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SchwallerGroup
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pmechdb_elem

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split
stringclasses
1 value
source_db
stringclasses
1 value
step_idx_retro
int64
0
0
rxn_idx
int64
0
10.4k
mech_smi_ori
stringlengths
18
486
rxn_length
int64
1
1
step_idx_forward
int64
0
0
equ_with_last_step
bool
1 class
mech_smi_equ
stringlengths
18
486
elem_reac_equ
stringlengths
3
458
elem_prod_equ
stringlengths
3
450
mech_smi_min
stringlengths
18
237
elem_reac_min
stringlengths
3
209
elem_prod_min
stringlengths
3
205
rxn_prod_equ
stringlengths
3
450
rxn_prod_min
stringlengths
3
205
train
pmechdb_split_0
0
0
OCC=CCC1=C([NH2:1])C=CC=C1.[N:2]#[O+:3]|(1, 2);((2, 3), 3)
1
0
true
OCC=CCC1=C([NH2:1])C=CC=C1.[N:2]#[O+:3]|(1, 2);((2, 3), 3)
N#[O+].NC1=C(CC=CCO)C=CC=C1
O=N[NH2+]C1=C(CC=CCO)C=CC=C1
OCC=CCC1=C([NH2:1])C=CC=C1.[N:2]#[O+:3]|(1, 2);((2, 3), 3)
N#[O+].NC1=C(CC=CCO)C=CC=C1
O=N[NH2+]C1=C(CC=CCO)C=CC=C1
O=N[NH2+]C1=C(CC=CCO)C=CC=C1
O=N[NH2+]C1=C(CC=CCO)C=CC=C1
train
pmechdb_split_0
0
1
C1CC[NH:1]CC1.O=C(CNC(=O)OC[C:2]1([H:3])C2=C(C=CC=C2)C2=C1C=CC=C2)NC1=CC=C(Cl)C=C1I|(1, 3);((3, 2), 2)
1
0
true
C1CC[NH:1]CC1.O=C(CNC(=O)OC[C:2]1([H:3])C2=C(C=CC=C2)C2=C1C=CC=C2)NC1=CC=C(Cl)C=C1I|(1, 3);((3, 2), 2)
C1CCNCC1.O=C(CNC(=O)OCC1C2=C(C=CC=C2)C2=C1C=CC=C2)NC1=CC=C(Cl)C=C1I
C1CC[NH2+]CC1.O=C(CNC(=O)OC[C-]1C2=C(C=CC=C2)C2=C1C=CC=C2)NC1=CC=C(Cl)C=C1I
C1CC[NH:1]CC1.O=C(CNC(=O)OC[C:2]1([H:3])C2=C(C=CC=C2)C2=C1C=CC=C2)NC1=CC=C(Cl)C=C1I|(1, 3);((3, 2), 2)
C1CCNCC1.O=C(CNC(=O)OCC1C2=C(C=CC=C2)C2=C1C=CC=C2)NC1=CC=C(Cl)C=C1I
C1CC[NH2+]CC1.O=C(CNC(=O)OC[C-]1C2=C(C=CC=C2)C2=C1C=CC=C2)NC1=CC=C(Cl)C=C1I
C1CC[NH2+]CC1.O=C(CNC(=O)OC[C-]1C2=C(C=CC=C2)C2=C1C=CC=C2)NC1=CC=C(Cl)C=C1I
C1CC[NH2+]CC1.O=C(CNC(=O)OC[C-]1C2=C(C=CC=C2)C2=C1C=CC=C2)NC1=CC=C(Cl)C=C1I
train
pmechdb_split_0
0
2
C[C:1](N)([O-:2])[O:3]C|(2, 1);((1, 3), 3)
1
0
true
C[C:1](N)([O-:2])[O:3]C|(2, 1);((1, 3), 3)
COC(C)(N)[O-]
CC(N)=O.C[O-]
C[C:1](N)([O-:2])[O:3]C|(2, 1);((1, 3), 3)
COC(C)(N)[O-]
CC(N)=O.C[O-]
CC(N)=O.C[O-]
CC(N)=O.C[O-]
train
pmechdb_split_0
0
3
C1=CC=C([CH2:1][Br:2])C=C1.CCC[NH2:3]|(3, 1);((1, 2), 2)
1
0
true
C1=CC=C([CH2:1][Br:2])C=C1.CCC[NH2:3]|(3, 1);((1, 2), 2)
BrCC1=CC=CC=C1.CCCN
CCC[NH2+]CC1=CC=CC=C1.[Br-]
C1=CC=C([CH2:1][Br:2])C=C1.CCC[NH2:3]|(3, 1);((1, 2), 2)
BrCC1=CC=CC=C1.CCCN
CCC[NH2+]CC1=CC=CC=C1.[Br-]
CCC[NH2+]CC1=CC=CC=C1.[Br-]
CCC[NH2+]CC1=CC=CC=C1.[Br-]
train
pmechdb_split_0
0
4
C=[C+:1][CH2:2][Si-:3](C)(C)(C)OS(C)(=O)=O|((3, 2), 1)
1
0
true
C=[C+:1][CH2:2][Si-:3](C)(C)(C)OS(C)(=O)=O|((3, 2), 1)
C=[C+]C[Si-](C)(C)(C)OS(C)(=O)=O
C=C=C.C[Si](C)(C)OS(C)(=O)=O
C=[C+:1][CH2:2][Si-:3](C)(C)(C)OS(C)(=O)=O|((3, 2), 1)
C=[C+]C[Si-](C)(C)(C)OS(C)(=O)=O
C=C=C.C[Si](C)(C)OS(C)(=O)=O
C=C=C.C[Si](C)(C)OS(C)(=O)=O
C=C=C.C[Si](C)(C)OS(C)(=O)=O
train
pmechdb_split_0
0
5
CC[C:1](C)(C)[OH2+:2]|((1, 2), 2)
1
0
true
CC[C:1](C)(C)[OH2+:2]|((1, 2), 2)
CCC(C)(C)[OH2+]
CC[C+](C)C.O
CC[C:1](C)(C)[OH2+:2]|((1, 2), 2)
CCC(C)(C)[OH2+]
CC[C+](C)C.O
CC[C+](C)C.O
CC[C+](C)C.O
train
pmechdb_split_0
0
6
CC(=O)C(NC1([OH:1])CCC2(O)C3CC4=C(C=CC=C4)C2(CCN3C)C1)C(=O)N(CC1=CC=CC=C1)C(C)C.CC(=O)[O:2][H:3]|(1, 3);((3, 2), 2)
1
0
true
CC(=O)C(NC1([OH:1])CCC2(O)C3CC4=C(C=CC=C4)C2(CCN3C)C1)C(=O)N(CC1=CC=CC=C1)C(C)C.CC(=O)[O:2][H:3]|(1, 3);((3, 2), 2)
CC(=O)C(NC1(O)CCC2(O)C3CC4=C(C=CC=C4)C2(CCN3C)C1)C(=O)N(CC1=CC=CC=C1)C(C)C.CC(=O)O
CC(=O)C(NC1([OH2+])CCC2(O)C3CC4=C(C=CC=C4)C2(CCN3C)C1)C(=O)N(CC1=CC=CC=C1)C(C)C.CC(=O)[O-]
CC(=O)C(NC1([OH:1])CCC2(O)C3CC4=C(C=CC=C4)C2(CCN3C)C1)C(=O)N(CC1=CC=CC=C1)C(C)C.CC(=O)[O:2][H:3]|(1, 3);((3, 2), 2)
CC(=O)C(NC1(O)CCC2(O)C3CC4=C(C=CC=C4)C2(CCN3C)C1)C(=O)N(CC1=CC=CC=C1)C(C)C.CC(=O)O
CC(=O)C(NC1([OH2+])CCC2(O)C3CC4=C(C=CC=C4)C2(CCN3C)C1)C(=O)N(CC1=CC=CC=C1)C(C)C.CC(=O)[O-]
CC(=O)C(NC1([OH2+])CCC2(O)C3CC4=C(C=CC=C4)C2(CCN3C)C1)C(=O)N(CC1=CC=CC=C1)C(C)C.CC(=O)[O-]
CC(=O)C(NC1([OH2+])CCC2(O)C3CC4=C(C=CC=C4)C2(CCN3C)C1)C(=O)N(CC1=CC=CC=C1)C(C)C.CC(=O)[O-]
train
pmechdb_split_0
0
7
CC(CCC1CCCC1)[O+:1](S([O-])(Cl)Cl)[H:2].CC(CCC1CCCC1)[OH:3]|(3, 2);((2, 1), 1)
1
0
true
CC(CCC1CCCC1)[O+:1](S([O-])(Cl)Cl)[H:2].CC(CCC1CCCC1)[OH:3]|(3, 2);((2, 1), 1)
CC(CCC1CCCC1)[OH+]S([O-])(Cl)Cl.CC(O)CCC1CCCC1
CC(CCC1CCCC1)OS([O-])(Cl)Cl.CC([OH2+])CCC1CCCC1
CC(CCC1CCCC1)[O+:1](S([O-])(Cl)Cl)[H:2].CC(CCC1CCCC1)[OH:3]|(3, 2);((2, 1), 1)
CC(CCC1CCCC1)[OH+]S([O-])(Cl)Cl.CC(O)CCC1CCCC1
CC(CCC1CCCC1)OS([O-])(Cl)Cl.CC([OH2+])CCC1CCCC1
CC(CCC1CCCC1)OS([O-])(Cl)Cl.CC([OH2+])CCC1CCCC1
CC(CCC1CCCC1)OS([O-])(Cl)Cl.CC([OH2+])CCC1CCCC1
train
pmechdb_split_0
0
8
CCOC(=O)NN=C(O)OCC.CCOC(=O)NNC(=O)OCC.N#C[CH:1](C1=CC=CC=C1)[O:2][P+:3](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.O=C(CC1=CC=C([N+](=O)[O-])C=C1)[O-:4]|(4, 1);((1, 2), 3)
1
0
true
CCOC(=O)NN=C(O)OCC.CCOC(=O)NNC(=O)OCC.N#C[CH:1](C1=CC=CC=C1)[O:2][P+:3](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.O=C(CC1=CC=C([N+](=O)[O-])C=C1)[O-:4]|(4, 1);((1, 2), 3)
