1 | CC1=C([N-]C(=[SH+])NC(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)C=CC=C1 | CC1=C([N:1]=[C:2](NC(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)[SH:3])C=CC=C1|(3, 2);((2, 1), 1) | CC1=C(N=C(S)NC(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)C=CC=C1 | CC1=C([N-]C(=[SH+])NC(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)C=CC=C1 | CC1=C(NC(=S)NC(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)C=CC=C1 | CC1=C(NC(=S)NC(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)C=CC=C1 | train | CC(C)C(=O)NC1=CC=CC(C2CCN(CCC(N)C3=CC=CC=C3)CC2)=C1.CC1=C(N=C(S)NC(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)C=CC=C1.CC1=CC=CC=C1N=C=S |
CC1=C([N-:1]C(NC(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)=[S+:2][H:3])C=CC=C1|(1, 3);((3, 2), 2) | 10,029 | 0 | rxn_10017 | mech_uspto_31k | 4 | 3 | true | CC1=C([N-:1]C(NC(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)=[S+:2][H:3])C=CC=C1|(1, 3);((3, 2), 2) | CC1=C([N-]C(=[SH+])NC(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)C=CC=C1 | CC1=C(NC(=S)NC(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)C=CC=C1 | CC1=C([N-:1]C(NC(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)=[S+:2][H:3])C=CC=C1|(1, 3);((3, 2), 2) | CC1=C([N-]C(=[SH+])NC(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)C=CC=C1 | CC1=C(NC(=S)NC(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)C=CC=C1 | CC1=C(NC(=S)NC(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)C=CC=C1 | CC1=C(NC(=S)NC(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)C=CC=C1 | train | CC(C)C(=O)NC1=CC=CC(C2CCN(CCC(N)C3=CC=CC=C3)CC2)=C1.CC1=C([N-]C(=[SH+])NC(CCN2CCC(C3=CC(NC(=O)C(C)C)=CC=C3)CC2)C2=CC=CC=C2)C=CC=C1.CC1=CC=CC=C1N=C=S |
CCN(CC)CC.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.C[S:1](C)=[O:2].O=C(Cl)[C:3](Cl)=[O:4]|((1, 2), 3);((3, 4), 4) | 10,025 | 10 | rxn_10018 | mech_uspto_31k | 11 | 0 | true | CCN(CC)CC.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.C[S:1](C)=[O:2].O=C(Cl)[C:3](Cl)=[O:4]|((1, 2), 3);((3, 4), 4) | CCN(CC)CC.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.CS(C)=O.O=C(Cl)C(=O)Cl | CCN(CC)CC.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.C[S+](C)OC([O-])(Cl)C(=O)Cl | C[S:1](C)=[O:2].O=C(Cl)[C:3](Cl)=[O:4]|((1, 2), 3);((3, 4), 4) | CS(C)=O.O=C(Cl)C(=O)Cl | C[S+](C)OC([O-])(Cl)C(=O)Cl | CCN(CC)CC.COC1=CC2=C(C=C1)N(CCCl)C(C=O)=C2.CSC.Cl.Cl.O=C=O.[C]=O | COC1=CC2=C(C=C1)N(CCCl)C(C=O)=C2.CSC | train | CCN(CC)CC.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.CS(C)=O.O=C(Cl)C(=O)Cl |
CCN(CC)CC.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.C[S+](C)O[C:1](C(=O)Cl)([O-:2])[Cl:3]|(2, 1);((1, 3), 3) | 10,025 | 9 | rxn_10018 | mech_uspto_31k | 11 | 1 | true | CCN(CC)CC.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.C[S+](C)O[C:1](C(=O)Cl)([O-:2])[Cl:3]|(2, 1);((1, 3), 3) | CCN(CC)CC.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.C[S+](C)OC([O-])(Cl)C(=O)Cl | CCN(CC)CC.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.C[S+](C)OC(=O)C(=O)Cl.[Cl-] | C[S+](C)O[C:1](C(=O)Cl)([O-:2])[Cl:3]|(2, 1);((1, 3), 3) | C[S+](C)OC([O-])(Cl)C(=O)Cl | C[S+](C)OC(=O)C(=O)Cl.[Cl-] | CCN(CC)CC.COC1=CC2=C(C=C1)N(CCCl)C(C=O)=C2.CSC.Cl.Cl.O=C=O.[C]=O | COC1=CC2=C(C=C1)N(CCCl)C(C=O)=C2.CSC | train | CCN(CC)CC.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.CS(C)=O.C[S+](C)OC([O-])(Cl)C(=O)Cl.O=C(Cl)C(=O)Cl |
CCN(CC)CC.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.C[S+:1](C)OC(=O)C(=O)Cl.[Cl-:2]|(2, 1) | 10,025 | 8 | rxn_10018 | mech_uspto_31k | 11 | 2 | true | CCN(CC)CC.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.C[S+:1](C)OC(=O)C(=O)Cl.[Cl-:2]|(2, 1) | CCN(CC)CC.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.C[S+](C)OC(=O)C(=O)Cl.[Cl-] | CCN(CC)CC.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.CS(C)(Cl)OC(=O)C(=O)Cl | C[S+:1](C)OC(=O)C(=O)Cl.[Cl-:2]|(2, 1) | C[S+](C)OC(=O)C(=O)Cl.[Cl-] | CS(C)(Cl)OC(=O)C(=O)Cl | CCN(CC)CC.COC1=CC2=C(C=C1)N(CCCl)C(C=O)=C2.CSC.Cl.Cl.O=C=O.[C]=O | COC1=CC2=C(C=C1)N(CCCl)C(C=O)=C2.CSC | train | CCN(CC)CC.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.CS(C)=O.C[S+](C)OC(=O)C(=O)Cl.O=C(Cl)C(=O)Cl.[Cl-] |
