rxn_idx int64 0 257k | mech_smi_ori stringlengths 40 730 | split stringclasses 1
value | source_db stringclasses 1
value | source stringlengths 7 12 | step_idx_retro int64 0 75 | rxn_length int64 1 76 | step_idx_forward int64 0 75 | equ_with_last_step bool 1
class | mech_smi_equ stringlengths 40 730 | elem_reac_equ stringlengths 13 699 | elem_prod_equ stringlengths 16 699 | mech_smi_min stringlengths 24 391 | elem_reac_min stringlengths 5 360 | elem_prod_min stringlengths 3 360 | rxn_prod_equ stringlengths 16 691 | rxn_prod_min stringlengths 3 360 | elem_reac_spe stringlengths 13 785 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
97,898 | CCN(CC)CC.CN(C)C=O.CNC(=O)NC1=CC=C(C2=NC(C3=CC=C([NH2+][C:1](NC4=CC=C(C(N)=O)C=C4)([O-:2])[O:3]C4=CC=CC=C4)C=C3)=NC(N3CCOCC3)=N2)C=C1|(2, 1);((1, 3), 3) | train | flower_new | train_99992 | 1 | 3 | 1 | true | CCN(CC)CC.CN(C)C=O.CNC(=O)NC1=CC=C(C2=NC(C3=CC=C([NH2+][C:1](NC4=CC=C(C(N)=O)C=C4)([O-:2])[O:3]C4=CC=CC=C4)C=C3)=NC(N3CCOCC3)=N2)C=C1|(2, 1);((1, 3), 3) | CCN(CC)CC.CN(C)C=O.CNC(=O)NC1=CC=C(C2=NC(C3=CC=C([NH2+]C([O-])(NC4=CC=C(C(N)=O)C=C4)OC4=CC=CC=C4)C=C3)=NC(N3CCOCC3)=N2)C=C1 | CCN(CC)CC.CN(C)C=O.CNC(=O)NC1=CC=C(C2=NC(C3=CC=C([NH2+]C(=O)NC4=CC=C(C(N)=O)C=C4)C=C3)=NC(N3CCOCC3)=N2)C=C1.[O-]C1=CC=CC=C1 | CNC(=O)NC1=CC=C(C2=NC(C3=CC=C([NH2+][C:1](NC4=CC=C(C(N)=O)C=C4)([O-:2])[O:3]C4=CC=CC=C4)C=C3)=NC(N3CCOCC3)=N2)C=C1|(2, 1);((1, 3), 3) | CNC(=O)NC1=CC=C(C2=NC(C3=CC=C([NH2+]C([O-])(NC4=CC=C(C(N)=O)C=C4)OC4=CC=CC=C4)C=C3)=NC(N3CCOCC3)=N2)C=C1 | CNC(=O)NC1=CC=C(C2=NC(C3=CC=C([NH2+]C(=O)NC4=CC=C(C(N)=O)C=C4)C=C3)=NC(N3CCOCC3)=N2)C=C1.[O-]C1=CC=CC=C1 | CCN(CC)CC.CN(C)C=O.CNC(=O)NC1=CC=C(C2=NC(C3=CC=C(NC(=O)NC4=CC=C(C(N)=O)C=C4)C=C3)=NC(N3CCOCC3)=N2)C=C1.OC1=CC=CC=C1 | CNC(=O)NC1=CC=C(C2=NC(C3=CC=C(NC(=O)NC4=CC=C(C(N)=O)C=C4)C=C3)=NC(N3CCOCC3)=N2)C=C1.OC1=CC=CC=C1 | CCN(CC)CC.CN(C)C=O.CNC(=O)NC1=CC=C(C2=NC(C3=CC=C(N)C=C3)=NC(N3CCOCC3)=N2)C=C1.CNC(=O)NC1=CC=C(C2=NC(C3=CC=C([NH2+]C([O-])(NC4=CC=C(C(N)=O)C=C4)OC4=CC=CC=C4)C=C3)=NC(N3CCOCC3)=N2)C=C1.NC(=O)C1=CC=C(NC(=O)OC2=CC=CC=C2)C=C1 |
97,898 | C1=CC=C([O-:1])C=C1.CCN(CC)CC.CN(C)C=O.CNC(=O)NC1=CC=C(C2=NC(C3=CC=C([NH+:2](C(=O)NC4=CC=C(C(N)=O)C=C4)[H:3])C=C3)=NC(N3CCOCC3)=N2)C=C1|(1, 3);((3, 2), 2) | train | flower_new | train_99992 | 0 | 3 | 2 | true | C1=CC=C([O-:1])C=C1.CCN(CC)CC.CN(C)C=O.CNC(=O)NC1=CC=C(C2=NC(C3=CC=C([NH+:2](C(=O)NC4=CC=C(C(N)=O)C=C4)[H:3])C=C3)=NC(N3CCOCC3)=N2)C=C1|(1, 3);((3, 2), 2) | CCN(CC)CC.CN(C)C=O.CNC(=O)NC1=CC=C(C2=NC(C3=CC=C([NH2+]C(=O)NC4=CC=C(C(N)=O)C=C4)C=C3)=NC(N3CCOCC3)=N2)C=C1.[O-]C1=CC=CC=C1 | CCN(CC)CC.CN(C)C=O.CNC(=O)NC1=CC=C(C2=NC(C3=CC=C(NC(=O)NC4=CC=C(C(N)=O)C=C4)C=C3)=NC(N3CCOCC3)=N2)C=C1.OC1=CC=CC=C1 | C1=CC=C([O-:1])C=C1.CNC(=O)NC1=CC=C(C2=NC(C3=CC=C([NH+:2](C(=O)NC4=CC=C(C(N)=O)C=C4)[H:3])C=C3)=NC(N3CCOCC3)=N2)C=C1|(1, 3);((3, 2), 2) | CNC(=O)NC1=CC=C(C2=NC(C3=CC=C([NH2+]C(=O)NC4=CC=C(C(N)=O)C=C4)C=C3)=NC(N3CCOCC3)=N2)C=C1.[O-]C1=CC=CC=C1 | CNC(=O)NC1=CC=C(C2=NC(C3=CC=C(NC(=O)NC4=CC=C(C(N)=O)C=C4)C=C3)=NC(N3CCOCC3)=N2)C=C1.OC1=CC=CC=C1 | CCN(CC)CC.CN(C)C=O.CNC(=O)NC1=CC=C(C2=NC(C3=CC=C(NC(=O)NC4=CC=C(C(N)=O)C=C4)C=C3)=NC(N3CCOCC3)=N2)C=C1.OC1=CC=CC=C1 | CNC(=O)NC1=CC=C(C2=NC(C3=CC=C(NC(=O)NC4=CC=C(C(N)=O)C=C4)C=C3)=NC(N3CCOCC3)=N2)C=C1.OC1=CC=CC=C1 | CCN(CC)CC.CN(C)C=O.CNC(=O)NC1=CC=C(C2=NC(C3=CC=C(N)C=C3)=NC(N3CCOCC3)=N2)C=C1.CNC(=O)NC1=CC=C(C2=NC(C3=CC=C([NH2+]C(=O)NC4=CC=C(C(N)=O)C=C4)C=C3)=NC(N3CCOCC3)=N2)C=C1.NC(=O)C1=CC=C(NC(=O)OC2=CC=CC=C2)C=C1.[O-]C1=CC=CC=C1 |
97,899 | CCCCC(C)(CC)[C:1](Cl)=[O:2].CC[O-].CC[OH:3].[Na+].[Na]|(3, 1);((1, 2), 2) | train | flower_new | train_99993 | 2 | 3 | 0 | true | CCCCC(C)(CC)[C:1](Cl)=[O:2].CC[O-].CC[OH:3].[Na+].[Na]|(3, 1);((1, 2), 2) | CCCCC(C)(CC)C(=O)Cl.CCO.CC[O-].[Na+].[Na] | CCCCC(C)(CC)C([O-])(Cl)[OH+]CC.CC[O-].[Na+].[Na] | CCCCC(C)(CC)[C:1](Cl)=[O:2].CC[OH:3]|(3, 1);((1, 2), 2) | CCCCC(C)(CC)C(=O)Cl.CCO | CCCCC(C)(CC)C([O-])(Cl)[OH+]CC | CCCCC(C)(CC)C(=O)OCC.CCO.[Cl-].[Na+].[Na] | CCCCC(C)(CC)C(=O)OCC.CCO | CCCCC(C)(CC)C(=O)Cl.CCO.CC[O-].[Na+].[Na] |
97,899 | CCCCC(C)(CC)[C:1]([OH+]CC)([O-:2])[Cl:3].CC[O-].[Na+].[Na]|(2, 1);((1, 3), 3) | train | flower_new | train_99993 | 1 | 3 | 1 | true | CCCCC(C)(CC)[C:1]([OH+]CC)([O-:2])[Cl:3].CC[O-].[Na+].[Na]|(2, 1);((1, 3), 3) | CCCCC(C)(CC)C([O-])(Cl)[OH+]CC.CC[O-].[Na+].[Na] | CCCCC(C)(CC)C(=O)[OH+]CC.CC[O-].[Cl-].[Na+].[Na] | CCCCC(C)(CC)[C:1]([OH+]CC)([O-:2])[Cl:3]|(2, 1);((1, 3), 3) | CCCCC(C)(CC)C([O-])(Cl)[OH+]CC | CCCCC(C)(CC)C(=O)[OH+]CC.[Cl-] | CCCCC(C)(CC)C(=O)OCC.CCO.[Cl-].[Na+].[Na] | CCCCC(C)(CC)C(=O)OCC.CCO | CCCCC(C)(CC)C(=O)Cl.CCCCC(C)(CC)C([O-])(Cl)[OH+]CC.CCO.CC[O-].[Na+].[Na] |