CCOC(=O)NN=C(O)OCC.CCOC(=O)NNC(=O)OCC.N#CC(O[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1.O=C([O-])CC1=CC=C([N+](=O)[O-])C=C1
CCOC(=O)NN=C(O)OCC.CCOC(=O)NNC(=O)OCC.N#CC(OC(=O)CC1=CC=C([N+](=O)[O-])C=C1)C1=CC=CC=C1.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
N#C[CH:1](C1=CC=CC=C1)[O:2][P+:3](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.O=C(CC1=CC=C([N+](=O)[O-])C=C1)[O-:4]|(4, 1);((1, 2), 3)
N#CC(O[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1.O=C([O-])CC1=CC=C([N+](=O)[O-])C=C1
N#CC(OC(=O)CC1=CC=C([N+](=O)[O-])C=C1)C1=CC=CC=C1.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
CCOC(=O)NN=C(O)OCC.CCOC(=O)NNC(=O)OCC.N#CC(OC(=O)CC1=CC=C([N+](=O)[O-])C=C1)C1=CC=CC=C1.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
N#CC(OC(=O)CC1=CC=C([N+](=O)[O-])C=C1)C1=CC=CC=C1.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
train
pmechdb_split_0
0
9
C[CH:1]=[C:2](C)[O-:3].C[CH:4](C)[Br:5]|(3, 2);((2, 1), 4);((4, 5), 5)
1
0
true
C[CH:1]=[C:2](C)[O-:3].C[CH:4](C)[Br:5]|(3, 2);((2, 1), 4);((4, 5), 5)
CC(C)Br.CC=C(C)[O-]
CC(=O)C(C)C(C)C.[Br-]
C[CH:1]=[C:2](C)[O-:3].C[CH:4](C)[Br:5]|(3, 2);((2, 1), 4);((4, 5), 5)
CC(C)Br.CC=C(C)[O-]
CC(=O)C(C)C(C)C.[Br-]
CC(=O)C(C)C(C)C.[Br-]
CC(=O)C(C)C(C)C.[Br-]
train
pmechdb_split_0
0
10
CC1([O-:1])CCCC(=O)C1.CC[O:2][H:3]|(1, 3);((3, 2), 2)
1
0
true
CC1([O-:1])CCCC(=O)C1.CC[O:2][H:3]|(1, 3);((3, 2), 2)
CC1([O-])CCCC(=O)C1.CCO
CC1(O)CCCC(=O)C1.CC[O-]
CC1([O-:1])CCCC(=O)C1.CC[O:2][H:3]|(1, 3);((3, 2), 2)
CC1([O-])CCCC(=O)C1.CCO
CC1(O)CCCC(=O)C1.CC[O-]
CC1(O)CCCC(=O)C1.CC[O-]
CC1(O)CCCC(=O)C1.CC[O-]
train
pmechdb_split_0
0
11
CO[C:1](=[CH:2][CH:3]=[CH2:4])[O-:5]|(5, 1);((1, 2), 3);((3, 4), 4)
1
0
true
CO[C:1](=[CH:2][CH:3]=[CH2:4])[O-:5]|(5, 1);((1, 2), 3);((3, 4), 4)
C=CC=C([O-])OC
[CH2-]C=CC(=O)OC
CO[C:1](=[CH:2][CH:3]=[CH2:4])[O-:5]|(5, 1);((1, 2), 3);((3, 4), 4)
C=CC=C([O-])OC
[CH2-]C=CC(=O)OC
[CH2-]C=CC(=O)OC
[CH2-]C=CC(=O)OC
train
pmechdb_split_0
0
12
C[OH:1].Cl[C:2](C1=CC=CC=C1)=[O:3]|(1, 2);((2, 3), 3)
1
0
true
C[OH:1].Cl[C:2](C1=CC=CC=C1)=[O:3]|(1, 2);((2, 3), 3)
CO.O=C(Cl)C1=CC=CC=C1
C[OH+]C([O-])(Cl)C1=CC=CC=C1
C[OH:1].Cl[C:2](C1=CC=CC=C1)=[O:3]|(1, 2);((2, 3), 3)
CO.O=C(Cl)C1=CC=CC=C1
C[OH+]C([O-])(Cl)C1=CC=CC=C1
C[OH+]C([O-])(Cl)C1=CC=CC=C1
C[OH+]C([O-])(Cl)C1=CC=CC=C1
train
pmechdb_split_0
0
13
C[P+](C)(C)[CH:1]=[CH2:2].[OH-:3]|(3, 2);((2, 1), 1)
1
0
true
C[P+](C)(C)[CH:1]=[CH2:2].[OH-:3]|(3, 2);((2, 1), 1)
C=C[P+](C)(C)C.[OH-]
C[P+](C)(C)[CH-]CO
C[P+](C)(C)[CH:1]=[CH2:2].[OH-:3]|(3, 2);((2, 1), 1)
C=C[P+](C)(C)C.[OH-]
C[P+](C)(C)[CH-]CO
C[P+](C)(C)[CH-]CO
C[P+](C)(C)[CH-]CO
train
pmechdb_split_0
0
14
C1CC[CH:1]([OH2+:2])CC1.C=CC#N.O|((1, 2), 2)
1
0
true
C1CC[CH:1]([OH2+:2])CC1.C=CC#N.O|((1, 2), 2)
C=CC#N.O.[OH2+]C1CCCCC1
C=CC#N.O.O.[CH+]1CCCCC1
C1CC[CH:1]([OH2+:2])CC1|((1, 2), 2)
[OH2+]C1CCCCC1
O.[CH+]1CCCCC1
C=CC#N.O.O.[CH+]1CCCCC1
O.[CH+]1CCCCC1
train
pmechdb_split_0
0
15
C[O+]([B-](C)(C)C)[Si-:1](C)(C)(C)[CH2:2][CH+:3]C|((1, 2), 3)
1
0
true
C[O+]([B-](C)(C)C)[Si-:1](C)(C)(C)[CH2:2][CH+:3]C|((1, 2), 3)
C[CH+]C[Si-](C)(C)(C)[O+](C)[B-](C)(C)C
C=CC.C[O+]([B-](C)(C)C)[Si](C)(C)C
C[O+]([B-](C)(C)C)[Si-:1](C)(C)(C)[CH2:2][CH+:3]C|((1, 2), 3)
C[CH+]C[Si-](C)(C)(C)[O+](C)[B-](C)(C)C
C=CC.C[O+]([B-](C)(C)C)[Si](C)(C)C
C=CC.C[O+]([B-](C)(C)C)[Si](C)(C)C
C=CC.C[O+]([B-](C)(C)C)[Si](C)(C)C
train
pmechdb_split_0
0
16
CCO.NC1=N[C:1]([NH2:2])=[C:3]([CH:4](Cl)[Cl:5])C=C1.O.[Na+]|(2, 1);((1, 3), 4);((4, 5), 5)
1
0
true
CCO.NC1=N[C:1]([NH2:2])=[C:3]([CH:4](Cl)[Cl:5])C=C1.O.[Na+]|(2, 1);((1, 3), 4);((4, 5), 5)
CCO.NC1=NC(N)=C(C(Cl)Cl)C=C1.O.[Na+]
CCO.NC1=NC(=[NH2+])C(=CCl)C=C1.O.[Cl-].[Na+]
NC1=N[C:1]([NH2:2])=[C:3]([CH:4](Cl)[Cl:5])C=C1|(2, 1);((1, 3), 4);((4, 5), 5)
NC1=NC(N)=C(C(Cl)Cl)C=C1
NC1=NC(=[NH2+])C(=CCl)C=C1.[Cl-]
CCO.NC1=NC(=[NH2+])C(=CCl)C=C1.O.[Cl-].[Na+]
NC1=NC(=[NH2+])C(=CCl)C=C1.[Cl-]
train
pmechdb_split_0
0
17
CC(CC(=O)C1=C(F)C=CC=C1)(C1=C(F)C=CC=C1)[O-:1].[H:2][OH2+:3]|(1, 2);((2, 3), 3)
1
0
true
CC(CC(=O)C1=C(F)C=CC=C1)(C1=C(F)C=CC=C1)[O-:1].[H:2][OH2+:3]|(1, 2);((2, 3), 3)
CC([O-])(CC(=O)C1=C(F)C=CC=C1)C1=C(F)C=CC=C1.[OH3+]
CC(O)(CC(=O)C1=C(F)C=CC=C1)C1=C(F)C=CC=C1.O
CC(CC(=O)C1=C(F)C=CC=C1)(C1=C(F)C=CC=C1)[O-:1].[H:2][OH2+:3]|(1, 2);((2, 3), 3)
CC([O-])(CC(=O)C1=C(F)C=CC=C1)C1=C(F)C=CC=C1.[OH3+]
CC(O)(CC(=O)C1=C(F)C=CC=C1)C1=C(F)C=CC=C1.O
CC(O)(CC(=O)C1=C(F)C=CC=C1)C1=C(F)C=CC=C1.O
CC(O)(CC(=O)C1=C(F)C=CC=C1)C1=C(F)C=CC=C1.O
train
pmechdb_split_0
0
18
CCOCCC(N)=[O+:1][H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1)
1
0
true
CCOCCC(N)=[O+:1][H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1)
CCOCCC(N)=[OH+].O=S(=O)([O-])O
CCOCCC(N)=O.O=S(=O)(O)O
CCOCCC(N)=[O+:1][H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1)
CCOCCC(N)=[OH+].O=S(=O)([O-])O
CCOCCC(N)=O.O=S(=O)(O)O
CCOCCC(N)=O.O=S(=O)(O)O
CCOCCC(N)=O.O=S(=O)(O)O
train
pmechdb_split_0
0
19