CCN(CC)CC.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.C[S:1](C)(Cl)[O:2][C:3](=O)[C:4](=O)Cl|((1, 2), 3);((3, 4), 4) | 10,025 | 7 | rxn_10018 | mech_uspto_31k | 11 | 3 | true | CCN(CC)CC.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.C[S:1](C)(Cl)[O:2][C:3](=O)[C:4](=O)Cl|((1, 2), 3);((3, 4), 4) | CCN(CC)CC.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.CS(C)(Cl)OC(=O)C(=O)Cl | CCN(CC)CC.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.C[S+](C)Cl.O=C=O.O=[C-]Cl | C[S:1](C)(Cl)[O:2][C:3](=O)[C:4](=O)Cl|((1, 2), 3);((3, 4), 4) | CS(C)(Cl)OC(=O)C(=O)Cl | C[S+](C)Cl.O=C=O.O=[C-]Cl | CCN(CC)CC.COC1=CC2=C(C=C1)N(CCCl)C(C=O)=C2.CSC.Cl.Cl.O=C=O.[C]=O | COC1=CC2=C(C=C1)N(CCCl)C(C=O)=C2.CSC | train | CCN(CC)CC.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.CS(C)(Cl)OC(=O)C(=O)Cl.CS(C)=O.O=C(Cl)C(=O)Cl |
CCN(CC)CC.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.C[S+](C)Cl.O=C=O.O=[C-:1][Cl:2]|((1, 2), 2) | 10,025 | 6 | rxn_10018 | mech_uspto_31k | 11 | 4 | true | CCN(CC)CC.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.C[S+](C)Cl.O=C=O.O=[C-:1][Cl:2]|((1, 2), 2) | CCN(CC)CC.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.C[S+](C)Cl.O=C=O.O=[C-]Cl | CCN(CC)CC.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.C[S+](C)Cl.O=C=O.[C]=O.[Cl-] | O=[C-:1][Cl:2]|((1, 2), 2) | O=[C-]Cl | [C]=O.[Cl-] | CCN(CC)CC.COC1=CC2=C(C=C1)N(CCCl)C(C=O)=C2.CSC.Cl.Cl.O=C=O.[C]=O | COC1=CC2=C(C=C1)N(CCCl)C(C=O)=C2.CSC | train | CCN(CC)CC.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.CS(C)=O.C[S+](C)Cl.O=C(Cl)C(=O)Cl.O=C=O.O=[C-]Cl |
CCN(CC)CC.COC1=CC=C2C(=C1)C=C(C[OH:1])N2CCCl.C[S+:2](C)Cl.O=C=O.[C]=O.[Cl-]|(1, 2) | 10,025 | 5 | rxn_10018 | mech_uspto_31k | 11 | 5 | true | CCN(CC)CC.COC1=CC=C2C(=C1)C=C(C[OH:1])N2CCCl.C[S+:2](C)Cl.O=C=O.[C]=O.[Cl-]|(1, 2) | CCN(CC)CC.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.C[S+](C)Cl.O=C=O.[C]=O.[Cl-] | CCN(CC)CC.COC1=CC=C2C(=C1)C=C(C[OH+]S(C)(C)Cl)N2CCCl.O=C=O.[C]=O.[Cl-] | COC1=CC=C2C(=C1)C=C(C[OH:1])N2CCCl.C[S+:2](C)Cl|(1, 2) | COC1=CC=C2C(=C1)C=C(CO)N2CCCl.C[S+](C)Cl | COC1=CC=C2C(=C1)C=C(C[OH+]S(C)(C)Cl)N2CCCl | CCN(CC)CC.COC1=CC2=C(C=C1)N(CCCl)C(C=O)=C2.CSC.Cl.Cl.O=C=O.[C]=O | COC1=CC2=C(C=C1)N(CCCl)C(C=O)=C2.CSC | train | CCN(CC)CC.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.CS(C)=O.C[S+](C)Cl.O=C(Cl)C(=O)Cl.O=C=O.[C]=O.[Cl-] |
CCN(CC)CC.COC1=CC=C2C(=C1)C=C(C[OH+][S:1](C)(C)[Cl:2])N2CCCl.O=C=O.[C]=O.[Cl-]|((1, 2), 2) | 10,025 | 4 | rxn_10018 | mech_uspto_31k | 11 | 6 | true | CCN(CC)CC.COC1=CC=C2C(=C1)C=C(C[OH+][S:1](C)(C)[Cl:2])N2CCCl.O=C=O.[C]=O.[Cl-]|((1, 2), 2) | CCN(CC)CC.COC1=CC=C2C(=C1)C=C(C[OH+]S(C)(C)Cl)N2CCCl.O=C=O.[C]=O.[Cl-] | CCN(CC)CC.COC1=CC=C2C(=C1)C=C(C[OH+][S+](C)C)N2CCCl.O=C=O.[C]=O.[Cl-].[Cl-] | COC1=CC=C2C(=C1)C=C(C[OH+][S:1](C)(C)[Cl:2])N2CCCl|((1, 2), 2) | COC1=CC=C2C(=C1)C=C(C[OH+]S(C)(C)Cl)N2CCCl | COC1=CC=C2C(=C1)C=C(C[OH+][S+](C)C)N2CCCl.[Cl-] | CCN(CC)CC.COC1=CC2=C(C=C1)N(CCCl)C(C=O)=C2.CSC.Cl.Cl.O=C=O.[C]=O | COC1=CC2=C(C=C1)N(CCCl)C(C=O)=C2.CSC | train | CCN(CC)CC.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.COC1=CC=C2C(=C1)C=C(C[OH+]S(C)(C)Cl)N2CCCl.CS(C)=O.O=C(Cl)C(=O)Cl.O=C=O.[C]=O.[Cl-] |