97,899 | CCCCC(C)(CC)C(=O)[O+:1](CC)[H:2].CC[O-:3].[Cl-].[Na+].[Na]|(3, 2);((2, 1), 1) | train | flower_new | train_99993 | 0 | 3 | 2 | true | CCCCC(C)(CC)C(=O)[O+:1](CC)[H:2].CC[O-:3].[Cl-].[Na+].[Na]|(3, 2);((2, 1), 1) | CCCCC(C)(CC)C(=O)[OH+]CC.CC[O-].[Cl-].[Na+].[Na] | CCCCC(C)(CC)C(=O)OCC.CCO.[Cl-].[Na+].[Na] | CCCCC(C)(CC)C(=O)[O+:1](CC)[H:2].CC[O-:3]|(3, 2);((2, 1), 1) | CCCCC(C)(CC)C(=O)[OH+]CC.CC[O-] | CCCCC(C)(CC)C(=O)OCC.CCO | CCCCC(C)(CC)C(=O)OCC.CCO.[Cl-].[Na+].[Na] | CCCCC(C)(CC)C(=O)OCC.CCO | CCCCC(C)(CC)C(=O)Cl.CCCCC(C)(CC)C(=O)[OH+]CC.CCO.CC[O-].[Cl-].[Na+].[Na] |
97,900 | CC#N.CCN(CC)CC.COC1=C(OC)C(Br)=CC(C2C3=C(OC(N)=C2C2=NOC([CH2:1][Cl:2])=N2)C2=CC=CC=C2C=C3)=C1.C[NH2:3].O|(3, 1);((1, 2), 2) | train | flower_new | train_99994 | 1 | 2 | 0 | true | CC#N.CCN(CC)CC.COC1=C(OC)C(Br)=CC(C2C3=C(OC(N)=C2C2=NOC([CH2:1][Cl:2])=N2)C2=CC=CC=C2C=C3)=C1.C[NH2:3].O|(3, 1);((1, 2), 2) | CC#N.CCN(CC)CC.CN.COC1=C(OC)C(Br)=CC(C2C(C3=NOC(CCl)=N3)=C(N)OC3=C2C=CC2=CC=CC=C32)=C1.O | CC#N.CCN(CC)CC.C[NH2+]CC1=NC(C2=C(N)OC3=C(C=CC4=CC=CC=C34)C2C2=CC(OC)=C(OC)C(Br)=C2)=NO1.O.[Cl-] | COC1=C(OC)C(Br)=CC(C2C3=C(OC(N)=C2C2=NOC([CH2:1][Cl:2])=N2)C2=CC=CC=C2C=C3)=C1.C[NH2:3]|(3, 1);((1, 2), 2) | CN.COC1=C(OC)C(Br)=CC(C2C(C3=NOC(CCl)=N3)=C(N)OC3=C2C=CC2=CC=CC=C32)=C1 | C[NH2+]CC1=NC(C2=C(N)OC3=C(C=CC4=CC=CC=C34)C2C2=CC(OC)=C(OC)C(Br)=C2)=NO1.[Cl-] | CC#N.CC[NH+](CC)CC.CNCC1=NC(C2=C(N)OC3=C(C=CC4=CC=CC=C34)C2C2=CC(OC)=C(OC)C(Br)=C2)=NO1.O.[Cl-] | CC[NH+](CC)CC.CNCC1=NC(C2=C(N)OC3=C(C=CC4=CC=CC=C34)C2C2=CC(OC)=C(OC)C(Br)=C2)=NO1 | CC#N.CCN(CC)CC.CN.COC1=C(OC)C(Br)=CC(C2C(C3=NOC(CCl)=N3)=C(N)OC3=C2C=CC2=CC=CC=C32)=C1.O |
97,900 | CC#N.CC[N:1](CC)CC.COC1=C(OC)C(Br)=CC(C2C3=C(OC(N)=C2C2=NOC(C[NH+:2](C)[H:3])=N2)C2=CC=CC=C2C=C3)=C1.O.[Cl-]|(1, 3);((3, 2), 2) | train | flower_new | train_99994 | 0 | 2 | 1 | true | CC#N.CC[N:1](CC)CC.COC1=C(OC)C(Br)=CC(C2C3=C(OC(N)=C2C2=NOC(C[NH+:2](C)[H:3])=N2)C2=CC=CC=C2C=C3)=C1.O.[Cl-]|(1, 3);((3, 2), 2) | CC#N.CCN(CC)CC.C[NH2+]CC1=NC(C2=C(N)OC3=C(C=CC4=CC=CC=C34)C2C2=CC(OC)=C(OC)C(Br)=C2)=NO1.O.[Cl-] | CC#N.CC[NH+](CC)CC.CNCC1=NC(C2=C(N)OC3=C(C=CC4=CC=CC=C34)C2C2=CC(OC)=C(OC)C(Br)=C2)=NO1.O.[Cl-] | CC[N:1](CC)CC.COC1=C(OC)C(Br)=CC(C2C3=C(OC(N)=C2C2=NOC(C[NH+:2](C)[H:3])=N2)C2=CC=CC=C2C=C3)=C1|(1, 3);((3, 2), 2) | CCN(CC)CC.C[NH2+]CC1=NC(C2=C(N)OC3=C(C=CC4=CC=CC=C34)C2C2=CC(OC)=C(OC)C(Br)=C2)=NO1 | CC[NH+](CC)CC.CNCC1=NC(C2=C(N)OC3=C(C=CC4=CC=CC=C34)C2C2=CC(OC)=C(OC)C(Br)=C2)=NO1 | CC#N.CC[NH+](CC)CC.CNCC1=NC(C2=C(N)OC3=C(C=CC4=CC=CC=C34)C2C2=CC(OC)=C(OC)C(Br)=C2)=NO1.O.[Cl-] | CC[NH+](CC)CC.CNCC1=NC(C2=C(N)OC3=C(C=CC4=CC=CC=C34)C2C2=CC(OC)=C(OC)C(Br)=C2)=NO1 | CC#N.CCN(CC)CC.CN.COC1=C(OC)C(Br)=CC(C2C(C3=NOC(CCl)=N3)=C(N)OC3=C2C=CC2=CC=CC=C32)=C1.C[NH2+]CC1=NC(C2=C(N)OC3=C(C=CC4=CC=CC=C34)C2C2=CC(OC)=C(OC)C(Br)=C2)=NO1.O.[Cl-] |
97,901 | CCO.CN(C)C(=O)C1=CC=C[N:1]=[C:2]1Cl.COC1=CC=CC=C1N1CCN(CCC[NH2:3])CC1.Cl.O.O=C([O-])[O-].O=C([O-])[O-].[K+].[K+]|(3, 2);((2, 1), 1) | train | flower_new | train_99995 | 5 | 6 | 0 | true | CCO.CN(C)C(=O)C1=CC=C[N:1]=[C:2]1Cl.COC1=CC=CC=C1N1CCN(CCC[NH2:3])CC1.Cl.O.O=C([O-])[O-].O=C([O-])[O-].[K+].[K+]|(3, 2);((2, 1), 1) | CCO.CN(C)C(=O)C1=CC=CN=C1Cl.COC1=CC=CC=C1N1CCN(CCCN)CC1.Cl.O.O=C([O-])[O-].O=C([O-])[O-].[K+].[K+] | CCO.COC1=CC=CC=C1N1CCN(CCC[NH2+]C2(Cl)[N-]C=CC=C2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].O=C([O-])[O-].[K+].[K+] | CN(C)C(=O)C1=CC=C[N:1]=[C:2]1Cl.COC1=CC=CC=C1N1CCN(CCC[NH2:3])CC1|(3, 2);((2, 1), 1) | CN(C)C(=O)C1=CC=CN=C1Cl.COC1=CC=CC=C1N1CCN(CCCN)CC1 | COC1=CC=CC=C1N1CCN(CCC[NH2+]C2(Cl)[N-]C=CC=C2C(=O)N(C)C)CC1 | CCO.COC1=CC=CC=C1N1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.Cl.O.O=C([O-])O.O=C([O-])[O-].[K+].[K+] | COC1=CC=CC=C1N1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.O=C([O-])O | CCO.CN(C)C(=O)C1=CC=CN=C1Cl.COC1=CC=CC=C1N1CCN(CCCN)CC1.Cl.O.O=C([O-])[O-].[K+] |
97,901 | CCO.CN(C)C(=O)[C:1]1=[CH:2][CH:3]=[CH:4][N:5]=[C:6]1Cl.COC1=CC=CC=C1N1CCN(CCC[NH2:7])CC1.Cl.O.O=C([O-])[O-].O=C([O-])[O-].[K+].[K+]|(7, 6);((6, 5), 4);((4, 3), 2);((2, 1), 1) | train | flower_new | train_99995 | 4 | 6 | 1 | true | CCO.CN(C)C(=O)[C:1]1=[CH:2][CH:3]=[CH:4][N:5]=[C:6]1Cl.COC1=CC=CC=C1N1CCN(CCC[NH2:7])CC1.Cl.O.O=C([O-])[O-].O=C([O-])[O-].[K+].[K+]|(7, 6);((6, 5), 4);((4, 3), 2);((2, 1), 1) | CCO.CN(C)C(=O)C1=CC=CN=C1Cl.COC1=CC=CC=C1N1CCN(CCCN)CC1.Cl.O.O=C([O-])[O-].O=C([O-])[O-].[K+].[K+] | CCO.COC1=CC=CC=C1N1CCN(CCC[NH2+]C2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].O=C([O-])[O-].[K+].[K+] | CN(C)C(=O)[C:1]1=[CH:2][CH:3]=[CH:4][N:5]=[C:6]1Cl.COC1=CC=CC=C1N1CCN(CCC[NH2:7])CC1|(7, 6);((6, 5), 4);((4, 3), 2);((2, 1), 1) | CN(C)C(=O)C1=CC=CN=C1Cl.COC1=CC=CC=C1N1CCN(CCCN)CC1 | COC1=CC=CC=C1N1CCN(CCC[NH2+]C2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1 | CCO.COC1=CC=CC=C1N1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.Cl.O.O=C([O-])O.O=C([O-])[O-].[K+].[K+] | COC1=CC=CC=C1N1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.O=C([O-])O | CCO.CN(C)C(=O)C1=CC=CN=C1Cl.COC1=CC=CC=C1N1CCN(CCCN)CC1.Cl.O.O=C([O-])[O-].[K+] |