CC(C)[CH2:1][Br:2].[CH2:3]=[CH:4][O-:5]|(5, 4);((4, 3), 1);((1, 2), 2)
1
0
true
CC(C)[CH2:1][Br:2].[CH2:3]=[CH:4][O-:5]|(5, 4);((4, 3), 1);((1, 2), 2)
C=C[O-].CC(C)CBr
CC(C)CCC=O.[Br-]
CC(C)[CH2:1][Br:2].[CH2:3]=[CH:4][O-:5]|(5, 4);((4, 3), 1);((1, 2), 2)
C=C[O-].CC(C)CBr
CC(C)CCC=O.[Br-]
CC(C)CCC=O.[Br-]
CC(C)CCC=O.[Br-]
train
pmechdb_split_0
0
20
CC(=O)[O-:1].CO[Si:2](C)(C)C|(1, 2)
1
0
true
CC(=O)[O-:1].CO[Si:2](C)(C)C|(1, 2)
CC(=O)[O-].CO[Si](C)(C)C
CO[Si-](C)(C)(C)OC(C)=O
CC(=O)[O-:1].CO[Si:2](C)(C)C|(1, 2)
CC(=O)[O-].CO[Si](C)(C)C
CO[Si-](C)(C)(C)OC(C)=O
CO[Si-](C)(C)(C)OC(C)=O
CO[Si-](C)(C)(C)OC(C)=O
train
pmechdb_split_0
0
21
CCCCO[Si](C)(C)C.CCCC[O][Ti-:1]([O]CCCC)([O]CCCC)([O]CCCC)[OH+:2]C(C=CC=CI)CC(C)=CC(=O)OC.[OH-]|((1, 2), 2)
1
0
true
CCCCO[Si](C)(C)C.CCCC[O][Ti-:1]([O]CCCC)([O]CCCC)([O]CCCC)[OH+:2]C(C=CC=CI)CC(C)=CC(=O)OC.[OH-]|((1, 2), 2)
CCCCO[Si](C)(C)C.CCCC[O][Ti-]([O]CCCC)([O]CCCC)([O]CCCC)[OH+]C(C=CC=CI)CC(C)=CC(=O)OC.[OH-]
CCCCO[Si](C)(C)C.CCCC[O][Ti]([O]CCCC)([O]CCCC)[O]CCCC.COC(=O)C=C(C)CC(O)C=CC=CI.[OH-]
CCCC[O][Ti-:1]([O]CCCC)([O]CCCC)([O]CCCC)[OH+:2]C(C=CC=CI)CC(C)=CC(=O)OC|((1, 2), 2)
CCCC[O][Ti-]([O]CCCC)([O]CCCC)([O]CCCC)[OH+]C(C=CC=CI)CC(C)=CC(=O)OC
CCCC[O][Ti]([O]CCCC)([O]CCCC)[O]CCCC.COC(=O)C=C(C)CC(O)C=CC=CI
CCCCO[Si](C)(C)C.CCCC[O][Ti]([O]CCCC)([O]CCCC)[O]CCCC.COC(=O)C=C(C)CC(O)C=CC=CI.[OH-]
CCCC[O][Ti]([O]CCCC)([O]CCCC)[O]CCCC.COC(=O)C=C(C)CC(O)C=CC=CI
train
pmechdb_split_0
0
22
C[C:1](C)([NH:2]C)[OH2+:3].[Cl-]|(2, 1);((1, 3), 3)
1
0
true
C[C:1](C)([NH:2]C)[OH2+:3].[Cl-]|(2, 1);((1, 3), 3)
CNC(C)(C)[OH2+].[Cl-]
C[NH+]=C(C)C.O.[Cl-]
C[C:1](C)([NH:2]C)[OH2+:3]|(2, 1);((1, 3), 3)
CNC(C)(C)[OH2+]
C[NH+]=C(C)C.O
C[NH+]=C(C)C.O.[Cl-]
C[NH+]=C(C)C.O
train
pmechdb_split_0
0
23
C[C:1](C)([Cl:2])[Cl:3]|(2, 1);((1, 3), 3)
1
0
true
C[C:1](C)([Cl:2])[Cl:3]|(2, 1);((1, 3), 3)
CC(C)(Cl)Cl
CC(C)=[Cl+].[Cl-]
C[C:1](C)([Cl:2])[Cl:3]|(2, 1);((1, 3), 3)
CC(C)(Cl)Cl
CC(C)=[Cl+].[Cl-]
CC(C)=[Cl+].[Cl-]
CC(C)=[Cl+].[Cl-]
train
pmechdb_split_0
0
24
CO[C:1](OC)=[O:2].C[O-:3]|(3, 1);((1, 2), 2)
1
0
true
CO[C:1](OC)=[O:2].C[O-:3]|(3, 1);((1, 2), 2)
COC(=O)OC.C[O-]
COC([O-])(OC)OC
CO[C:1](OC)=[O:2].C[O-:3]|(3, 1);((1, 2), 2)
COC(=O)OC.C[O-]
COC([O-])(OC)OC
COC([O-])(OC)OC
COC([O-])(OC)OC
train
pmechdb_split_0
0
25
CCOC(=O)CCC(C)(O)[O+:1](CC)[H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1)
1
0
true
CCOC(=O)CCC(C)(O)[O+:1](CC)[H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1)
CCOC(=O)CCC(C)(O)[OH+]CC.O=S(=O)([O-])O
CCOC(=O)CCC(C)(O)OCC.O=S(=O)(O)O
CCOC(=O)CCC(C)(O)[O+:1](CC)[H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1)
CCOC(=O)CCC(C)(O)[OH+]CC.O=S(=O)([O-])O
CCOC(=O)CCC(C)(O)OCC.O=S(=O)(O)O
CCOC(=O)CCC(C)(O)OCC.O=S(=O)(O)O
CCOC(=O)CCC(C)(O)OCC.O=S(=O)(O)O
train
pmechdb_split_0
0
26
CC(=O)O[I:1]1(OC(C)=O)([O:2]C(C)=O)OC(=O)C2=C1C=CC=C2|((1, 2), 2)
1
0
true
CC(=O)O[I:1]1(OC(C)=O)([O:2]C(C)=O)OC(=O)C2=C1C=CC=C2|((1, 2), 2)
CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)C2=C1C=CC=C2
CC(=O)O[I+]1(OC(C)=O)OC(=O)C2=C1C=CC=C2.CC(=O)[O-]
CC(=O)O[I:1]1(OC(C)=O)([O:2]C(C)=O)OC(=O)C2=C1C=CC=C2|((1, 2), 2)
CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)C2=C1C=CC=C2
CC(=O)O[I+]1(OC(C)=O)OC(=O)C2=C1C=CC=C2.CC(=O)[O-]
CC(=O)O[I+]1(OC(C)=O)OC(=O)C2=C1C=CC=C2.CC(=O)[O-]
CC(=O)O[I+]1(OC(C)=O)OC(=O)C2=C1C=CC=C2.CC(=O)[O-]
train
pmechdb_split_0
0
27
CN(C)[C:1]([CH2:2][H:3])=[O:4].[NH2-:5]|(5, 3);((3, 2), 1);((1, 4), 4)
1
0
true
CN(C)[C:1]([CH2:2][H:3])=[O:4].[NH2-:5]|(5, 3);((3, 2), 1);((1, 4), 4)
CC(=O)N(C)C.[NH2-]
C=C([O-])N(C)C.N
CN(C)[C:1]([CH2:2][H:3])=[O:4].[NH2-:5]|(5, 3);((3, 2), 1);((1, 4), 4)
CC(=O)N(C)C.[NH2-]
C=C([O-])N(C)C.N
C=C([O-])N(C)C.N
C=C([O-])N(C)C.N
train
pmechdb_split_0
0
28
C=CC(C)=O.CO[C:1]([C:2]1=[CH:3][CH:4]([H:5])CC(CC(C)C)CC1=O)=[O:6].C[O-:7].[H][H].[Na+]|(7, 5);((5, 4), 3);((3, 2), 1);((1, 6), 6)
1
0
true
C=CC(C)=O.CO[C:1]([C:2]1=[CH:3][CH:4]([H:5])CC(CC(C)C)CC1=O)=[O:6].C[O-:7].[H][H].[Na+]|(7, 5);((5, 4), 3);((3, 2), 1);((1, 6), 6)
C=CC(C)=O.COC(=O)C1=CCCC(CC(C)C)CC1=O.C[O-].[H][H].[Na+]
C=CC(C)=O.CO.COC([O-])=C1C=CCC(CC(C)C)CC1=O.[H][H].[Na+]
CO[C:1]([C:2]1=[CH:3][CH:4]([H:5])CC(CC(C)C)CC1=O)=[O:6].C[O-:7]|(7, 5);((5, 4), 3);((3, 2), 1);((1, 6), 6)
COC(=O)C1=CCCC(CC(C)C)CC1=O.C[O-]
CO.COC([O-])=C1C=CCC(CC(C)C)CC1=O
C=CC(C)=O.CO.COC([O-])=C1C=CCC(CC(C)C)CC1=O.[H][H].[Na+]
CO.COC([O-])=C1C=CCC(CC(C)C)CC1=O
train
pmechdb_split_0
0
29
CCOC(=O)N[N:1]([C:2](OCC)=[OH+:3])[P:4](OCC(C(=O)[O-])C(CCCCC1=CC=CC=C1)OC1=CC=C(OC)C=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1|((4, 1), 2);((2, 3), 3)
1
0
true
CCOC(=O)N[N:1]([C:2](OCC)=[OH+:3])[P:4](OCC(C(=O)[O-])C(CCCCC1=CC=CC=C1)OC1=CC=C(OC)C=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1|((4, 1), 2);((2, 3), 3)
CCOC(=O)NN(C(=[OH+])OCC)P(OCC(C(=O)[O-])C(CCCCC1=CC=CC=C1)OC1=CC=C(OC)C=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
CCOC(=O)NN=C(O)OCC.COC1=CC=C(OC(CCCCC2=CC=CC=C2)C(CO[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C(=O)[O-])C=C1