CCN(CC)CC.COC1=CC2=C(C=C1)N(CCCl)C(C[O+:1]([S+](C)C)[H:2])=C2.O=C=O.[C]=O.[Cl-:3].[Cl-]|(3, 2);((2, 1), 1) | 10,025 | 3 | rxn_10018 | mech_uspto_31k | 11 | 7 | true | CCN(CC)CC.COC1=CC2=C(C=C1)N(CCCl)C(C[O+:1]([S+](C)C)[H:2])=C2.O=C=O.[C]=O.[Cl-:3].[Cl-]|(3, 2);((2, 1), 1) | CCN(CC)CC.COC1=CC2=C(C=C1)N(CCCl)C(C[OH+][S+](C)C)=C2.O=C=O.[C]=O.[Cl-].[Cl-] | CCN(CC)CC.COC1=CC2=C(C=C1)N(CCCl)C(CO[S+](C)C)=C2.Cl.O=C=O.[C]=O.[Cl-] | COC1=CC2=C(C=C1)N(CCCl)C(C[O+:1]([S+](C)C)[H:2])=C2.[Cl-:3]|(3, 2);((2, 1), 1) | COC1=CC2=C(C=C1)N(CCCl)C(C[OH+][S+](C)C)=C2.[Cl-] | COC1=CC2=C(C=C1)N(CCCl)C(CO[S+](C)C)=C2.Cl | CCN(CC)CC.COC1=CC2=C(C=C1)N(CCCl)C(C=O)=C2.CSC.Cl.Cl.O=C=O.[C]=O | COC1=CC2=C(C=C1)N(CCCl)C(C=O)=C2.CSC | train | CCN(CC)CC.COC1=CC2=C(C=C1)N(CCCl)C(C[OH+][S+](C)C)=C2.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.CS(C)=O.O=C(Cl)C(=O)Cl.O=C=O.[C]=O.[Cl-] |
CC[N:1](CC)CC.COC1=CC2=C(C=C1)N(CCCl)C(CO[S+](C)[CH2:2][H:3])=C2.Cl.O=C=O.[C]=O.[Cl-]|(1, 3);((3, 2), 2) | 10,025 | 2 | rxn_10018 | mech_uspto_31k | 11 | 8 | true | CC[N:1](CC)CC.COC1=CC2=C(C=C1)N(CCCl)C(CO[S+](C)[CH2:2][H:3])=C2.Cl.O=C=O.[C]=O.[Cl-]|(1, 3);((3, 2), 2) | CCN(CC)CC.COC1=CC2=C(C=C1)N(CCCl)C(CO[S+](C)C)=C2.Cl.O=C=O.[C]=O.[Cl-] | CC[NH+](CC)CC.Cl.O=C=O.[CH2-][S+](C)OCC1=CC2=C(C=CC(OC)=C2)N1CCCl.[C]=O.[Cl-] | CC[N:1](CC)CC.COC1=CC2=C(C=C1)N(CCCl)C(CO[S+](C)[CH2:2][H:3])=C2|(1, 3);((3, 2), 2) | CCN(CC)CC.COC1=CC2=C(C=C1)N(CCCl)C(CO[S+](C)C)=C2 | CC[NH+](CC)CC.[CH2-][S+](C)OCC1=CC2=C(C=CC(OC)=C2)N1CCCl | CCN(CC)CC.COC1=CC2=C(C=C1)N(CCCl)C(C=O)=C2.CSC.Cl.Cl.O=C=O.[C]=O | COC1=CC2=C(C=C1)N(CCCl)C(C=O)=C2.CSC | train | CCN(CC)CC.COC1=CC2=C(C=C1)N(CCCl)C(CO[S+](C)C)=C2.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.CS(C)=O.Cl.O=C(Cl)C(=O)Cl.O=C=O.[C]=O.[Cl-] |
CC[N+:1](CC)(CC)[H:2].Cl.O=C=O.[CH2-][S+](C)OCC1=CC2=C(C=CC(OC)=C2)N1CCCl.[C]=O.[Cl-:3]|(3, 2);((2, 1), 1) | 10,025 | 1 | rxn_10018 | mech_uspto_31k | 11 | 9 | true | CC[N+:1](CC)(CC)[H:2].Cl.O=C=O.[CH2-][S+](C)OCC1=CC2=C(C=CC(OC)=C2)N1CCCl.[C]=O.[Cl-:3]|(3, 2);((2, 1), 1) | CC[NH+](CC)CC.Cl.O=C=O.[CH2-][S+](C)OCC1=CC2=C(C=CC(OC)=C2)N1CCCl.[C]=O.[Cl-] | CCN(CC)CC.Cl.Cl.O=C=O.[CH2-][S+](C)OCC1=CC2=C(C=CC(OC)=C2)N1CCCl.[C]=O | CC[N+:1](CC)(CC)[H:2].[Cl-:3]|(3, 2);((2, 1), 1) | CC[NH+](CC)CC.[Cl-] | CCN(CC)CC.Cl | CCN(CC)CC.COC1=CC2=C(C=C1)N(CCCl)C(C=O)=C2.CSC.Cl.Cl.O=C=O.[C]=O | COC1=CC2=C(C=C1)N(CCCl)C(C=O)=C2.CSC | train | CCN(CC)CC.CC[NH+](CC)CC.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.CS(C)=O.Cl.O=C(Cl)C(=O)Cl.O=C=O.[CH2-][S+](C)OCC1=CC2=C(C=CC(OC)=C2)N1CCCl.[C]=O.[Cl-] |
CCN(CC)CC.COC1=CC2=C(C=C1)N(CCCl)C([CH:1]([O:2][S+:3](C)[CH2-:4])[H:5])=C2.Cl.Cl.O=C=O.[C]=O|(4, 5);((5, 1), 2);((2, 3), 3) | 10,025 | 0 | rxn_10018 | mech_uspto_31k | 11 | 10 | true | CCN(CC)CC.COC1=CC2=C(C=C1)N(CCCl)C([CH:1]([O:2][S+:3](C)[CH2-:4])[H:5])=C2.Cl.Cl.O=C=O.[C]=O|(4, 5);((5, 1), 2);((2, 3), 3) | CCN(CC)CC.Cl.Cl.O=C=O.[CH2-][S+](C)OCC1=CC2=C(C=CC(OC)=C2)N1CCCl.[C]=O | CCN(CC)CC.COC1=CC2=C(C=C1)N(CCCl)C(C=O)=C2.CSC.Cl.Cl.O=C=O.[C]=O | COC1=CC2=C(C=C1)N(CCCl)C([CH:1]([O:2][S+:3](C)[CH2-:4])[H:5])=C2|(4, 5);((5, 1), 2);((2, 3), 3) | [CH2-][S+](C)OCC1=CC2=C(C=CC(OC)=C2)N1CCCl | COC1=CC2=C(C=C1)N(CCCl)C(C=O)=C2.CSC | CCN(CC)CC.COC1=CC2=C(C=C1)N(CCCl)C(C=O)=C2.CSC.Cl.Cl.O=C=O.[C]=O | COC1=CC2=C(C=C1)N(CCCl)C(C=O)=C2.CSC | train | CCN(CC)CC.COC1=CC=C2C(=C1)C=C(CO)N2CCCl.CS(C)=O.Cl.O=C(Cl)C(=O)Cl.O=C=O.[CH2-][S+](C)OCC1=CC2=C(C=CC(OC)=C2)N1CCCl.[C]=O |
C(=NC1CCCCC1)=[N:1]C1CCCCC1.CN.O=C(C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1)[O:2][H:3]|(1, 3);((3, 2), 2) | 10,046 | 5 | rxn_10019 | mech_uspto_31k | 6 | 0 | true | C(=NC1CCCCC1)=[N:1]C1CCCCC1.CN.O=C(C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1)[O:2][H:3]|(1, 3);((3, 2), 2) | C(=NC1CCCCC1)=NC1CCCCC1.CN.O=C(O)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1 | C(=NC1CCCCC1)=[NH+]C1CCCCC1.CN.O=C([O-])C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1 | C(=NC1CCCCC1)=[N:1]C1CCCCC1.O=C(C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1)[O:2][H:3]|(1, 3);((3, 2), 2) | C(=NC1CCCCC1)=NC1CCCCC1.O=C(O)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1 | C(=NC1CCCCC1)=[NH+]C1CCCCC1.O=C([O-])C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1 | CNC(=O)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1.O=C(NC1CCCCC1)NC1CCCCC1 | O=C(NC1CCCCC1)NC1CCCCC1 | train | C(=NC1CCCCC1)=NC1CCCCC1.CN.O=C(O)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1 |