97,901 | CCO.COC1=CC=CC=C1N1CCN(CCCN[C:1]2([Cl:2])C(C(=O)N(C)C)=CC=C[N-:3]2)CC1.Cl.O.O=C([O-])O.O=C([O-])[O-].[K+].[K+]|(3, 1);((1, 2), 2) | train | flower_new | train_99995 | 3 | 6 | 2 | true | CCO.COC1=CC=CC=C1N1CCN(CCCN[C:1]2([Cl:2])C(C(=O)N(C)C)=CC=C[N-:3]2)CC1.Cl.O.O=C([O-])O.O=C([O-])[O-].[K+].[K+]|(3, 1);((1, 2), 2) | CCO.COC1=CC=CC=C1N1CCN(CCCNC2(Cl)[N-]C=CC=C2C(=O)N(C)C)CC1.Cl.O.O=C([O-])O.O=C([O-])[O-].[K+].[K+] | CCO.COC1=CC=CC=C1N1CCN(CCCNC2=NC=CC=C2C(=O)N(C)C)CC1.Cl.O.O=C([O-])O.O=C([O-])[O-].[Cl-].[K+].[K+] | COC1=CC=CC=C1N1CCN(CCCN[C:1]2([Cl:2])C(C(=O)N(C)C)=CC=C[N-:3]2)CC1|(3, 1);((1, 2), 2) | COC1=CC=CC=C1N1CCN(CCCNC2(Cl)[N-]C=CC=C2C(=O)N(C)C)CC1 | COC1=CC=CC=C1N1CCN(CCCNC2=NC=CC=C2C(=O)N(C)C)CC1.[Cl-] | CCO.COC1=CC=CC=C1N1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.Cl.O.O=C([O-])O.O=C([O-])[O-].[K+].[K+] | COC1=CC=CC=C1N1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.O=C([O-])O | CCO.CN(C)C(=O)C1=CC=CN=C1Cl.COC1=CC=CC=C1N1CCN(CCCN)CC1.COC1=CC=CC=C1N1CCN(CCCNC2(Cl)[N-]C=CC=C2C(=O)N(C)C)CC1.Cl.O.O=C([O-])O.O=C([O-])[O-].[K+] |
97,901 | CCO.COC1=CC=CC=C1N1CCN(CCCN[C:1]2([Cl:2])[N:3]=[CH:4][CH:5]=[CH:6][C-:7]2C(=O)N(C)C)CC1.Cl.O.O=C([O-])O.O=C([O-])[O-].[K+].[K+]|(7, 6);((6, 5), 4);((4, 3), 1);((1, 2), 2) | train | flower_new | train_99995 | 2 | 6 | 3 | true | CCO.COC1=CC=CC=C1N1CCN(CCCN[C:1]2([Cl:2])[N:3]=[CH:4][CH:5]=[CH:6][C-:7]2C(=O)N(C)C)CC1.Cl.O.O=C([O-])O.O=C([O-])[O-].[K+].[K+]|(7, 6);((6, 5), 4);((4, 3), 1);((1, 2), 2) | CCO.COC1=CC=CC=C1N1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.Cl.O.O=C([O-])O.O=C([O-])[O-].[K+].[K+] | CCO.COC1=CC=CC=C1N1CCN(CCCNC2=NC=CC=C2C(=O)N(C)C)CC1.Cl.O.O=C([O-])O.O=C([O-])[O-].[Cl-].[K+].[K+] | COC1=CC=CC=C1N1CCN(CCCN[C:1]2([Cl:2])[N:3]=[CH:4][CH:5]=[CH:6][C-:7]2C(=O)N(C)C)CC1|(7, 6);((6, 5), 4);((4, 3), 1);((1, 2), 2) | COC1=CC=CC=C1N1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1 | COC1=CC=CC=C1N1CCN(CCCNC2=NC=CC=C2C(=O)N(C)C)CC1.[Cl-] | CCO.COC1=CC=CC=C1N1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.Cl.O.O=C([O-])O.O=C([O-])[O-].[K+].[K+] | COC1=CC=CC=C1N1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.O=C([O-])O | CCO.CN(C)C(=O)C1=CC=CN=C1Cl.COC1=CC=CC=C1N1CCN(CCCN)CC1.COC1=CC=CC=C1N1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.Cl.O.O=C([O-])O.O=C([O-])[O-].[K+] |
97,901 | CCO.COC1=CC=CC=C1N1CCN(CCC[NH+:1](C2(Cl)[N-]C=CC=C2C(=O)N(C)C)[H:2])CC1.Cl.O.O=C([O-])[O-:3].O=C([O-])[O-].[K+].[K+]|(3, 2);((2, 1), 1) | train | flower_new | train_99995 | 1 | 6 | 4 | true | CCO.COC1=CC=CC=C1N1CCN(CCC[NH+:1](C2(Cl)[N-]C=CC=C2C(=O)N(C)C)[H:2])CC1.Cl.O.O=C([O-])[O-:3].O=C([O-])[O-].[K+].[K+]|(3, 2);((2, 1), 1) | CCO.COC1=CC=CC=C1N1CCN(CCC[NH2+]C2(Cl)[N-]C=CC=C2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].O=C([O-])[O-].[K+].[K+] | CCO.COC1=CC=CC=C1N1CCN(CCCNC2(Cl)[N-]C=CC=C2C(=O)N(C)C)CC1.Cl.O.O=C([O-])O.O=C([O-])[O-].[K+].[K+] | COC1=CC=CC=C1N1CCN(CCC[NH+:1](C2(Cl)[N-]C=CC=C2C(=O)N(C)C)[H:2])CC1.O=C([O-])[O-:3]|(3, 2);((2, 1), 1) | COC1=CC=CC=C1N1CCN(CCC[NH2+]C2(Cl)[N-]C=CC=C2C(=O)N(C)C)CC1.O=C([O-])[O-] | COC1=CC=CC=C1N1CCN(CCCNC2(Cl)[N-]C=CC=C2C(=O)N(C)C)CC1.O=C([O-])O | CCO.COC1=CC=CC=C1N1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.Cl.O.O=C([O-])O.O=C([O-])[O-].[K+].[K+] | COC1=CC=CC=C1N1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.O=C([O-])O | CCO.CN(C)C(=O)C1=CC=CN=C1Cl.COC1=CC=CC=C1N1CCN(CCCN)CC1.COC1=CC=CC=C1N1CCN(CCC[NH2+]C2(Cl)[N-]C=CC=C2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].[K+] |
97,901 | CCO.COC1=CC=CC=C1N1CCN(CCC[NH+:1](C2(Cl)N=CC=C[C-]2C(=O)N(C)C)[H:2])CC1.Cl.O.O=C([O-])[O-:3].O=C([O-])[O-].[K+].[K+]|(3, 2);((2, 1), 1) | train | flower_new | train_99995 | 0 | 6 | 5 | true | CCO.COC1=CC=CC=C1N1CCN(CCC[NH+:1](C2(Cl)N=CC=C[C-]2C(=O)N(C)C)[H:2])CC1.Cl.O.O=C([O-])[O-:3].O=C([O-])[O-].[K+].[K+]|(3, 2);((2, 1), 1) | CCO.COC1=CC=CC=C1N1CCN(CCC[NH2+]C2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].O=C([O-])[O-].[K+].[K+] | CCO.COC1=CC=CC=C1N1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.Cl.O.O=C([O-])O.O=C([O-])[O-].[K+].[K+] | COC1=CC=CC=C1N1CCN(CCC[NH+:1](C2(Cl)N=CC=C[C-]2C(=O)N(C)C)[H:2])CC1.O=C([O-])[O-:3]|(3, 2);((2, 1), 1) | COC1=CC=CC=C1N1CCN(CCC[NH2+]C2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.O=C([O-])[O-] | COC1=CC=CC=C1N1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.O=C([O-])O | CCO.COC1=CC=CC=C1N1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.Cl.O.O=C([O-])O.O=C([O-])[O-].[K+].[K+] | COC1=CC=CC=C1N1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.O=C([O-])O | CCO.CN(C)C(=O)C1=CC=CN=C1Cl.COC1=CC=CC=C1N1CCN(CCCN)CC1.COC1=CC=CC=C1N1CCN(CCC[NH2+]C2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].[K+] |