CCOC(=O)N[N:1]([C:2](OCC)=[OH+:3])[P:4](OCC(C(=O)[O-])C(CCCCC1=CC=CC=C1)OC1=CC=C(OC)C=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1|((4, 1), 2);((2, 3), 3)
CCOC(=O)NN(C(=[OH+])OCC)P(OCC(C(=O)[O-])C(CCCCC1=CC=CC=C1)OC1=CC=C(OC)C=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
CCOC(=O)NN=C(O)OCC.COC1=CC=C(OC(CCCCC2=CC=CC=C2)C(CO[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C(=O)[O-])C=C1
CCOC(=O)NN=C(O)OCC.COC1=CC=C(OC(CCCCC2=CC=CC=C2)C(CO[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C(=O)[O-])C=C1
CCOC(=O)NN=C(O)OCC.COC1=CC=C(OC(CCCCC2=CC=CC=C2)C(CO[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C(=O)[O-])C=C1
train
pmechdb_split_0
0
30
CCC=[CH:1][Mg:2][Br].COC(=O)C(Cl)[N:3](C(=O)OCC1=CC=CC=C1)[H:4]|((2, 1), 4);((4, 3), 3)
1
0
true
CCC=[CH:1][Mg:2][Br].COC(=O)C(Cl)[N:3](C(=O)OCC1=CC=CC=C1)[H:4]|((2, 1), 4);((4, 3), 3)
CCC=[CH][Mg][Br].COC(=O)C(Cl)NC(=O)OCC1=CC=CC=C1
C=CCC.COC(=O)C(Cl)[N-]C(=O)OCC1=CC=CC=C1.[Mg+][Br]
CCC=[CH:1][Mg:2][Br].COC(=O)C(Cl)[N:3](C(=O)OCC1=CC=CC=C1)[H:4]|((2, 1), 4);((4, 3), 3)
CCC=[CH][Mg][Br].COC(=O)C(Cl)NC(=O)OCC1=CC=CC=C1
C=CCC.COC(=O)C(Cl)[N-]C(=O)OCC1=CC=CC=C1.[Mg+][Br]
C=CCC.COC(=O)C(Cl)[N-]C(=O)OCC1=CC=CC=C1.[Mg+][Br]
C=CCC.COC(=O)C(Cl)[N-]C(=O)OCC1=CC=CC=C1.[Mg+][Br]
train
pmechdb_split_0
0
31
C[O:1]C.C[Si:2](C)(C)Cl|(1, 2)
1
0
true
C[O:1]C.C[Si:2](C)(C)Cl|(1, 2)
COC.C[Si](C)(C)Cl
C[O+](C)[Si-](C)(C)(C)Cl
C[O:1]C.C[Si:2](C)(C)Cl|(1, 2)
COC.C[Si](C)(C)Cl
C[O+](C)[Si-](C)(C)(C)Cl
C[O+](C)[Si-](C)(C)(C)Cl
C[O+](C)[Si-](C)(C)(C)Cl
train
pmechdb_split_0
0
32
C[C+:1](C)C.C[Si](C)(C)C=[C:2]=[CH2:3]|((2, 3), 1)
1
0
true
C[C+:1](C)C.C[Si](C)(C)C=[C:2]=[CH2:3]|((2, 3), 1)
C=C=C[Si](C)(C)C.C[C+](C)C
CC(C)(C)C[C+]=C[Si](C)(C)C
C[C+:1](C)C.C[Si](C)(C)C=[C:2]=[CH2:3]|((2, 3), 1)
C=C=C[Si](C)(C)C.C[C+](C)C
CC(C)(C)C[C+]=C[Si](C)(C)C
CC(C)(C)C[C+]=C[Si](C)(C)C
CC(C)(C)C[C+]=C[Si](C)(C)C
train
pmechdb_split_0
0
33
CC[O+:1](C(OC)C(C)C)[H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1)
1
0
true
CC[O+:1](C(OC)C(C)C)[H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1)
CC[OH+]C(OC)C(C)C.O=S(=O)([O-])O
CCOC(OC)C(C)C.O=S(=O)(O)O
CC[O+:1](C(OC)C(C)C)[H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1)
CC[OH+]C(OC)C(C)C.O=S(=O)([O-])O
CCOC(OC)C(C)C.O=S(=O)(O)O
CCOC(OC)C(C)C.O=S(=O)(O)O
CCOC(OC)C(C)C.O=S(=O)(O)O
train
pmechdb_split_0
0
34
CO.COC(CC1=CC(Br)=CC=C1)=[O+:1][H:2].[Cl-].[OH2:3]|(3, 2);((2, 1), 1)
1
0
true
CO.COC(CC1=CC(Br)=CC=C1)=[O+:1][H:2].[Cl-].[OH2:3]|(3, 2);((2, 1), 1)
CO.COC(=[OH+])CC1=CC(Br)=CC=C1.O.[Cl-]
CO.COC(=O)CC1=CC(Br)=CC=C1.[Cl-].[OH3+]
COC(CC1=CC(Br)=CC=C1)=[O+:1][H:2].[OH2:3]|(3, 2);((2, 1), 1)
COC(=[OH+])CC1=CC(Br)=CC=C1.O
COC(=O)CC1=CC(Br)=CC=C1.[OH3+]
CO.COC(=O)CC1=CC(Br)=CC=C1.[Cl-].[OH3+]
COC(=O)CC1=CC(Br)=CC=C1.[OH3+]
train
pmechdb_split_0
0
35
C[C:1](C)=[O+:2]C.[OH2:3]|(3, 1);((1, 2), 2)
1
0
true
C[C:1](C)=[O+:2]C.[OH2:3]|(3, 1);((1, 2), 2)
C[O+]=C(C)C.O
COC(C)(C)[OH2+]
C[C:1](C)=[O+:2]C.[OH2:3]|(3, 1);((1, 2), 2)
C[O+]=C(C)C.O
COC(C)(C)[OH2+]
COC(C)(C)[OH2+]
COC(C)(C)[OH2+]
train
pmechdb_split_0
0
36
C=C1CCCCC1(CC(CC)[OH:1])C[C:2](O)=[OH+:3]|(1, 2);((2, 3), 3)
1
0
true
C=C1CCCCC1(CC(CC)[OH:1])C[C:2](O)=[OH+:3]|(1, 2);((2, 3), 3)
C=C1CCCCC1(CC(O)=[OH+])CC(O)CC
C=C1CCCCC12CC(CC)[OH+]C(O)(O)C2
C=C1CCCCC1(CC(CC)[OH:1])C[C:2](O)=[OH+:3]|(1, 2);((2, 3), 3)
C=C1CCCCC1(CC(O)=[OH+])CC(O)CC
C=C1CCCCC12CC(CC)[OH+]C(O)(O)C2
C=C1CCCCC12CC(CC)[OH+]C(O)(O)C2
C=C1CCCCC12CC(CC)[OH+]C(O)(O)C2
train
pmechdb_split_0
0
37
CCC(C)I.CCCCCCC#C[CH:1]1[CH:2]([Li:3])CCC[O:4]1|((3, 2), 1);((1, 4), 4)
1
0
true
CCC(C)I.CCCCCCC#C[CH:1]1[CH:2]([Li:3])CCC[O:4]1|((3, 2), 1);((1, 4), 4)
CCC(C)I.[Li][CH]1CCCOC1C#CCCCCCC
CCC(C)I.CCCCCCC#CC=CCCC[O-].[Li+]
CCCCCCC#C[CH:1]1[CH:2]([Li:3])CCC[O:4]1|((3, 2), 1);((1, 4), 4)
[Li][CH]1CCCOC1C#CCCCCCC
CCCCCCC#CC=CCCC[O-].[Li+]
CCC(C)I.CCCCCCC#CC=CCCC[O-].[Li+]
CCCCCCC#CC=CCCC[O-].[Li+]
train
pmechdb_split_0
0
38
CCOCC(=O)NC1=C(NCC(C)(C)O)C2=C(C=CC=C2)[N-:1][C:2]1([NH3+])[Cl:3]|(1, 2);((2, 3), 3)
1
0
true
CCOCC(=O)NC1=C(NCC(C)(C)O)C2=C(C=CC=C2)[N-:1][C:2]1([NH3+])[Cl:3]|(1, 2);((2, 3), 3)
CCOCC(=O)NC1=C(NCC(C)(C)O)C2=C(C=CC=C2)[N-]C1([NH3+])Cl
CCOCC(=O)NC1=C(NCC(C)(C)O)C2=C(C=CC=C2)N=C1[NH3+].[Cl-]
CCOCC(=O)NC1=C(NCC(C)(C)O)C2=C(C=CC=C2)[N-:1][C:2]1([NH3+])[Cl:3]|(1, 2);((2, 3), 3)
CCOCC(=O)NC1=C(NCC(C)(C)O)C2=C(C=CC=C2)[N-]C1([NH3+])Cl
CCOCC(=O)NC1=C(NCC(C)(C)O)C2=C(C=CC=C2)N=C1[NH3+].[Cl-]
CCOCC(=O)NC1=C(NCC(C)(C)O)C2=C(C=CC=C2)N=C1[NH3+].[Cl-]
CCOCC(=O)NC1=C(NCC(C)(C)O)C2=C(C=CC=C2)N=C1[NH3+].[Cl-]
train
pmechdb_split_0
0
39
CC1=CC=C(S(=O)(=O)[O-])C=C1.CCC1=CC(C)=C([S+:1]2C[CH:2]2C)C(C)=C1.CO.[NH3:3]|(3, 2);((2, 1), 1)
1
0
true
CC1=CC=C(S(=O)(=O)[O-])C=C1.CCC1=CC(C)=C([S+:1]2C[CH:2]2C)C(C)=C1.CO.[NH3:3]|(3, 2);((2, 1), 1)
CC1=CC=C(S(=O)(=O)[O-])C=C1.CCC1=CC(C)=C([S+]2CC2C)C(C)=C1.CO.N
CC1=CC=C(S(=O)(=O)[O-])C=C1.CCC1=CC(C)=C(SCC(C)[NH3+])C(C)=C1.CO