C1CCC(N=[C:1]=[NH+:2]C2CCCCC2)CC1.CN.O=C(C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1)[O-:3]|(3, 1);((1, 2), 2) | 10,046 | 4 | rxn_10019 | mech_uspto_31k | 6 | 1 | true | C1CCC(N=[C:1]=[NH+:2]C2CCCCC2)CC1.CN.O=C(C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1)[O-:3]|(3, 1);((1, 2), 2) | C(=NC1CCCCC1)=[NH+]C1CCCCC1.CN.O=C([O-])C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1 | CN.O=C(OC(=NC1CCCCC1)NC1CCCCC1)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1 | C1CCC(N=[C:1]=[NH+:2]C2CCCCC2)CC1.O=C(C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1)[O-:3]|(3, 1);((1, 2), 2) | C(=NC1CCCCC1)=[NH+]C1CCCCC1.O=C([O-])C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1 | O=C(OC(=NC1CCCCC1)NC1CCCCC1)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1 | CNC(=O)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1.O=C(NC1CCCCC1)NC1CCCCC1 | O=C(NC1CCCCC1)NC1CCCCC1 | train | C(=NC1CCCCC1)=NC1CCCCC1.C(=NC1CCCCC1)=[NH+]C1CCCCC1.CN.O=C(O)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1.O=C([O-])C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1 |
C1=CC(C2([C:1](OC(=NC3CCCCC3)NC3CCCCC3)=[O:2])CCOCC2)=CC=C1OCCCN1CCOCC1.C[NH2:3]|(3, 1);((1, 2), 2) | 10,046 | 3 | rxn_10019 | mech_uspto_31k | 6 | 2 | true | C1=CC(C2([C:1](OC(=NC3CCCCC3)NC3CCCCC3)=[O:2])CCOCC2)=CC=C1OCCCN1CCOCC1.C[NH2:3]|(3, 1);((1, 2), 2) | CN.O=C(OC(=NC1CCCCC1)NC1CCCCC1)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1 | C[NH2+]C([O-])(OC(=NC1CCCCC1)NC1CCCCC1)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1 | C1=CC(C2([C:1](OC(=NC3CCCCC3)NC3CCCCC3)=[O:2])CCOCC2)=CC=C1OCCCN1CCOCC1.C[NH2:3]|(3, 1);((1, 2), 2) | CN.O=C(OC(=NC1CCCCC1)NC1CCCCC1)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1 | C[NH2+]C([O-])(OC(=NC1CCCCC1)NC1CCCCC1)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1 | CNC(=O)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1.O=C(NC1CCCCC1)NC1CCCCC1 | O=C(NC1CCCCC1)NC1CCCCC1 | train | C(=NC1CCCCC1)=NC1CCCCC1.CN.O=C(O)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1.O=C(OC(=NC1CCCCC1)NC1CCCCC1)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1 |
C[NH+:1](C([O-])(OC(NC1CCCCC1)=[N:2]C1CCCCC1)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1)[H:3]|(2, 3);((3, 1), 1) | 10,046 | 2 | rxn_10019 | mech_uspto_31k | 6 | 3 | true | C[NH+:1](C([O-])(OC(NC1CCCCC1)=[N:2]C1CCCCC1)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1)[H:3]|(2, 3);((3, 1), 1) | C[NH2+]C([O-])(OC(=NC1CCCCC1)NC1CCCCC1)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1 | CNC([O-])(OC(NC1CCCCC1)=[NH+]C1CCCCC1)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1 | C[NH+:1](C([O-])(OC(NC1CCCCC1)=[N:2]C1CCCCC1)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1)[H:3]|(2, 3);((3, 1), 1) | C[NH2+]C([O-])(OC(=NC1CCCCC1)NC1CCCCC1)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1 | CNC([O-])(OC(NC1CCCCC1)=[NH+]C1CCCCC1)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1 | CNC(=O)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1.O=C(NC1CCCCC1)NC1CCCCC1 | O=C(NC1CCCCC1)NC1CCCCC1 | train | C(=NC1CCCCC1)=NC1CCCCC1.CN.C[NH2+]C([O-])(OC(=NC1CCCCC1)NC1CCCCC1)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1.O=C(O)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1 |