97,902 | CCO.CN(C)C(=O)C1=CC=C[N:1]=[C:2]1Cl.COC1=CC=CC=C1N1CCN(CCC[NH2:3])CC1.Cl.O.O=C([O-])[O-].[K+].[K+]|(3, 2);((2, 1), 1) | train | flower_new | train_99996 | 6 | 7 | 0 | true | CCO.CN(C)C(=O)C1=CC=C[N:1]=[C:2]1Cl.COC1=CC=CC=C1N1CCN(CCC[NH2:3])CC1.Cl.O.O=C([O-])[O-].[K+].[K+]|(3, 2);((2, 1), 1) | CCO.CN(C)C(=O)C1=CC=CN=C1Cl.COC1=CC=CC=C1N1CCN(CCCN)CC1.Cl.O.O=C([O-])[O-].[K+].[K+] | CCO.COC1=CC=CC=C1N1CCN(CCC[NH2+]C2(Cl)[N-]C=CC=C2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].[K+].[K+] | CN(C)C(=O)C1=CC=C[N:1]=[C:2]1Cl.COC1=CC=CC=C1N1CCN(CCC[NH2:3])CC1|(3, 2);((2, 1), 1) | CN(C)C(=O)C1=CC=CN=C1Cl.COC1=CC=CC=C1N1CCN(CCCN)CC1 | COC1=CC=CC=C1N1CCN(CCC[NH2+]C2(Cl)[N-]C=CC=C2C(=O)N(C)C)CC1 | CCO.COC1=CC=CC=C1[NH+]1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].[K+].[K+] | COC1=CC=CC=C1[NH+]1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1 | CCO.CN(C)C(=O)C1=CC=CN=C1Cl.COC1=CC=CC=C1N1CCN(CCCN)CC1.Cl.O.O=C([O-])[O-].[K+] |
97,902 | CCO.CN(C)C(=O)[C:1]1=[CH:2][CH:3]=[CH:4][N:5]=[C:6]1Cl.COC1=CC=CC=C1N1CCN(CCC[NH2:7])CC1.Cl.O.O=C([O-])[O-].[K+].[K+]|(7, 6);((6, 5), 4);((4, 3), 2);((2, 1), 1) | train | flower_new | train_99996 | 5 | 7 | 1 | true | CCO.CN(C)C(=O)[C:1]1=[CH:2][CH:3]=[CH:4][N:5]=[C:6]1Cl.COC1=CC=CC=C1N1CCN(CCC[NH2:7])CC1.Cl.O.O=C([O-])[O-].[K+].[K+]|(7, 6);((6, 5), 4);((4, 3), 2);((2, 1), 1) | CCO.CN(C)C(=O)C1=CC=CN=C1Cl.COC1=CC=CC=C1N1CCN(CCCN)CC1.Cl.O.O=C([O-])[O-].[K+].[K+] | CCO.COC1=CC=CC=C1N1CCN(CCC[NH2+]C2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].[K+].[K+] | CN(C)C(=O)[C:1]1=[CH:2][CH:3]=[CH:4][N:5]=[C:6]1Cl.COC1=CC=CC=C1N1CCN(CCC[NH2:7])CC1|(7, 6);((6, 5), 4);((4, 3), 2);((2, 1), 1) | CN(C)C(=O)C1=CC=CN=C1Cl.COC1=CC=CC=C1N1CCN(CCCN)CC1 | COC1=CC=CC=C1N1CCN(CCC[NH2+]C2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1 | CCO.COC1=CC=CC=C1[NH+]1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].[K+].[K+] | COC1=CC=CC=C1[NH+]1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1 | CCO.CN(C)C(=O)C1=CC=CN=C1Cl.COC1=CC=CC=C1N1CCN(CCCN)CC1.Cl.O.O=C([O-])[O-].[K+] |
97,902 | CCO.COC1=CC=CC=C1[NH+]1CCN(CCCN[C:1]2([Cl:2])C(C(=O)N(C)C)=CC=C[N-:3]2)CC1.Cl.O.O=C([O-])[O-].[K+].[K+]|(3, 1);((1, 2), 2) | train | flower_new | train_99996 | 4 | 7 | 2 | true | CCO.COC1=CC=CC=C1[NH+]1CCN(CCCN[C:1]2([Cl:2])C(C(=O)N(C)C)=CC=C[N-:3]2)CC1.Cl.O.O=C([O-])[O-].[K+].[K+]|(3, 1);((1, 2), 2) | CCO.COC1=CC=CC=C1[NH+]1CCN(CCCNC2(Cl)[N-]C=CC=C2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].[K+].[K+] | CCO.COC1=CC=CC=C1[NH+]1CCN(CCCNC2=NC=CC=C2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].[Cl-].[K+].[K+] | COC1=CC=CC=C1[NH+]1CCN(CCCN[C:1]2([Cl:2])C(C(=O)N(C)C)=CC=C[N-:3]2)CC1|(3, 1);((1, 2), 2) | COC1=CC=CC=C1[NH+]1CCN(CCCNC2(Cl)[N-]C=CC=C2C(=O)N(C)C)CC1 | COC1=CC=CC=C1[NH+]1CCN(CCCNC2=NC=CC=C2C(=O)N(C)C)CC1.[Cl-] | CCO.COC1=CC=CC=C1[NH+]1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].[K+].[K+] | COC1=CC=CC=C1[NH+]1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1 | CCO.CN(C)C(=O)C1=CC=CN=C1Cl.COC1=CC=CC=C1N1CCN(CCCN)CC1.COC1=CC=CC=C1[NH+]1CCN(CCCNC2(Cl)[N-]C=CC=C2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].[K+] |
97,902 | CCO.COC1=CC=CC=C1[NH+]1CCN(CCCN[C:1]2([Cl:2])[N:3]=[CH:4][CH:5]=[CH:6][C-:7]2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].[K+].[K+]|(7, 6);((6, 5), 4);((4, 3), 1);((1, 2), 2) | train | flower_new | train_99996 | 3 | 7 | 3 | true | CCO.COC1=CC=CC=C1[NH+]1CCN(CCCN[C:1]2([Cl:2])[N:3]=[CH:4][CH:5]=[CH:6][C-:7]2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].[K+].[K+]|(7, 6);((6, 5), 4);((4, 3), 1);((1, 2), 2) | CCO.COC1=CC=CC=C1[NH+]1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].[K+].[K+] | CCO.COC1=CC=CC=C1[NH+]1CCN(CCCNC2=NC=CC=C2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].[Cl-].[K+].[K+] | COC1=CC=CC=C1[NH+]1CCN(CCCN[C:1]2([Cl:2])[N:3]=[CH:4][CH:5]=[CH:6][C-:7]2C(=O)N(C)C)CC1|(7, 6);((6, 5), 4);((4, 3), 1);((1, 2), 2) | COC1=CC=CC=C1[NH+]1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1 | COC1=CC=CC=C1[NH+]1CCN(CCCNC2=NC=CC=C2C(=O)N(C)C)CC1.[Cl-] | CCO.COC1=CC=CC=C1[NH+]1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].[K+].[K+] | COC1=CC=CC=C1[NH+]1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1 | CCO.CN(C)C(=O)C1=CC=CN=C1Cl.COC1=CC=CC=C1N1CCN(CCCN)CC1.COC1=CC=CC=C1[NH+]1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].[K+] |