CCC1=CC(C)=C([S+:1]2C[CH:2]2C)C(C)=C1.[NH3:3]|(3, 2);((2, 1), 1)
CCC1=CC(C)=C([S+]2CC2C)C(C)=C1.N
CCC1=CC(C)=C(SCC(C)[NH3+])C(C)=C1
CC1=CC=C(S(=O)(=O)[O-])C=C1.CCC1=CC(C)=C(SCC(C)[NH3+])C(C)=C1.CO
CCC1=CC(C)=C(SCC(C)[NH3+])C(C)=C1
train
pmechdb_split_0
0
40
CO[C:1](O)=[NH2+:2].[OH2:3]|(3, 1);((1, 2), 2)
1
0
true
CO[C:1](O)=[NH2+:2].[OH2:3]|(3, 1);((1, 2), 2)
COC(=[NH2+])O.O
COC(N)(O)[OH2+]
CO[C:1](O)=[NH2+:2].[OH2:3]|(3, 1);((1, 2), 2)
COC(=[NH2+])O.O
COC(N)(O)[OH2+]
COC(N)(O)[OH2+]
COC(N)(O)[OH2+]
train
pmechdb_split_0
0
41
CCOC(=O)N[N:1]([C:2](OCC)=[OH+:3])[P:4](OCC1=C(Br)C(OC)=C2C(=C1)C=C(OC)C=C2OC)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.COC1=CC(OC)=C2C(=C1)C=C(OCC1=CC=CC=C1)C(C(=O)[O-])=C2OC|((4, 1), 2);((2, 3), 3)
1
0
true
CCOC(=O)N[N:1]([C:2](OCC)=[OH+:3])[P:4](OCC1=C(Br)C(OC)=C2C(=C1)C=C(OC)C=C2OC)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.COC1=CC(OC)=C2C(=C1)C=C(OCC1=CC=CC=C1)C(C(=O)[O-])=C2OC|((4, 1), 2);((2, 3), 3)
CCOC(=O)NN(C(=[OH+])OCC)P(OCC1=C(Br)C(OC)=C2C(OC)=CC(OC)=CC2=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.COC1=CC(OC)=C2C(OC)=C(C(=O)[O-])C(OCC3=CC=CC=C3)=CC2=C1
CCOC(=O)NN=C(O)OCC.COC1=CC(OC)=C2C(OC)=C(C(=O)[O-])C(OCC3=CC=CC=C3)=CC2=C1.COC1=CC2=CC(CO[P+](C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C3)=C(Br)C(OC)=C2C(OC)=C1
CCOC(=O)N[N:1]([C:2](OCC)=[OH+:3])[P:4](OCC1=C(Br)C(OC)=C2C(=C1)C=C(OC)C=C2OC)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1|((4, 1), 2);((2, 3), 3)
CCOC(=O)NN(C(=[OH+])OCC)P(OCC1=C(Br)C(OC)=C2C(OC)=CC(OC)=CC2=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
CCOC(=O)NN=C(O)OCC.COC1=CC2=CC(CO[P+](C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C3)=C(Br)C(OC)=C2C(OC)=C1
CCOC(=O)NN=C(O)OCC.COC1=CC(OC)=C2C(OC)=C(C(=O)[O-])C(OCC3=CC=CC=C3)=CC2=C1.COC1=CC2=CC(CO[P+](C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C3)=C(Br)C(OC)=C2C(OC)=C1
CCOC(=O)NN=C(O)OCC.COC1=CC2=CC(CO[P+](C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C3)=C(Br)C(OC)=C2C(OC)=C1
train
pmechdb_split_0
0
42
CN[CH:1]=[NH+:2]C.[Cl-].[OH2:3]|(3, 1);((1, 2), 2)
1
0
true
CN[CH:1]=[NH+:2]C.[Cl-].[OH2:3]|(3, 1);((1, 2), 2)
CNC=[NH+]C.O.[Cl-]
CNC([OH2+])NC.[Cl-]
CN[CH:1]=[NH+:2]C.[OH2:3]|(3, 1);((1, 2), 2)
CNC=[NH+]C.O
CNC([OH2+])NC
CNC([OH2+])NC.[Cl-]
CNC([OH2+])NC
train
pmechdb_split_0
0
43
C[C:1](C)([O:2]C)[Cl:3]|(2, 1);((1, 3), 3)
1
0
true
C[C:1](C)([O:2]C)[Cl:3]|(2, 1);((1, 3), 3)
COC(C)(C)Cl
C[O+]=C(C)C.[Cl-]
C[C:1](C)([O:2]C)[Cl:3]|(2, 1);((1, 3), 3)
COC(C)(C)Cl
C[O+]=C(C)C.[Cl-]
C[O+]=C(C)C.[Cl-]
C[O+]=C(C)C.[Cl-]
train
pmechdb_split_0
0
44
C=CCC(O)CC1CC(O[Si](C)(C)C(C)(C)C)CC(CC2=C(C(=O)OC(NC3CCCCC3)=[N:1]C3CCCCC3)C(OC)=CC=C2)O1.CN(C)C1=CC=[N+:2]([H:3])C=C1|(1, 3);((3, 2), 2)
1
0
true
C=CCC(O)CC1CC(O[Si](C)(C)C(C)(C)C)CC(CC2=C(C(=O)OC(NC3CCCCC3)=[N:1]C3CCCCC3)C(OC)=CC=C2)O1.CN(C)C1=CC=[N+:2]([H:3])C=C1|(1, 3);((3, 2), 2)
C=CCC(O)CC1CC(O[Si](C)(C)C(C)(C)C)CC(CC2=CC=CC(OC)=C2C(=O)OC(=NC2CCCCC2)NC2CCCCC2)O1.CN(C)C1=CC=[NH+]C=C1
C=CCC(O)CC1CC(O[Si](C)(C)C(C)(C)C)CC(CC2=CC=CC(OC)=C2C(=O)OC(NC2CCCCC2)=[NH+]C2CCCCC2)O1.CN(C)C1=CC=NC=C1
C=CCC(O)CC1CC(O[Si](C)(C)C(C)(C)C)CC(CC2=C(C(=O)OC(NC3CCCCC3)=[N:1]C3CCCCC3)C(OC)=CC=C2)O1.CN(C)C1=CC=[N+:2]([H:3])C=C1|(1, 3);((3, 2), 2)
C=CCC(O)CC1CC(O[Si](C)(C)C(C)(C)C)CC(CC2=CC=CC(OC)=C2C(=O)OC(=NC2CCCCC2)NC2CCCCC2)O1.CN(C)C1=CC=[NH+]C=C1
C=CCC(O)CC1CC(O[Si](C)(C)C(C)(C)C)CC(CC2=CC=CC(OC)=C2C(=O)OC(NC2CCCCC2)=[NH+]C2CCCCC2)O1.CN(C)C1=CC=NC=C1
C=CCC(O)CC1CC(O[Si](C)(C)C(C)(C)C)CC(CC2=CC=CC(OC)=C2C(=O)OC(NC2CCCCC2)=[NH+]C2CCCCC2)O1.CN(C)C1=CC=NC=C1
C=CCC(O)CC1CC(O[Si](C)(C)C(C)(C)C)CC(CC2=CC=CC(OC)=C2C(=O)OC(NC2CCCCC2)=[NH+]C2CCCCC2)O1.CN(C)C1=CC=NC=C1
train
pmechdb_split_0
0
45
C[S+:1](C)Br.[Br-:2]|(2, 1)
1
0
true
C[S+:1](C)Br.[Br-:2]|(2, 1)
C[S+](C)Br.[Br-]
CS(C)(Br)Br
C[S+:1](C)Br.[Br-:2]|(2, 1)
C[S+](C)Br.[Br-]
CS(C)(Br)Br
CS(C)(Br)Br
CS(C)(Br)Br
train
pmechdb_split_0
0
46
COC1=CC2=C(C=C1)C(C[C:1](OC(C)C)=[O:2])[N:3]([C:4]1=[CH:5]CCC1)CC2.O.O=C(O)C(F)(F)F|(3, 4);((4, 5), 1);((1, 2), 2)
1
0
true
COC1=CC2=C(C=C1)C(C[C:1](OC(C)C)=[O:2])[N:3]([C:4]1=[CH:5]CCC1)CC2.O.O=C(O)C(F)(F)F|(3, 4);((4, 5), 1);((1, 2), 2)
COC1=CC2=C(C=C1)C(CC(=O)OC(C)C)N(C1=CCCC1)CC2.O.O=C(O)C(F)(F)F
COC1=CC2=C(C=C1)C1CC([O-])(OC(C)C)C3CCCC3=[N+]1CC2.O.O=C(O)C(F)(F)F
COC1=CC2=C(C=C1)C(C[C:1](OC(C)C)=[O:2])[N:3]([C:4]1=[CH:5]CCC1)CC2|(3, 4);((4, 5), 1);((1, 2), 2)
COC1=CC2=C(C=C1)C(CC(=O)OC(C)C)N(C1=CCCC1)CC2
COC1=CC2=C(C=C1)C1CC([O-])(OC(C)C)C3CCCC3=[N+]1CC2
COC1=CC2=C(C=C1)C1CC([O-])(OC(C)C)C3CCCC3=[N+]1CC2.O.O=C(O)C(F)(F)F
COC1=CC2=C(C=C1)C1CC([O-])(OC(C)C)C3CCCC3=[N+]1CC2
train
pmechdb_split_0
0
47
CC1CCCC(C2=CC=CC=C2)[C:1](C2=CC=CC=C2)=[CH:2]1.[H:3][Br:4]|((1, 2), 3);((3, 4), 4)
1
0
true
CC1CCCC(C2=CC=CC=C2)[C:1](C2=CC=CC=C2)=[CH:2]1.[H:3][Br:4]|((1, 2), 3);((3, 4), 4)
Br.CC1C=C(C2=CC=CC=C2)C(C2=CC=CC=C2)CCC1
CC1CCCC(C2=CC=CC=C2)[C+](C2=CC=CC=C2)C1.[Br-]
CC1CCCC(C2=CC=CC=C2)[C:1](C2=CC=CC=C2)=[CH:2]1.[H:3][Br:4]|((1, 2), 3);((3, 4), 4)