CN[C:1](C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1)([O-:2])[O:3]C(NC1CCCCC1)=[NH+]C1CCCCC1|(2, 1);((1, 3), 3) | 10,046 | 1 | rxn_10019 | mech_uspto_31k | 6 | 4 | true | CN[C:1](C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1)([O-:2])[O:3]C(NC1CCCCC1)=[NH+]C1CCCCC1|(2, 1);((1, 3), 3) | CNC([O-])(OC(NC1CCCCC1)=[NH+]C1CCCCC1)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1 | CNC(=O)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1.[O-]C(NC1CCCCC1)=[NH+]C1CCCCC1 | CN[C:1](C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1)([O-:2])[O:3]C(NC1CCCCC1)=[NH+]C1CCCCC1|(2, 1);((1, 3), 3) | CNC([O-])(OC(NC1CCCCC1)=[NH+]C1CCCCC1)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1 | CNC(=O)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1.[O-]C(NC1CCCCC1)=[NH+]C1CCCCC1 | CNC(=O)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1.O=C(NC1CCCCC1)NC1CCCCC1 | O=C(NC1CCCCC1)NC1CCCCC1 | train | C(=NC1CCCCC1)=NC1CCCCC1.CN.CNC([O-])(OC(NC1CCCCC1)=[NH+]C1CCCCC1)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1.O=C(O)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1 |
C1CCC(N[C:1]([O-:2])=[NH+:3]C2CCCCC2)CC1.CNC(=O)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1|(2, 1);((1, 3), 3) | 10,046 | 0 | rxn_10019 | mech_uspto_31k | 6 | 5 | true | C1CCC(N[C:1]([O-:2])=[NH+:3]C2CCCCC2)CC1.CNC(=O)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1|(2, 1);((1, 3), 3) | CNC(=O)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1.[O-]C(NC1CCCCC1)=[NH+]C1CCCCC1 | CNC(=O)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1.O=C(NC1CCCCC1)NC1CCCCC1 | C1CCC(N[C:1]([O-:2])=[NH+:3]C2CCCCC2)CC1|(2, 1);((1, 3), 3) | [O-]C(NC1CCCCC1)=[NH+]C1CCCCC1 | O=C(NC1CCCCC1)NC1CCCCC1 | CNC(=O)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1.O=C(NC1CCCCC1)NC1CCCCC1 | O=C(NC1CCCCC1)NC1CCCCC1 | train | C(=NC1CCCCC1)=NC1CCCCC1.CN.CNC(=O)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1.O=C(O)C1(C2=CC=C(OCCCN3CCOCC3)C=C2)CCOCC1.[O-]C(NC1CCCCC1)=[NH+]C1CCCCC1 |
CN(NC(=O)C1=CC2=C(S1)N(C(OC(C)(C)C)=[O:1])N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1.[H+:2]|(1, 2) | 10,015 | 4 | rxn_10020 | mech_uspto_31k | 5 | 0 | true | CN(NC(=O)C1=CC2=C(S1)N(C(OC(C)(C)C)=[O:1])N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1.[H+:2]|(1, 2) | CN(NC(=O)C1=CC2=C(S1)N(C(=O)OC(C)(C)C)N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1.[H+] | CN(NC(=O)C1=CC2=C(S1)N(C(=[OH+])OC(C)(C)C)N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1 | CN(NC(=O)C1=CC2=C(S1)N(C(OC(C)(C)C)=[O:1])N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1.[H+:2]|(1, 2) | CN(NC(=O)C1=CC2=C(S1)N(C(=O)OC(C)(C)C)N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1.[H+] | CN(NC(=O)C1=CC2=C(S1)N(C(=[OH+])OC(C)(C)C)N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1 | C=C(C)C.CN(NC(=O)C1=CC2=C(NN=C2NC(=O)C2=CC=CC(CN3CCOCC3)=C2)S1)C1=CC=CC=C1.O=C=O.[H+] | C=C(C)C.[H+] | train | CN(NC(=O)C1=CC2=C(S1)N(C(=O)OC(C)(C)C)N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1.[H+] |
CN(NC(=O)C1=CC2=C(S1)N([C:1](=[OH+:2])[O:3][C:4](C)(C)C)N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1|((4, 3), 1);((1, 2), 2) | 10,015 | 3 | rxn_10020 | mech_uspto_31k | 5 | 1 | true | CN(NC(=O)C1=CC2=C(S1)N([C:1](=[OH+:2])[O:3][C:4](C)(C)C)N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1|((4, 3), 1);((1, 2), 2) | CN(NC(=O)C1=CC2=C(S1)N(C(=[OH+])OC(C)(C)C)N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1 | CN(NC(=O)C1=CC2=C(S1)N(C(=O)O)N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1.C[C+](C)C | CN(NC(=O)C1=CC2=C(S1)N([C:1](=[OH+:2])[O:3][C:4](C)(C)C)N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1|((4, 3), 1);((1, 2), 2) | CN(NC(=O)C1=CC2=C(S1)N(C(=[OH+])OC(C)(C)C)N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1 | CN(NC(=O)C1=CC2=C(S1)N(C(=O)O)N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1.C[C+](C)C | C=C(C)C.CN(NC(=O)C1=CC2=C(NN=C2NC(=O)C2=CC=CC(CN3CCOCC3)=C2)S1)C1=CC=CC=C1.O=C=O.[H+] | C=C(C)C.[H+] | train | CN(NC(=O)C1=CC2=C(S1)N(C(=O)OC(C)(C)C)N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1.CN(NC(=O)C1=CC2=C(S1)N(C(=[OH+])OC(C)(C)C)N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1.[H+] |