97,902 | CCO.COC1=CC=CC=C1[N+:1]1([H:2])CCN(CCCNC2=NC=CC=C2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-:3].[Cl-].[K+].[K+]|(3, 2);((2, 1), 1) | train | flower_new | train_99996 | 2 | 7 | 4 | true | CCO.COC1=CC=CC=C1[N+:1]1([H:2])CCN(CCCNC2=NC=CC=C2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-:3].[Cl-].[K+].[K+]|(3, 2);((2, 1), 1) | CCO.COC1=CC=CC=C1[NH+]1CCN(CCCNC2=NC=CC=C2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].[Cl-].[K+].[K+] | CCO.COC1=CC=CC=C1N1CCN(CCCNC2=NC=CC=C2C(=O)N(C)C)CC1.Cl.O.O=C([O-])O.[Cl-].[K+].[K+] | COC1=CC=CC=C1[N+:1]1([H:2])CCN(CCCNC2=NC=CC=C2C(=O)N(C)C)CC1.O=C([O-])[O-:3]|(3, 2);((2, 1), 1) | COC1=CC=CC=C1[NH+]1CCN(CCCNC2=NC=CC=C2C(=O)N(C)C)CC1.O=C([O-])[O-] | COC1=CC=CC=C1N1CCN(CCCNC2=NC=CC=C2C(=O)N(C)C)CC1.O=C([O-])O | CCO.COC1=CC=CC=C1[NH+]1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].[K+].[K+] | COC1=CC=CC=C1[NH+]1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1 | CCO.CN(C)C(=O)C1=CC=CN=C1Cl.COC1=CC=CC=C1N1CCN(CCCN)CC1.COC1=CC=CC=C1[NH+]1CCN(CCCNC2=NC=CC=C2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].[Cl-].[K+] |
97,902 | CCO.COC1=CC=CC=C1[N:1]1CCN(CCC[NH+:2](C2(Cl)[N-]C=CC=C2C(=O)N(C)C)[H:3])CC1.Cl.O.O=C([O-])[O-].[K+].[K+]|(1, 3);((3, 2), 2) | train | flower_new | train_99996 | 1 | 7 | 5 | true | CCO.COC1=CC=CC=C1[N:1]1CCN(CCC[NH+:2](C2(Cl)[N-]C=CC=C2C(=O)N(C)C)[H:3])CC1.Cl.O.O=C([O-])[O-].[K+].[K+]|(1, 3);((3, 2), 2) | CCO.COC1=CC=CC=C1N1CCN(CCC[NH2+]C2(Cl)[N-]C=CC=C2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].[K+].[K+] | CCO.COC1=CC=CC=C1[NH+]1CCN(CCCNC2(Cl)[N-]C=CC=C2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].[K+].[K+] | COC1=CC=CC=C1[N:1]1CCN(CCC[NH+:2](C2(Cl)[N-]C=CC=C2C(=O)N(C)C)[H:3])CC1|(1, 3);((3, 2), 2) | COC1=CC=CC=C1N1CCN(CCC[NH2+]C2(Cl)[N-]C=CC=C2C(=O)N(C)C)CC1 | COC1=CC=CC=C1[NH+]1CCN(CCCNC2(Cl)[N-]C=CC=C2C(=O)N(C)C)CC1 | CCO.COC1=CC=CC=C1[NH+]1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].[K+].[K+] | COC1=CC=CC=C1[NH+]1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1 | CCO.CN(C)C(=O)C1=CC=CN=C1Cl.COC1=CC=CC=C1N1CCN(CCCN)CC1.COC1=CC=CC=C1N1CCN(CCC[NH2+]C2(Cl)[N-]C=CC=C2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].[K+] |
97,902 | CCO.COC1=CC=CC=C1[N:1]1CCN(CCC[NH+:2](C2(Cl)N=CC=C[C-]2C(=O)N(C)C)[H:3])CC1.Cl.O.O=C([O-])[O-].[K+].[K+]|(1, 3);((3, 2), 2) | train | flower_new | train_99996 | 0 | 7 | 6 | true | CCO.COC1=CC=CC=C1[N:1]1CCN(CCC[NH+:2](C2(Cl)N=CC=C[C-]2C(=O)N(C)C)[H:3])CC1.Cl.O.O=C([O-])[O-].[K+].[K+]|(1, 3);((3, 2), 2) | CCO.COC1=CC=CC=C1N1CCN(CCC[NH2+]C2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].[K+].[K+] | CCO.COC1=CC=CC=C1[NH+]1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].[K+].[K+] | COC1=CC=CC=C1[N:1]1CCN(CCC[NH+:2](C2(Cl)N=CC=C[C-]2C(=O)N(C)C)[H:3])CC1|(1, 3);((3, 2), 2) | COC1=CC=CC=C1N1CCN(CCC[NH2+]C2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1 | COC1=CC=CC=C1[NH+]1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1 | CCO.COC1=CC=CC=C1[NH+]1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].[K+].[K+] | COC1=CC=CC=C1[NH+]1CCN(CCCNC2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1 | CCO.CN(C)C(=O)C1=CC=CN=C1Cl.COC1=CC=CC=C1N1CCN(CCCN)CC1.COC1=CC=CC=C1N1CCN(CCC[NH2+]C2(Cl)N=CC=C[C-]2C(=O)N(C)C)CC1.Cl.O.O=C([O-])[O-].[K+] |
97,903 | C1=CC=C([P:1](C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)[N:2]=[N:3]C(=O)OC(C)C.NC1=NC=NC2=C1C(I)=NN2|(1, 2);((2, 3), 3) | train | flower_new | train_99997 | 8 | 9 | 0 | true | C1=CC=C([P:1](C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)[N:2]=[N:3]C(=O)OC(C)C.NC1=NC=NC2=C1C(I)=NN2|(1, 2);((2, 3), 3) | C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)N=NC(=O)OC(C)C.NC1=NC=NC2=C1C(I)=NN2 | C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)[N-]N(C(=O)OC(C)C)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=NN2 | C1=CC=C([P:1](C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC(C)OC(=O)[N:2]=[N:3]C(=O)OC(C)C|(1, 2);((2, 3), 3) | C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC(C)OC(=O)N=NC(=O)OC(C)C | CC(C)OC(=O)[N-]N(C(=O)OC(C)C)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C1CCOC1.C1CC[OH+]C1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=N[N-]2 | C1CC[OH+]C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)N=NC(=O)OC(C)C.NC1=NC=NC2=C1C(I)=NN2 |