Br.CC1C=C(C2=CC=CC=C2)C(C2=CC=CC=C2)CCC1
CC1CCCC(C2=CC=CC=C2)[C+](C2=CC=CC=C2)C1.[Br-]
CC1CCCC(C2=CC=CC=C2)[C+](C2=CC=CC=C2)C1.[Br-]
CC1CCCC(C2=CC=CC=C2)[C+](C2=CC=CC=C2)C1.[Br-]
train
pmechdb_split_0
0
48
C[CH:1]=[O+:2]C.[I-:3]|(3, 1);((1, 2), 2)
1
0
true
C[CH:1]=[O+:2]C.[I-:3]|(3, 1);((1, 2), 2)
CC=[O+]C.[I-]
COC(C)I
C[CH:1]=[O+:2]C.[I-:3]|(3, 1);((1, 2), 2)
CC=[O+]C.[I-]
COC(C)I
COC(C)I
COC(C)I
train
pmechdb_split_0
0
49
CCC(C)CC(C)[O-:1].[H:2][OH2+:3]|(1, 2);((2, 3), 3)
1
0
true
CCC(C)CC(C)[O-:1].[H:2][OH2+:3]|(1, 2);((2, 3), 3)
CCC(C)CC(C)[O-].[OH3+]
CCC(C)CC(C)O.O
CCC(C)CC(C)[O-:1].[H:2][OH2+:3]|(1, 2);((2, 3), 3)
CCC(C)CC(C)[O-].[OH3+]
CCC(C)CC(C)O.O
CCC(C)CC(C)O.O
CCC(C)CC(C)O.O
train
pmechdb_split_0
0
50
OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1CCC(=[O+:1][H:2])CC1.[OH2:3]|(3, 2);((2, 1), 1)
1
0
true
OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1CCC(=[O+:1][H:2])CC1.[OH2:3]|(3, 2);((2, 1), 1)
O.OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1CCC(=[OH+])CC1
O=C1CCC(C(O)(C2=CC=CC=C2)C2=CC=CC=C2)CC1.[OH3+]
OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1CCC(=[O+:1][H:2])CC1.[OH2:3]|(3, 2);((2, 1), 1)
O.OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1CCC(=[OH+])CC1
O=C1CCC(C(O)(C2=CC=CC=C2)C2=CC=CC=C2)CC1.[OH3+]
O=C1CCC(C(O)(C2=CC=CC=C2)C2=CC=CC=C2)CC1.[OH3+]
O=C1CCC(C(O)(C2=CC=CC=C2)C2=CC=CC=C2)CC1.[OH3+]
train
pmechdb_split_0
0
51
CCC(C=O)(CCCNC(=O)CCl)CCC(=O)CC1=C(NC(=O)[O:1][H:2])C=CC=C1.C[C+](C)C.O=C(C(F)(F)F)[O-:3]|(3, 2);((2, 1), 1)
1
0
true
CCC(C=O)(CCCNC(=O)CCl)CCC(=O)CC1=C(NC(=O)[O:1][H:2])C=CC=C1.C[C+](C)C.O=C(C(F)(F)F)[O-:3]|(3, 2);((2, 1), 1)
CCC(C=O)(CCCNC(=O)CCl)CCC(=O)CC1=C(NC(=O)O)C=CC=C1.C[C+](C)C.O=C([O-])C(F)(F)F
CCC(C=O)(CCCNC(=O)CCl)CCC(=O)CC1=C(NC(=O)[O-])C=CC=C1.C[C+](C)C.O=C(O)C(F)(F)F
CCC(C=O)(CCCNC(=O)CCl)CCC(=O)CC1=C(NC(=O)[O:1][H:2])C=CC=C1.O=C(C(F)(F)F)[O-:3]|(3, 2);((2, 1), 1)
CCC(C=O)(CCCNC(=O)CCl)CCC(=O)CC1=C(NC(=O)O)C=CC=C1.O=C([O-])C(F)(F)F
CCC(C=O)(CCCNC(=O)CCl)CCC(=O)CC1=C(NC(=O)[O-])C=CC=C1.O=C(O)C(F)(F)F
CCC(C=O)(CCCNC(=O)CCl)CCC(=O)CC1=C(NC(=O)[O-])C=CC=C1.C[C+](C)C.O=C(O)C(F)(F)F
CCC(C=O)(CCCNC(=O)CCl)CCC(=O)CC1=C(NC(=O)[O-])C=CC=C1.O=C(O)C(F)(F)F
train
pmechdb_split_0
0
52
CC(C)C(N)C(=O)[O-].CC1=C2CCC(=O)C2(C)CC[C:1]1([NH2+:2]C(C(=O)O)C(C)C)[OH:3]|(3, 1);((1, 2), 2)
1
0
true
CC(C)C(N)C(=O)[O-].CC1=C2CCC(=O)C2(C)CC[C:1]1([NH2+:2]C(C(=O)O)C(C)C)[OH:3]|(3, 1);((1, 2), 2)
CC(C)C(N)C(=O)[O-].CC1=C2CCC(=O)C2(C)CCC1(O)[NH2+]C(C(=O)O)C(C)C
CC(C)C(N)C(=O)O.CC(C)C(N)C(=O)[O-].CC1=C2CCC(=O)C2(C)CCC1=[OH+]
CC1=C2CCC(=O)C2(C)CC[C:1]1([NH2+:2]C(C(=O)O)C(C)C)[OH:3]|(3, 1);((1, 2), 2)
CC1=C2CCC(=O)C2(C)CCC1(O)[NH2+]C(C(=O)O)C(C)C
CC(C)C(N)C(=O)O.CC1=C2CCC(=O)C2(C)CCC1=[OH+]
CC(C)C(N)C(=O)O.CC(C)C(N)C(=O)[O-].CC1=C2CCC(=O)C2(C)CCC1=[OH+]
CC(C)C(N)C(=O)O.CC1=C2CCC(=O)C2(C)CCC1=[OH+]
train
pmechdb_split_0
0
53
O[C:1](C1CCCCC1)([NH3+:2])[OH:3]|(3, 1);((1, 2), 2)
1
0
true
O[C:1](C1CCCCC1)([NH3+:2])[OH:3]|(3, 1);((1, 2), 2)
[NH3+]C(O)(O)C1CCCCC1
N.OC(=[OH+])C1CCCCC1
O[C:1](C1CCCCC1)([NH3+:2])[OH:3]|(3, 1);((1, 2), 2)
[NH3+]C(O)(O)C1CCCCC1
N.OC(=[OH+])C1CCCCC1
N.OC(=[OH+])C1CCCCC1
N.OC(=[OH+])C1CCCCC1
train
pmechdb_split_0
0
54
CC(N)(O)[OH+:1][H:2].[OH2:3]|(3, 2);((2, 1), 1)
1
0
true
CC(N)(O)[OH+:1][H:2].[OH2:3]|(3, 2);((2, 1), 1)
CC(N)(O)[OH2+].O
CC(N)(O)O.[OH3+]
CC(N)(O)[OH+:1][H:2].[OH2:3]|(3, 2);((2, 1), 1)
CC(N)(O)[OH2+].O
CC(N)(O)O.[OH3+]
CC(N)(O)O.[OH3+]
CC(N)(O)O.[OH3+]
train
pmechdb_split_0
0
55
CC(=O)O.CC(C)C1CC2CC3CC2C1CC3(C)[N+:1]#[CH:2].O=S(=O)([O-])O.[Na+].[OH2:3]|(3, 2);((2, 1), 1)
1
0
true
CC(=O)O.CC(C)C1CC2CC3CC2C1CC3(C)[N+:1]#[CH:2].O=S(=O)([O-])O.[Na+].[OH2:3]|(3, 2);((2, 1), 1)
C#[N+]C1(C)CC2C(C(C)C)CC3CC1CC32.CC(=O)O.O.O=S(=O)([O-])O.[Na+]
CC(=O)O.CC(C)C1CC2CC3CC2C1CC3(C)N=C[OH2+].O=S(=O)([O-])O.[Na+]
CC(C)C1CC2CC3CC2C1CC3(C)[N+:1]#[CH:2].[OH2:3]|(3, 2);((2, 1), 1)
C#[N+]C1(C)CC2C(C(C)C)CC3CC1CC32.O
CC(C)C1CC2CC3CC2C1CC3(C)N=C[OH2+]
CC(=O)O.CC(C)C1CC2CC3CC2C1CC3(C)N=C[OH2+].O=S(=O)([O-])O.[Na+]
CC(C)C1CC2CC3CC2C1CC3(C)N=C[OH2+]
train
pmechdb_split_0
0
56
CC(=O)[O:1][H:2].CCC(C1=C([O-])OC(C)(C)OC1=O)[N:3](C)CC(=O)O|(3, 2);((2, 1), 1)
1
0
true
CC(=O)[O:1][H:2].CCC(C1=C([O-])OC(C)(C)OC1=O)[N:3](C)CC(=O)O|(3, 2);((2, 1), 1)
CC(=O)O.CCC(C1=C([O-])OC(C)(C)OC1=O)N(C)CC(=O)O
CC(=O)[O-].CCC(C1=C([O-])OC(C)(C)OC1=O)[NH+](C)CC(=O)O
CC(=O)[O:1][H:2].CCC(C1=C([O-])OC(C)(C)OC1=O)[N:3](C)CC(=O)O|(3, 2);((2, 1), 1)
CC(=O)O.CCC(C1=C([O-])OC(C)(C)OC1=O)N(C)CC(=O)O
CC(=O)[O-].CCC(C1=C([O-])OC(C)(C)OC1=O)[NH+](C)CC(=O)O
CC(=O)[O-].CCC(C1=C([O-])OC(C)(C)OC1=O)[NH+](C)CC(=O)O
CC(=O)[O-].CCC(C1=C([O-])OC(C)(C)OC1=O)[NH+](C)CC(=O)O
train
pmechdb_split_0
0
57
CC[C:1]([N+]1=CN(C)C=C1)([O-:2])[O:3]C1=CC=C([N+](=O)[O-])C=C1|(2, 1);((1, 3), 3)
1
0
true
CC[C:1]([N+]1=CN(C)C=C1)([O-:2])[O:3]C1=CC=C([N+](=O)[O-])C=C1|(2, 1);((1, 3), 3)
CCC([O-])(OC1=CC=C([N+](=O)[O-])C=C1)[N+]1=CN(C)C=C1
CCC(=O)[N+]1=CN(C)C=C1.O=[N+]([O-])C1=CC=C([O-])C=C1