CN(NC(=O)C1=CC2=C(S1)[N:1](C(=O)[O:2][H:3])N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1.C[C+](C)C|(1, 3);((3, 2), 2) | 10,015 | 2 | rxn_10020 | mech_uspto_31k | 5 | 2 | true | CN(NC(=O)C1=CC2=C(S1)[N:1](C(=O)[O:2][H:3])N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1.C[C+](C)C|(1, 3);((3, 2), 2) | CN(NC(=O)C1=CC2=C(S1)N(C(=O)O)N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1.C[C+](C)C | CN(NC(=O)C1=CC2=C(S1)[NH+](C(=O)[O-])N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1.C[C+](C)C | CN(NC(=O)C1=CC2=C(S1)[N:1](C(=O)[O:2][H:3])N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1|(1, 3);((3, 2), 2) | CN(NC(=O)C1=CC2=C(S1)N(C(=O)O)N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1 | CN(NC(=O)C1=CC2=C(S1)[NH+](C(=O)[O-])N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1 | C=C(C)C.CN(NC(=O)C1=CC2=C(NN=C2NC(=O)C2=CC=CC(CN3CCOCC3)=C2)S1)C1=CC=CC=C1.O=C=O.[H+] | C=C(C)C.[H+] | train | CN(NC(=O)C1=CC2=C(S1)N(C(=O)O)N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1.CN(NC(=O)C1=CC2=C(S1)N(C(=O)OC(C)(C)C)N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1.C[C+](C)C.[H+] |
CN(NC(=O)C1=CC2=C(S1)[NH+:1]([C:2](=O)[O-:3])N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1.C[C+](C)C|(3, 2);((2, 1), 1) | 10,015 | 1 | rxn_10020 | mech_uspto_31k | 5 | 3 | true | CN(NC(=O)C1=CC2=C(S1)[NH+:1]([C:2](=O)[O-:3])N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1.C[C+](C)C|(3, 2);((2, 1), 1) | CN(NC(=O)C1=CC2=C(S1)[NH+](C(=O)[O-])N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1.C[C+](C)C | CN(NC(=O)C1=CC2=C(NN=C2NC(=O)C2=CC=CC(CN3CCOCC3)=C2)S1)C1=CC=CC=C1.C[C+](C)C.O=C=O | CN(NC(=O)C1=CC2=C(S1)[NH+:1]([C:2](=O)[O-:3])N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1|(3, 2);((2, 1), 1) | CN(NC(=O)C1=CC2=C(S1)[NH+](C(=O)[O-])N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1 | CN(NC(=O)C1=CC2=C(NN=C2NC(=O)C2=CC=CC(CN3CCOCC3)=C2)S1)C1=CC=CC=C1.O=C=O | C=C(C)C.CN(NC(=O)C1=CC2=C(NN=C2NC(=O)C2=CC=CC(CN3CCOCC3)=C2)S1)C1=CC=CC=C1.O=C=O.[H+] | C=C(C)C.[H+] | train | CN(NC(=O)C1=CC2=C(S1)N(C(=O)OC(C)(C)C)N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1.CN(NC(=O)C1=CC2=C(S1)[NH+](C(=O)[O-])N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1.C[C+](C)C.[H+] |
CN(NC(=O)C1=CC2=C(NN=C2NC(=O)C2=CC=CC(CN3CCOCC3)=C2)S1)C1=CC=CC=C1.C[C+:1](C)[CH2:2][H:3].O=C=O|((3, 2), 1) | 10,015 | 0 | rxn_10020 | mech_uspto_31k | 5 | 4 | true | CN(NC(=O)C1=CC2=C(NN=C2NC(=O)C2=CC=CC(CN3CCOCC3)=C2)S1)C1=CC=CC=C1.C[C+:1](C)[CH2:2][H:3].O=C=O|((3, 2), 1) | CN(NC(=O)C1=CC2=C(NN=C2NC(=O)C2=CC=CC(CN3CCOCC3)=C2)S1)C1=CC=CC=C1.C[C+](C)C.O=C=O | C=C(C)C.CN(NC(=O)C1=CC2=C(NN=C2NC(=O)C2=CC=CC(CN3CCOCC3)=C2)S1)C1=CC=CC=C1.O=C=O.[H+] | C[C+:1](C)[CH2:2][H:3]|((3, 2), 1) | C[C+](C)C | C=C(C)C.[H+] | C=C(C)C.CN(NC(=O)C1=CC2=C(NN=C2NC(=O)C2=CC=CC(CN3CCOCC3)=C2)S1)C1=CC=CC=C1.O=C=O.[H+] | C=C(C)C.[H+] | train | CN(NC(=O)C1=CC2=C(NN=C2NC(=O)C2=CC=CC(CN3CCOCC3)=C2)S1)C1=CC=CC=C1.CN(NC(=O)C1=CC2=C(S1)N(C(=O)OC(C)(C)C)N=C2NC(=O)C1=CC=CC(CN2CCOCC2)=C1)C1=CC=CC=C1.C[C+](C)C.O=C=O.[H+] |
CC(=O)C1=CC([S:1](=O)(Cl)=[O:2])=C(Cl)C=C1.C[NH:3]C|(3, 1);((1, 2), 2) | 10,011 | 1 | rxn_10022 | mech_uspto_31k | 2 | 0 | true | CC(=O)C1=CC([S:1](=O)(Cl)=[O:2])=C(Cl)C=C1.C[NH:3]C|(3, 1);((1, 2), 2) | CC(=O)C1=CC(S(=O)(=O)Cl)=C(Cl)C=C1.CNC | CC(=O)C1=CC(S(=O)([O-])(Cl)[NH+](C)C)=C(Cl)C=C1 | CC(=O)C1=CC([S:1](=O)(Cl)=[O:2])=C(Cl)C=C1.C[NH:3]C|(3, 1);((1, 2), 2) | CC(=O)C1=CC(S(=O)(=O)Cl)=C(Cl)C=C1.CNC | CC(=O)C1=CC(S(=O)([O-])(Cl)[NH+](C)C)=C(Cl)C=C1 | CC(=O)C1=CC(S(=O)(=O)[NH+](C)C)=C(Cl)C=C1.[Cl-] | CC(=O)C1=CC(S(=O)(=O)[NH+](C)C)=C(Cl)C=C1.[Cl-] | train | CC(=O)C1=CC(S(=O)(=O)Cl)=C(Cl)C=C1.CNC |
CC(=O)C1=CC([S:1](=O)([NH+](C)C)([O-:2])[Cl:3])=C(Cl)C=C1|(2, 1);((1, 3), 3) | 10,011 | 0 | rxn_10022 | mech_uspto_31k | 2 | 1 | true | CC(=O)C1=CC([S:1](=O)([NH+](C)C)([O-:2])[Cl:3])=C(Cl)C=C1|(2, 1);((1, 3), 3) | CC(=O)C1=CC(S(=O)([O-])(Cl)[NH+](C)C)=C(Cl)C=C1 | CC(=O)C1=CC(S(=O)(=O)[NH+](C)C)=C(Cl)C=C1.[Cl-] | CC(=O)C1=CC([S:1](=O)([NH+](C)C)([O-:2])[Cl:3])=C(Cl)C=C1|(2, 1);((1, 3), 3) | CC(=O)C1=CC(S(=O)([O-])(Cl)[NH+](C)C)=C(Cl)C=C1 | CC(=O)C1=CC(S(=O)(=O)[NH+](C)C)=C(Cl)C=C1.[Cl-] | CC(=O)C1=CC(S(=O)(=O)[NH+](C)C)=C(Cl)C=C1.[Cl-] | CC(=O)C1=CC(S(=O)(=O)[NH+](C)C)=C(Cl)C=C1.[Cl-] | train | CC(=O)C1=CC(S(=O)(=O)Cl)=C(Cl)C=C1.CC(=O)C1=CC(S(=O)([O-])(Cl)[NH+](C)C)=C(Cl)C=C1.CNC |