97,903 | C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)N([P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[N-:1]C(=O)OC(C)C.NC1=NC=NC2=C1C(I)=N[N:2]2[H:3]|(1, 3);((3, 2), 2) | train | flower_new | train_99997 | 7 | 9 | 1 | true | C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)N([P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[N-:1]C(=O)OC(C)C.NC1=NC=NC2=C1C(I)=N[N:2]2[H:3]|(1, 3);((3, 2), 2) | C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)[N-]N(C(=O)OC(C)C)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=NN2 | C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)NN(C(=O)OC(C)C)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=N[N-]2 | CC(C)OC(=O)N([P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[N-:1]C(=O)OC(C)C.NC1=NC=NC2=C1C(I)=N[N:2]2[H:3]|(1, 3);((3, 2), 2) | CC(C)OC(=O)[N-]N(C(=O)OC(C)C)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=NN2 | CC(C)OC(=O)NN(C(=O)OC(C)C)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=N[N-]2 | C1CCOC1.C1CC[OH+]C1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=N[N-]2 | C1CC[OH+]C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)N=NC(=O)OC(C)C.CC(C)OC(=O)[N-]N(C(=O)OC(C)C)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=NN2 |
97,903 | C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)N[N:1](C(=O)OC(C)C)P(OC1CCC[N+:2](C(=O)OC(C)(C)C)([H:3])C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=N[N-]2|(1, 3);((3, 2), 2) | train | flower_new | train_99997 | 6 | 9 | 2 | true | C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)N[N:1](C(=O)OC(C)C)P(OC1CCC[N+:2](C(=O)OC(C)(C)C)([H:3])C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=N[N-]2|(1, 3);((3, 2), 2) | C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P(OC1CCC[NH+](C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=N[N-]2 | C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)N[NH+](C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=N[N-]2 | CC(C)OC(=O)N[N:1](C(=O)OC(C)C)P(OC1CCC[N+:2](C(=O)OC(C)(C)C)([H:3])C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1|(1, 3);((3, 2), 2) | CC(C)OC(=O)NN(C(=O)OC(C)C)P(OC1CCC[NH+](C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | CC(C)OC(=O)N[NH+](C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C1CCOC1.C1CC[OH+]C1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=N[N-]2 | C1CC[OH+]C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)N=NC(=O)OC(C)C.CC(C)OC(=O)NN(C(=O)OC(C)C)P(OC1CCC[NH+](C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=NN2.NC1=NC=NC2=C1C(I)=N[N-]2 |
97,903 | C1CCOC1.C1CC[O+:1]([H:2])C1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)N[N:3](C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=N[N-]2|(3, 2);((2, 1), 1) | train | flower_new | train_99997 | 5 | 9 | 3 | true | C1CCOC1.C1CC[O+:1]([H:2])C1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)N[N:3](C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=N[N-]2|(3, 2);((2, 1), 1) | C1CCOC1.C1CC[OH+]C1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=N[N-]2 | C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)N[NH+](C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=N[N-]2 | C1CC[O+:1]([H:2])C1.CC(C)OC(=O)N[N:3](C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1|(3, 2);((2, 1), 1) | C1CC[OH+]C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C1CCOC1.CC(C)OC(=O)N[NH+](C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C1CCOC1.C1CC[OH+]C1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=N[N-]2 | C1CC[OH+]C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1CCOC1.C1CC[OH+]C1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)N=NC(=O)OC(C)C.CC(C)OC(=O)NN(C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=NN2.NC1=NC=NC2=C1C(I)=N[N-]2 |
97,903 | C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)N[NH+:1](C(=O)OC(C)C)[P:2](OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=N[N-]2|((2, 1), 1) | train | flower_new | train_99997 | 4 | 9 | 4 | true | C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)N[NH+:1](C(=O)OC(C)C)[P:2](OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=N[N-]2|((2, 1), 1) | C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)N[NH+](C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=N[N-]2 | C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)(C)OC(=O)N1CCCC(O[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C1.CC(C)OC(=O)NNC(=O)OC(C)C.NC1=NC=NC2=C1C(I)=N[N-]2 | CC(C)OC(=O)N[NH+:1](C(=O)OC(C)C)[P:2](OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1|((2, 1), 1) | CC(C)OC(=O)N[NH+](C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | CC(C)(C)OC(=O)N1CCCC(O[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C1.CC(C)OC(=O)NNC(=O)OC(C)C | C1CCOC1.C1CC[OH+]C1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=N[N-]2 | C1CC[OH+]C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)N=NC(=O)OC(C)C.CC(C)OC(=O)N[NH+](C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=NN2.NC1=NC=NC2=C1C(I)=N[N-]2 |