CC[C:1]([N+]1=CN(C)C=C1)([O-:2])[O:3]C1=CC=C([N+](=O)[O-])C=C1|(2, 1);((1, 3), 3)
CCC([O-])(OC1=CC=C([N+](=O)[O-])C=C1)[N+]1=CN(C)C=C1
CCC(=O)[N+]1=CN(C)C=C1.O=[N+]([O-])C1=CC=C([O-])C=C1
CCC(=O)[N+]1=CN(C)C=C1.O=[N+]([O-])C1=CC=C([O-])C=C1
CCC(=O)[N+]1=CN(C)C=C1.O=[N+]([O-])C1=CC=C([O-])C=C1
train
pmechdb_split_0
0
58
C[CH:1]=[O:2].N#[C-:3]|(3, 1);((1, 2), 2)
1
0
true
C[CH:1]=[O:2].N#[C-:3]|(3, 1);((1, 2), 2)
CC=O.[C-]#N
CC([O-])C#N
C[CH:1]=[O:2].N#[C-:3]|(3, 1);((1, 2), 2)
CC=O.[C-]#N
CC([O-])C#N
CC([O-])C#N
CC([O-])C#N
train
pmechdb_split_0
0
59
CC1=C(CCO)SC=[N+]1CC1=CC=C(CC[N+]2=C(C(CCCOCC3=CC=CC=C3)(C(C3=CC=CO3)[CH:1]=[C:2](C3=NC=CC=C3)[O-:3])[O:4][H:5])SC(CCO)=C2C)C=C1.CCO.CC[NH+](CC)CC.[Br-]|(3, 2);((2, 1), 5);((5, 4), 4)
1
0
true
CC1=C(CCO)SC=[N+]1CC1=CC=C(CC[N+]2=C(C(CCCOCC3=CC=CC=C3)(C(C3=CC=CO3)[CH:1]=[C:2](C3=NC=CC=C3)[O-:3])[O:4][H:5])SC(CCO)=C2C)C=C1.CCO.CC[NH+](CC)CC.[Br-]|(3, 2);((2, 1), 5);((5, 4), 4)
CC1=C(CCO)SC=[N+]1CC1=CC=C(CC[N+]2=C(C(O)(CCCOCC3=CC=CC=C3)C(C=C([O-])C3=NC=CC=C3)C3=CC=CO3)SC(CCO)=C2C)C=C1.CCO.CC[NH+](CC)CC.[Br-]
CC1=C(CCO)SC=[N+]1CC1=CC=C(CC[N+]2=C(C([O-])(CCCOCC3=CC=CC=C3)C(CC(=O)C3=NC=CC=C3)C3=CC=CO3)SC(CCO)=C2C)C=C1.CCO.CC[NH+](CC)CC.[Br-]
CC1=C(CCO)SC=[N+]1CC1=CC=C(CC[N+]2=C(C(CCCOCC3=CC=CC=C3)(C(C3=CC=CO3)[CH:1]=[C:2](C3=NC=CC=C3)[O-:3])[O:4][H:5])SC(CCO)=C2C)C=C1|(3, 2);((2, 1), 5);((5, 4), 4)
CC1=C(CCO)SC=[N+]1CC1=CC=C(CC[N+]2=C(C(O)(CCCOCC3=CC=CC=C3)C(C=C([O-])C3=NC=CC=C3)C3=CC=CO3)SC(CCO)=C2C)C=C1
CC1=C(CCO)SC=[N+]1CC1=CC=C(CC[N+]2=C(C([O-])(CCCOCC3=CC=CC=C3)C(CC(=O)C3=NC=CC=C3)C3=CC=CO3)SC(CCO)=C2C)C=C1
CC1=C(CCO)SC=[N+]1CC1=CC=C(CC[N+]2=C(C([O-])(CCCOCC3=CC=CC=C3)C(CC(=O)C3=NC=CC=C3)C3=CC=CO3)SC(CCO)=C2C)C=C1.CCO.CC[NH+](CC)CC.[Br-]
CC1=C(CCO)SC=[N+]1CC1=CC=C(CC[N+]2=C(C([O-])(CCCOCC3=CC=CC=C3)C(CC(=O)C3=NC=CC=C3)C3=CC=CO3)SC(CCO)=C2C)C=C1
train
pmechdb_split_0
0
60
CC(C)(NO)[OH:1].O[NH2+:2][H:3]|(1, 3);((3, 2), 2)
1
0
true
CC(C)(NO)[OH:1].O[NH2+:2][H:3]|(1, 3);((3, 2), 2)
CC(C)(O)NO.[NH3+]O
CC(C)([OH2+])NO.NO
CC(C)(NO)[OH:1].O[NH2+:2][H:3]|(1, 3);((3, 2), 2)
CC(C)(O)NO.[NH3+]O
CC(C)([OH2+])NO.NO
CC(C)([OH2+])NO.NO
CC(C)([OH2+])NO.NO
train
pmechdb_split_0
0
61
C1CCC([OH:1])CC1.C=CC#N.[H:2][OH2+:3]|(1, 2);((2, 3), 3)
1
0
true
C1CCC([OH:1])CC1.C=CC#N.[H:2][OH2+:3]|(1, 2);((2, 3), 3)
C=CC#N.OC1CCCCC1.[OH3+]
C=CC#N.O.[OH2+]C1CCCCC1
C1CCC([OH:1])CC1.[H:2][OH2+:3]|(1, 2);((2, 3), 3)
OC1CCCCC1.[OH3+]
O.[OH2+]C1CCCCC1
C=CC#N.O.[OH2+]C1CCCCC1
O.[OH2+]C1CCCCC1
train
pmechdb_split_0
0
62
CC(OP(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)[O:1][H:2])(C(=O)C1CCCC2=C(C=CC=C2)C1=O)C1=CC=CC=C1.[OH-:3]|(3, 2);((2, 1), 1)
1
0
true
CC(OP(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)[O:1][H:2])(C(=O)C1CCCC2=C(C=CC=C2)C1=O)C1=CC=CC=C1.[OH-:3]|(3, 2);((2, 1), 1)
CC(OP(O)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)(C(=O)C1CCCC2=C(C=CC=C2)C1=O)C1=CC=CC=C1.[OH-]
CC(OP([O-])(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)(C(=O)C1CCCC2=C(C=CC=C2)C1=O)C1=CC=CC=C1.O
CC(OP(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)[O:1][H:2])(C(=O)C1CCCC2=C(C=CC=C2)C1=O)C1=CC=CC=C1.[OH-:3]|(3, 2);((2, 1), 1)
CC(OP(O)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)(C(=O)C1CCCC2=C(C=CC=C2)C1=O)C1=CC=CC=C1.[OH-]
CC(OP([O-])(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)(C(=O)C1CCCC2=C(C=CC=C2)C1=O)C1=CC=CC=C1.O
CC(OP([O-])(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)(C(=O)C1CCCC2=C(C=CC=C2)C1=O)C1=CC=CC=C1.O
CC(OP([O-])(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)(C(=O)C1CCCC2=C(C=CC=C2)C1=O)C1=CC=CC=C1.O
train
pmechdb_split_0
0
63
COCC[CH:1]=[CH2:2].[H:3][Br:4]|((1, 2), 3);((3, 4), 4)
1
0
true
COCC[CH:1]=[CH2:2].[H:3][Br:4]|((1, 2), 3);((3, 4), 4)
Br.C=CCCOC
C[CH+]CCOC.[Br-]
COCC[CH:1]=[CH2:2].[H:3][Br:4]|((1, 2), 3);((3, 4), 4)
Br.C=CCCOC
C[CH+]CCOC.[Br-]
C[CH+]CCOC.[Br-]
C[CH+]CCOC.[Br-]
train
pmechdb_split_0
0
64
CC(=O)[O-:1].O=C(O)C[NH+:2](C(O)(CCC(=O)C1=CC=CO1)C1=CC=CC=C1)[H:3]|(1, 3);((3, 2), 2)
1
0
true
CC(=O)[O-:1].O=C(O)C[NH+:2](C(O)(CCC(=O)C1=CC=CO1)C1=CC=CC=C1)[H:3]|(1, 3);((3, 2), 2)
CC(=O)[O-].O=C(O)C[NH2+]C(O)(CCC(=O)C1=CC=CO1)C1=CC=CC=C1
CC(=O)O.O=C(O)CNC(O)(CCC(=O)C1=CC=CO1)C1=CC=CC=C1
CC(=O)[O-:1].O=C(O)C[NH+:2](C(O)(CCC(=O)C1=CC=CO1)C1=CC=CC=C1)[H:3]|(1, 3);((3, 2), 2)
CC(=O)[O-].O=C(O)C[NH2+]C(O)(CCC(=O)C1=CC=CO1)C1=CC=CC=C1
CC(=O)O.O=C(O)CNC(O)(CCC(=O)C1=CC=CO1)C1=CC=CC=C1
CC(=O)O.O=C(O)CNC(O)(CCC(=O)C1=CC=CO1)C1=CC=CC=C1
CC(=O)O.O=C(O)CNC(O)(CCC(=O)C1=CC=CO1)C1=CC=CC=C1
train
pmechdb_split_0
0
65
CC[O+:1](C(C)(O)Cl)[H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1)
1
0
true
CC[O+:1](C(C)(O)Cl)[H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1)
CC[OH+]C(C)(O)Cl.O=S(=O)([O-])O
CCOC(C)(O)Cl.O=S(=O)(O)O
CC[O+:1](C(C)(O)Cl)[H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1)
CC[OH+]C(C)(O)Cl.O=S(=O)([O-])O
CCOC(C)(O)Cl.O=S(=O)(O)O
CCOC(C)(O)Cl.O=S(=O)(O)O
CCOC(C)(O)Cl.O=S(=O)(O)O
train
pmechdb_split_0
0
66