C1=CC=C([P:1](C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C=CC(C)O.CCOC(=O)[N:2]=[N:3]C(=O)OCC.N#CC1=CC=C(O)C(Cl)=C1|(1, 3);((3, 2), 2) | 10,053 | 6 | rxn_10023 | mech_uspto_31k | 7 | 0 | true | C1=CC=C([P:1](C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C=CC(C)O.CCOC(=O)[N:2]=[N:3]C(=O)OCC.N#CC1=CC=C(O)C(Cl)=C1|(1, 3);((3, 2), 2) | C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C=CC(C)O.CCOC(=O)N=NC(=O)OCC.N#CC1=CC=C(O)C(Cl)=C1 | C=CC(C)O.CCOC(=O)[N-]N(C(=O)OCC)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.N#CC1=CC=C(O)C(Cl)=C1 | C1=CC=C([P:1](C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CCOC(=O)[N:2]=[N:3]C(=O)OCC|(1, 3);((3, 2), 2) | C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CCOC(=O)N=NC(=O)OCC | CCOC(=O)[N-]N(C(=O)OCC)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C=CC(C)OC1=CC=C(C#N)C=C1Cl.CCOC(=O)NNC(=O)OCC.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C=CC(C)OC1=CC=C(C#N)C=C1Cl.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | train | C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C=CC(C)O.CCOC(=O)N=NC(=O)OCC.N#CC1=CC=C(O)C(Cl)=C1 |
C=CC(C)O.CCOC(=O)N([P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[N-:1][C:2](OCC)=[O:3].N#CC1=CC=C(O)C(Cl)=C1|(1, 2);((2, 3), 3) | 10,053 | 5 | rxn_10023 | mech_uspto_31k | 7 | 1 | true | C=CC(C)O.CCOC(=O)N([P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[N-:1][C:2](OCC)=[O:3].N#CC1=CC=C(O)C(Cl)=C1|(1, 2);((2, 3), 3) | C=CC(C)O.CCOC(=O)[N-]N(C(=O)OCC)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.N#CC1=CC=C(O)C(Cl)=C1 | C=CC(C)O.CCOC(=O)N(N=C([O-])OCC)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.N#CC1=CC=C(O)C(Cl)=C1 | CCOC(=O)N([P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[N-:1][C:2](OCC)=[O:3]|(1, 2);((2, 3), 3) | CCOC(=O)[N-]N(C(=O)OCC)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | CCOC(=O)N(N=C([O-])OCC)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C=CC(C)OC1=CC=C(C#N)C=C1Cl.CCOC(=O)NNC(=O)OCC.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C=CC(C)OC1=CC=C(C#N)C=C1Cl.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | train | C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C=CC(C)O.CCOC(=O)N=NC(=O)OCC.CCOC(=O)[N-]N(C(=O)OCC)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.N#CC1=CC=C(O)C(Cl)=C1 |
C=CC(C)O.CCOC(=O)N([P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[N:1]=[C:2](OCC)[O-:3].N#CC1=CC=C([O:4][H:5])C(Cl)=C1|(3, 2);((2, 1), 5);((5, 4), 4) | 10,053 | 4 | rxn_10023 | mech_uspto_31k | 7 | 2 | true | C=CC(C)O.CCOC(=O)N([P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[N:1]=[C:2](OCC)[O-:3].N#CC1=CC=C([O:4][H:5])C(Cl)=C1|(3, 2);((2, 1), 5);((5, 4), 4) | C=CC(C)O.CCOC(=O)N(N=C([O-])OCC)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.N#CC1=CC=C(O)C(Cl)=C1 | C=CC(C)O.CCOC(=O)NN(C(=O)OCC)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.N#CC1=CC=C([O-])C(Cl)=C1 | CCOC(=O)N([P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[N:1]=[C:2](OCC)[O-:3].N#CC1=CC=C([O:4][H:5])C(Cl)=C1|(3, 2);((2, 1), 5);((5, 4), 4) | CCOC(=O)N(N=C([O-])OCC)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.N#CC1=CC=C(O)C(Cl)=C1 | CCOC(=O)NN(C(=O)OCC)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.N#CC1=CC=C([O-])C(Cl)=C1 | C=CC(C)OC1=CC=C(C#N)C=C1Cl.CCOC(=O)NNC(=O)OCC.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C=CC(C)OC1=CC=C(C#N)C=C1Cl.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | train | C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C=CC(C)O.CCOC(=O)N(N=C([O-])OCC)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.CCOC(=O)N=NC(=O)OCC.N#CC1=CC=C(O)C(Cl)=C1 |