97,903 | C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)(C)OC(=O)N1CCCC([OH:1])C1.CC(C)OC(=O)NN(C(=O)OC(C)C)[P+:2](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=N[N-]2|(1, 2) | train | flower_new | train_99997 | 3 | 9 | 5 | true | C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)(C)OC(=O)N1CCCC([OH:1])C1.CC(C)OC(=O)NN(C(=O)OC(C)C)[P+:2](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=N[N-]2|(1, 2) | C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)NN(C(=O)OC(C)C)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=N[N-]2 | C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P([OH+]C1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=N[N-]2 | CC(C)(C)OC(=O)N1CCCC([OH:1])C1.CC(C)OC(=O)NN(C(=O)OC(C)C)[P+:2](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1|(1, 2) | CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)NN(C(=O)OC(C)C)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | CC(C)OC(=O)NN(C(=O)OC(C)C)P([OH+]C1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C1CCOC1.C1CC[OH+]C1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=N[N-]2 | C1CC[OH+]C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)N=NC(=O)OC(C)C.CC(C)OC(=O)NN(C(=O)OC(C)C)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=NN2.NC1=NC=NC2=C1C(I)=N[N-]2 |
97,903 | C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)(C)OC(=O)N1CCC[CH:1]([O:2][P+:3](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C1.CC(C)OC(=O)NNC(=O)OC(C)C.NC1=NC=NC2=C1C(I)=N[N-:4]2|(4, 1);((1, 2), 3) | train | flower_new | train_99997 | 2 | 9 | 6 | true | C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)(C)OC(=O)N1CCC[CH:1]([O:2][P+:3](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C1.CC(C)OC(=O)NNC(=O)OC(C)C.NC1=NC=NC2=C1C(I)=N[N-:4]2|(4, 1);((1, 2), 3) | C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)(C)OC(=O)N1CCCC(O[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C1.CC(C)OC(=O)NNC(=O)OC(C)C.NC1=NC=NC2=C1C(I)=N[N-]2 | C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(N2N=C(I)C3=C2N=CN=C3N)C1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)NNC(=O)OC(C)C.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | CC(C)(C)OC(=O)N1CCC[CH:1]([O:2][P+:3](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C1.NC1=NC=NC2=C1C(I)=N[N-:4]2|(4, 1);((1, 2), 3) | CC(C)(C)OC(=O)N1CCCC(O[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C1.NC1=NC=NC2=C1C(I)=N[N-]2 | CC(C)(C)OC(=O)N1CCCC(N2N=C(I)C3=C2N=CN=C3N)C1.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C1CCOC1.C1CC[OH+]C1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=N[N-]2 | C1CC[OH+]C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)(C)OC(=O)N1CCCC(O[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C1.CC(C)OC(=O)N=NC(=O)OC(C)C.CC(C)OC(=O)NNC(=O)OC(C)C.NC1=NC=NC2=C1C(I)=NN2.NC1=NC=NC2=C1C(I)=N[N-]2 |
97,903 | C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)[O+:1](C1CCC[N:2](C(=O)OC(C)(C)C)C1)[H:3].NC1=NC=NC2=C1C(I)=N[N-]2|(2, 3);((3, 1), 1) | train | flower_new | train_99997 | 1 | 9 | 7 | true | C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)[O+:1](C1CCC[N:2](C(=O)OC(C)(C)C)C1)[H:3].NC1=NC=NC2=C1C(I)=N[N-]2|(2, 3);((3, 1), 1) | C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P([OH+]C1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=N[N-]2 | C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P(OC1CCC[NH+](C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=N[N-]2 | CC(C)OC(=O)NN(C(=O)OC(C)C)P(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)[O+:1](C1CCC[N:2](C(=O)OC(C)(C)C)C1)[H:3]|(2, 3);((3, 1), 1) | CC(C)OC(=O)NN(C(=O)OC(C)C)P([OH+]C1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | CC(C)OC(=O)NN(C(=O)OC(C)C)P(OC1CCC[NH+](C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C1CCOC1.C1CC[OH+]C1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=N[N-]2 | C1CC[OH+]C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)N=NC(=O)OC(C)C.CC(C)OC(=O)NN(C(=O)OC(C)C)P([OH+]C1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=NN2.NC1=NC=NC2=C1C(I)=N[N-]2 |
97,903 | C1CCOC1.C1CC[O:1]C1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)[O+:2](C1CCCN(C(=O)OC(C)(C)C)C1)[H:3].NC1=NC=NC2=C1C(I)=N[N-]2|(1, 3);((3, 2), 2) | train | flower_new | train_99997 | 0 | 9 | 8 | true | C1CCOC1.C1CC[O:1]C1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)[O+:2](C1CCCN(C(=O)OC(C)(C)C)C1)[H:3].NC1=NC=NC2=C1C(I)=N[N-]2|(1, 3);((3, 2), 2) | C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P([OH+]C1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=N[N-]2 | C1CCOC1.C1CC[OH+]C1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=N[N-]2 | C1CC[O:1]C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)[O+:2](C1CCCN(C(=O)OC(C)(C)C)C1)[H:3]|(1, 3);((3, 2), 2) | C1CCOC1.CC(C)OC(=O)NN(C(=O)OC(C)C)P([OH+]C1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C1CC[OH+]C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C1CCOC1.C1CC[OH+]C1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=N[N-]2 | C1CC[OH+]C1.CC(C)OC(=O)NN(C(=O)OC(C)C)P(OC1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1CCOC1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)OC(=O)N=NC(=O)OC(C)C.CC(C)OC(=O)NN(C(=O)OC(C)C)P([OH+]C1CCCN(C(=O)OC(C)(C)C)C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.NC1=NC=NC2=C1C(I)=NN2.NC1=NC=NC2=C1C(I)=N[N-]2 |