C=CC(C)[OH:1].CCOC(=O)NN(C(=O)OCC)[P+:2](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.N#CC1=CC=C([O-])C(Cl)=C1|(1, 2) | 10,053 | 3 | rxn_10023 | mech_uspto_31k | 7 | 3 | true | C=CC(C)[OH:1].CCOC(=O)NN(C(=O)OCC)[P+:2](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.N#CC1=CC=C([O-])C(Cl)=C1|(1, 2) | C=CC(C)O.CCOC(=O)NN(C(=O)OCC)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.N#CC1=CC=C([O-])C(Cl)=C1 | C=CC(C)[OH+]P(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)N(NC(=O)OCC)C(=O)OCC.N#CC1=CC=C([O-])C(Cl)=C1 | C=CC(C)[OH:1].CCOC(=O)NN(C(=O)OCC)[P+:2](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1|(1, 2) | C=CC(C)O.CCOC(=O)NN(C(=O)OCC)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C=CC(C)[OH+]P(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)N(NC(=O)OCC)C(=O)OCC | C=CC(C)OC1=CC=C(C#N)C=C1Cl.CCOC(=O)NNC(=O)OCC.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C=CC(C)OC1=CC=C(C#N)C=C1Cl.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | train | C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C=CC(C)O.CCOC(=O)N=NC(=O)OCC.CCOC(=O)NN(C(=O)OCC)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.N#CC1=CC=C(O)C(Cl)=C1.N#CC1=CC=C([O-])C(Cl)=C1 |
C=CC(C)[OH+][P:1](C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)[N:2](NC(=O)OCC)C(=O)OCC.N#CC1=CC=C([O-])C(Cl)=C1|((1, 2), 2) | 10,053 | 2 | rxn_10023 | mech_uspto_31k | 7 | 4 | true | C=CC(C)[OH+][P:1](C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)[N:2](NC(=O)OCC)C(=O)OCC.N#CC1=CC=C([O-])C(Cl)=C1|((1, 2), 2) | C=CC(C)[OH+]P(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)N(NC(=O)OCC)C(=O)OCC.N#CC1=CC=C([O-])C(Cl)=C1 | C=CC(C)[OH+][P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.CCOC(=O)[N-]NC(=O)OCC.N#CC1=CC=C([O-])C(Cl)=C1 | C=CC(C)[OH+][P:1](C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)[N:2](NC(=O)OCC)C(=O)OCC|((1, 2), 2) | C=CC(C)[OH+]P(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)N(NC(=O)OCC)C(=O)OCC | C=CC(C)[OH+][P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.CCOC(=O)[N-]NC(=O)OCC | C=CC(C)OC1=CC=C(C#N)C=C1Cl.CCOC(=O)NNC(=O)OCC.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C=CC(C)OC1=CC=C(C#N)C=C1Cl.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | train | C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C=CC(C)O.C=CC(C)[OH+]P(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)N(NC(=O)OCC)C(=O)OCC.CCOC(=O)N=NC(=O)OCC.N#CC1=CC=C(O)C(Cl)=C1.N#CC1=CC=C([O-])C(Cl)=C1 |
C=CC(C)[O+:1]([P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[H:2].CCOC(=O)N[N-:3]C(=O)OCC.N#CC1=CC=C([O-])C(Cl)=C1|(3, 2);((2, 1), 1) | 10,053 | 1 | rxn_10023 | mech_uspto_31k | 7 | 5 | true | C=CC(C)[O+:1]([P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[H:2].CCOC(=O)N[N-:3]C(=O)OCC.N#CC1=CC=C([O-])C(Cl)=C1|(3, 2);((2, 1), 1) | C=CC(C)[OH+][P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.CCOC(=O)[N-]NC(=O)OCC.N#CC1=CC=C([O-])C(Cl)=C1 | C=CC(C)O[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.CCOC(=O)NNC(=O)OCC.N#CC1=CC=C([O-])C(Cl)=C1 | C=CC(C)[O+:1]([P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[H:2].CCOC(=O)N[N-:3]C(=O)OCC|(3, 2);((2, 1), 1) | C=CC(C)[OH+][P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.CCOC(=O)[N-]NC(=O)OCC | C=CC(C)O[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.CCOC(=O)NNC(=O)OCC | C=CC(C)OC1=CC=C(C#N)C=C1Cl.CCOC(=O)NNC(=O)OCC.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C=CC(C)OC1=CC=C(C#N)C=C1Cl.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | train | C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C=CC(C)O.C=CC(C)[OH+][P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.CCOC(=O)N=NC(=O)OCC.CCOC(=O)[N-]NC(=O)OCC.N#CC1=CC=C(O)C(Cl)=C1.N#CC1=CC=C([O-])C(Cl)=C1 |
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