97,904 | CC(C)(C)C1=CC=C(O)C([NH2:1])=C1.CCN(CC)CC.CN(C)C=O.FC(F)(F)C1=C([C:2](Cl)=[O:3])C=C(Cl)N=C1.O|(1, 2);((2, 3), 3) | train | flower_new | train_99998 | 2 | 3 | 0 | true | CC(C)(C)C1=CC=C(O)C([NH2:1])=C1.CCN(CC)CC.CN(C)C=O.FC(F)(F)C1=C([C:2](Cl)=[O:3])C=C(Cl)N=C1.O|(1, 2);((2, 3), 3) | CC(C)(C)C1=CC=C(O)C(N)=C1.CCN(CC)CC.CN(C)C=O.O.O=C(Cl)C1=C(C(F)(F)F)C=NC(Cl)=C1 | CC(C)(C)C1=CC=C(O)C([NH2+]C([O-])(Cl)C2=C(C(F)(F)F)C=NC(Cl)=C2)=C1.CCN(CC)CC.CN(C)C=O.O | CC(C)(C)C1=CC=C(O)C([NH2:1])=C1.FC(F)(F)C1=C([C:2](Cl)=[O:3])C=C(Cl)N=C1|(1, 2);((2, 3), 3) | CC(C)(C)C1=CC=C(O)C(N)=C1.O=C(Cl)C1=C(C(F)(F)F)C=NC(Cl)=C1 | CC(C)(C)C1=CC=C(O)C([NH2+]C([O-])(Cl)C2=C(C(F)(F)F)C=NC(Cl)=C2)=C1 | CC(C)(C)C1=CC=C(O)C(NC(=O)C2=C(C(F)(F)F)C=NC(Cl)=C2)=C1.CC[NH+](CC)CC.CN(C)C=O.O.[Cl-] | CC(C)(C)C1=CC=C(O)C(NC(=O)C2=C(C(F)(F)F)C=NC(Cl)=C2)=C1.CC[NH+](CC)CC | CC(C)(C)C1=CC=C(O)C(N)=C1.CCN(CC)CC.CN(C)C=O.O.O=C(Cl)C1=C(C(F)(F)F)C=NC(Cl)=C1 |
97,904 | CC(C)(C)C1=CC=C(O)C([NH2+][C:1](C2=C(C(F)(F)F)C=NC(Cl)=C2)([O-:2])[Cl:3])=C1.CCN(CC)CC.CN(C)C=O.O|(2, 1);((1, 3), 3) | train | flower_new | train_99998 | 1 | 3 | 1 | true | CC(C)(C)C1=CC=C(O)C([NH2+][C:1](C2=C(C(F)(F)F)C=NC(Cl)=C2)([O-:2])[Cl:3])=C1.CCN(CC)CC.CN(C)C=O.O|(2, 1);((1, 3), 3) | CC(C)(C)C1=CC=C(O)C([NH2+]C([O-])(Cl)C2=C(C(F)(F)F)C=NC(Cl)=C2)=C1.CCN(CC)CC.CN(C)C=O.O | CC(C)(C)C1=CC=C(O)C([NH2+]C(=O)C2=C(C(F)(F)F)C=NC(Cl)=C2)=C1.CCN(CC)CC.CN(C)C=O.O.[Cl-] | CC(C)(C)C1=CC=C(O)C([NH2+][C:1](C2=C(C(F)(F)F)C=NC(Cl)=C2)([O-:2])[Cl:3])=C1|(2, 1);((1, 3), 3) | CC(C)(C)C1=CC=C(O)C([NH2+]C([O-])(Cl)C2=C(C(F)(F)F)C=NC(Cl)=C2)=C1 | CC(C)(C)C1=CC=C(O)C([NH2+]C(=O)C2=C(C(F)(F)F)C=NC(Cl)=C2)=C1.[Cl-] | CC(C)(C)C1=CC=C(O)C(NC(=O)C2=C(C(F)(F)F)C=NC(Cl)=C2)=C1.CC[NH+](CC)CC.CN(C)C=O.O.[Cl-] | CC(C)(C)C1=CC=C(O)C(NC(=O)C2=C(C(F)(F)F)C=NC(Cl)=C2)=C1.CC[NH+](CC)CC | CC(C)(C)C1=CC=C(O)C(N)=C1.CC(C)(C)C1=CC=C(O)C([NH2+]C([O-])(Cl)C2=C(C(F)(F)F)C=NC(Cl)=C2)=C1.CCN(CC)CC.CN(C)C=O.O.O=C(Cl)C1=C(C(F)(F)F)C=NC(Cl)=C1 |
97,904 | CC(C)(C)C1=CC=C(O)C([NH+:1](C(=O)C2=C(C(F)(F)F)C=NC(Cl)=C2)[H:2])=C1.CC[N:3](CC)CC.CN(C)C=O.O.[Cl-]|(3, 2);((2, 1), 1) | train | flower_new | train_99998 | 0 | 3 | 2 | true | CC(C)(C)C1=CC=C(O)C([NH+:1](C(=O)C2=C(C(F)(F)F)C=NC(Cl)=C2)[H:2])=C1.CC[N:3](CC)CC.CN(C)C=O.O.[Cl-]|(3, 2);((2, 1), 1) | CC(C)(C)C1=CC=C(O)C([NH2+]C(=O)C2=C(C(F)(F)F)C=NC(Cl)=C2)=C1.CCN(CC)CC.CN(C)C=O.O.[Cl-] | CC(C)(C)C1=CC=C(O)C(NC(=O)C2=C(C(F)(F)F)C=NC(Cl)=C2)=C1.CC[NH+](CC)CC.CN(C)C=O.O.[Cl-] | CC(C)(C)C1=CC=C(O)C([NH+:1](C(=O)C2=C(C(F)(F)F)C=NC(Cl)=C2)[H:2])=C1.CC[N:3](CC)CC|(3, 2);((2, 1), 1) | CC(C)(C)C1=CC=C(O)C([NH2+]C(=O)C2=C(C(F)(F)F)C=NC(Cl)=C2)=C1.CCN(CC)CC | CC(C)(C)C1=CC=C(O)C(NC(=O)C2=C(C(F)(F)F)C=NC(Cl)=C2)=C1.CC[NH+](CC)CC | CC(C)(C)C1=CC=C(O)C(NC(=O)C2=C(C(F)(F)F)C=NC(Cl)=C2)=C1.CC[NH+](CC)CC.CN(C)C=O.O.[Cl-] | CC(C)(C)C1=CC=C(O)C(NC(=O)C2=C(C(F)(F)F)C=NC(Cl)=C2)=C1.CC[NH+](CC)CC | CC(C)(C)C1=CC=C(O)C(N)=C1.CC(C)(C)C1=CC=C(O)C([NH2+]C(=O)C2=C(C(F)(F)F)C=NC(Cl)=C2)=C1.CCN(CC)CC.CN(C)C=O.O.O=C(Cl)C1=C(C(F)(F)F)C=NC(Cl)=C1.[Cl-] |
97,905 | C#CCOC1=CC=C([C:1](OCC#C)=[O:2])C=C1F.CCO.Cl.[Na+].[OH-:3]|(3, 1);((1, 2), 2) | train | flower_new | train_99999 | 1 | 2 | 0 | true | C#CCOC1=CC=C([C:1](OCC#C)=[O:2])C=C1F.CCO.Cl.[Na+].[OH-:3]|(3, 1);((1, 2), 2) | C#CCOC(=O)C1=CC=C(OCC#C)C(F)=C1.CCO.Cl.[Na+].[OH-] | C#CCOC1=CC=C(C([O-])(O)OCC#C)C=C1F.CCO.Cl.[Na+] | C#CCOC1=CC=C([C:1](OCC#C)=[O:2])C=C1F.[OH-:3]|(3, 1);((1, 2), 2) | C#CCOC(=O)C1=CC=C(OCC#C)C(F)=C1.[OH-] | C#CCOC1=CC=C(C([O-])(O)OCC#C)C=C1F | C#CCOC1=CC=C(C(=O)O)C=C1F.C#CC[O-].CCO.Cl.[Na+] | C#CCOC1=CC=C(C(=O)O)C=C1F.C#CC[O-] | C#CCOC(=O)C1=CC=C(OCC#C)C(F)=C1.CCO.Cl.[Na+].[OH-] |
97,905 | C#CCOC1=CC=C([C:1](O)([O:2]CC#C)[O-:3])C=C1F.CCO.Cl.[Na+]|(3, 1);((1, 2), 2) | train | flower_new | train_99999 | 0 | 2 | 1 | true | C#CCOC1=CC=C([C:1](O)([O:2]CC#C)[O-:3])C=C1F.CCO.Cl.[Na+]|(3, 1);((1, 2), 2) | C#CCOC1=CC=C(C([O-])(O)OCC#C)C=C1F.CCO.Cl.[Na+] | C#CCOC1=CC=C(C(=O)O)C=C1F.C#CC[O-].CCO.Cl.[Na+] | C#CCOC1=CC=C([C:1](O)([O:2]CC#C)[O-:3])C=C1F|(3, 1);((1, 2), 2) | C#CCOC1=CC=C(C([O-])(O)OCC#C)C=C1F | C#CCOC1=CC=C(C(=O)O)C=C1F.C#CC[O-] | C#CCOC1=CC=C(C(=O)O)C=C1F.C#CC[O-].CCO.Cl.[Na+] | C#CCOC1=CC=C(C(=O)O)C=C1F.C#CC[O-] | C#CCOC(=O)C1=CC=C(OCC#C)C(F)=C1.C#CCOC1=CC=C(C([O-])(O)OCC#C)C=C1F.CCO.Cl.[Na+].[OH-] |
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