CC(Br)C[OH:1].C[CH:2]([H:3])[CH+:4]O|(1, 3);((3, 2), 4)
1
0
true
CC(Br)C[OH:1].C[CH:2]([H:3])[CH+:4]O|(1, 3);((3, 2), 4)
CC(Br)CO.CC[CH+]O
CC(Br)C[OH2+].CC=CO
CC(Br)C[OH:1].C[CH:2]([H:3])[CH+:4]O|(1, 3);((3, 2), 4)
CC(Br)CO.CC[CH+]O
CC(Br)C[OH2+].CC=CO
CC(Br)C[OH2+].CC=CO
CC(Br)C[OH2+].CC=CO
train
pmechdb_split_0
0
67
CC[C:1](C)([N:2]1CCCC1)[OH2+:3]|(2, 1);((1, 3), 3)
1
0
true
CC[C:1](C)([N:2]1CCCC1)[OH2+:3]|(2, 1);((1, 3), 3)
CCC(C)([OH2+])N1CCCC1
CCC(C)=[N+]1CCCC1.O
CC[C:1](C)([N:2]1CCCC1)[OH2+:3]|(2, 1);((1, 3), 3)
CCC(C)([OH2+])N1CCCC1
CCC(C)=[N+]1CCCC1.O
CCC(C)=[N+]1CCCC1.O
CCC(C)=[N+]1CCCC1.O
train
pmechdb_split_0
0
68
C[C:1]1([H:2])CCCC[C+:3]1C.O=P(O)(O)[O-:4]|(4, 2);((2, 1), 3)
1
0
true
C[C:1]1([H:2])CCCC[C+:3]1C.O=P(O)(O)[O-:4]|(4, 2);((2, 1), 3)
C[C+]1CCCCC1C.O=P([O-])(O)O
CC1=C(C)CCCC1.O=P(O)(O)O
C[C:1]1([H:2])CCCC[C+:3]1C.O=P(O)(O)[O-:4]|(4, 2);((2, 1), 3)
C[C+]1CCCCC1C.O=P([O-])(O)O
CC1=C(C)CCCC1.O=P(O)(O)O
CC1=C(C)CCCC1.O=P(O)(O)O
CC1=C(C)CCCC1.O=P(O)(O)O
train
pmechdb_split_0
0
69
CCNCC.CC[N+:1](CC)=[CH:2]C=C(C)C.O=C1CCC[C:3]([OH:4])=[CH:5]1|(4, 3);((3, 5), 2);((2, 1), 1)
1
0
true
CCNCC.CC[N+:1](CC)=[CH:2]C=C(C)C.O=C1CCC[C:3]([OH:4])=[CH:5]1|(4, 3);((3, 5), 2);((2, 1), 1)
CCNCC.CC[N+](=CC=C(C)C)CC.O=C1C=C(O)CCC1
CCN(CC)C(C=C(C)C)C1C(=O)CCCC1=[OH+].CCNCC
CC[N+:1](CC)=[CH:2]C=C(C)C.O=C1CCC[C:3]([OH:4])=[CH:5]1|(4, 3);((3, 5), 2);((2, 1), 1)
CC[N+](=CC=C(C)C)CC.O=C1C=C(O)CCC1
CCN(CC)C(C=C(C)C)C1C(=O)CCCC1=[OH+]
CCN(CC)C(C=C(C)C)C1C(=O)CCCC1=[OH+].CCNCC
CCN(CC)C(C=C(C)C)C1C(=O)CCCC1=[OH+]
train
pmechdb_split_0
0
70
BrC1=CC=C2C(=C1)CCCC2=[O:1].C1COCCN1.[Cl][Ti:2]([Cl])([Cl])[Cl]|(1, 2)
1
0
true
BrC1=CC=C2C(=C1)CCCC2=[O:1].C1COCCN1.[Cl][Ti:2]([Cl])([Cl])[Cl]|(1, 2)
C1COCCN1.O=C1CCCC2=CC(Br)=CC=C12.[Cl][Ti]([Cl])([Cl])[Cl]
C1COCCN1.[Cl][Ti-]([Cl])([Cl])([Cl])[O+]=C1CCCC2=CC(Br)=CC=C12
BrC1=CC=C2C(=C1)CCCC2=[O:1].[Cl][Ti:2]([Cl])([Cl])[Cl]|(1, 2)
O=C1CCCC2=CC(Br)=CC=C12.[Cl][Ti]([Cl])([Cl])[Cl]
[Cl][Ti-]([Cl])([Cl])([Cl])[O+]=C1CCCC2=CC(Br)=CC=C12
C1COCCN1.[Cl][Ti-]([Cl])([Cl])([Cl])[O+]=C1CCCC2=CC(Br)=CC=C12
[Cl][Ti-]([Cl])([Cl])([Cl])[O+]=C1CCCC2=CC(Br)=CC=C12
train
pmechdb_split_0
0
71
C1=CC=NC=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.CCOC(=O)C12CCC(C[C:1]1([NH:2]CC1=CC=CC=C1)[OH2+:3])C2(C)C|(2, 1);((1, 3), 3)
1
0
true
C1=CC=NC=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.CCOC(=O)C12CCC(C[C:1]1([NH:2]CC1=CC=CC=C1)[OH2+:3])C2(C)C|(2, 1);((1, 3), 3)
C1=CC=NC=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.CCOC(=O)C12CCC(CC1([OH2+])NCC1=CC=CC=C1)C2(C)C
C1=CC=NC=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.CCOC(=O)C12CCC(CC1=[NH+]CC1=CC=CC=C1)C2(C)C.O
CCOC(=O)C12CCC(C[C:1]1([NH:2]CC1=CC=CC=C1)[OH2+:3])C2(C)C|(2, 1);((1, 3), 3)
CCOC(=O)C12CCC(CC1([OH2+])NCC1=CC=CC=C1)C2(C)C
CCOC(=O)C12CCC(CC1=[NH+]CC1=CC=CC=C1)C2(C)C.O
C1=CC=NC=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.CCOC(=O)C12CCC(CC1=[NH+]CC1=CC=CC=C1)C2(C)C.O
CCOC(=O)C12CCC(CC1=[NH+]CC1=CC=CC=C1)C2(C)C.O
train
pmechdb_split_0
0
72
CCOC(=O)C(C(C)=O)C(C(=O)OCC)C(C)(N)[O-:1].CO.[H:2][NH3+:3]|(1, 2);((2, 3), 3)
1
0
true
CCOC(=O)C(C(C)=O)C(C(=O)OCC)C(C)(N)[O-:1].CO.[H:2][NH3+:3]|(1, 2);((2, 3), 3)
CCOC(=O)C(C(C)=O)C(C(=O)OCC)C(C)(N)[O-].CO.[NH4+]
CCOC(=O)C(C(C)=O)C(C(=O)OCC)C(C)(N)O.CO.N
CCOC(=O)C(C(C)=O)C(C(=O)OCC)C(C)(N)[O-:1].[H:2][NH3+:3]|(1, 2);((2, 3), 3)
CCOC(=O)C(C(C)=O)C(C(=O)OCC)C(C)(N)[O-].[NH4+]
CCOC(=O)C(C(C)=O)C(C(=O)OCC)C(C)(N)O.N
CCOC(=O)C(C(C)=O)C(C(=O)OCC)C(C)(N)O.CO.N
CCOC(=O)C(C(C)=O)C(C(=O)OCC)C(C)(N)O.N
train
pmechdb_split_0
0
73
O=P(O)(O)[O:1][H:2].[OH2:3]|(3, 2);((2, 1), 1)
1
0
true
O=P(O)(O)[O:1][H:2].[OH2:3]|(3, 2);((2, 1), 1)
O.O=P(O)(O)O
O=P([O-])(O)O.[OH3+]
O=P(O)(O)[O:1][H:2].[OH2:3]|(3, 2);((2, 1), 1)
O.O=P(O)(O)O
O=P([O-])(O)O.[OH3+]
O=P([O-])(O)O.[OH3+]
O=P([O-])(O)O.[OH3+]
train
pmechdb_split_0
0
74
[S-][CH+:1][NH2:2]|(2, 1)
1
0
true
[S-][CH+:1][NH2:2]|(2, 1)
N[CH+][S-]
[NH2+]=C[S-]
[S-][CH+:1][NH2:2]|(2, 1)
N[CH+][S-]
[NH2+]=C[S-]
[NH2+]=C[S-]
[NH2+]=C[S-]
train
pmechdb_split_0
0
75
CCC1CCCC(C)[CH:1]1[Cl:2].[OH-:3]|(3, 1);((1, 2), 2)
1
0
true
CCC1CCCC(C)[CH:1]1[Cl:2].[OH-:3]|(3, 1);((1, 2), 2)
CCC1CCCC(C)C1Cl.[OH-]
CCC1CCCC(C)C1O.[Cl-]
CCC1CCCC(C)[CH:1]1[Cl:2].[OH-:3]|(3, 1);((1, 2), 2)
CCC1CCCC(C)C1Cl.[OH-]
CCC1CCCC(C)C1O.[Cl-]
CCC1CCCC(C)C1O.[Cl-]
CCC1CCCC(C)C1O.[Cl-]
train
pmechdb_split_0
0
76
C1=CC=C(C[N:1]2C(C3=CC=CC=C3)=CC[C:2]2(C2=CC=CC=C2)[OH2+:3])C=C1.CC(=O)[O-].O|(1, 2);((2, 3), 3)
1
0
true
C1=CC=C(C[N:1]2C(C3=CC=CC=C3)=CC[C:2]2(C2=CC=CC=C2)[OH2+:3])C=C1.CC(=O)[O-].O|(1, 2);((2, 3), 3)
CC(=O)[O-].O.[OH2+]C1(C2=CC=CC=C2)CC=C(C2=CC=CC=C2)N1CC1=CC=CC=C1
C1=C(C2=CC=CC=C2)[N+](CC2=CC=CC=C2)=C(C2=CC=CC=C2)C1.CC(=O)[O-].O.O
C1=CC=C(C[N:1]2C(C3=CC=CC=C3)=CC[C:2]2(C2=CC=CC=C2)[OH2+:3])C=C1|(1, 2);((2, 3), 3)
[OH2+]C1(C2=CC=CC=C2)CC=C(C2=CC=CC=C2)N1CC1=CC=CC=C1
C1=C(C2=CC=CC=C2)[N+](CC2=CC=CC=C2)=C(C2=CC=CC=C2)C1.O
C1=C(C2=CC=CC=C2)[N+](CC2=CC=CC=C2)=C(C2=CC=CC=C2)C1.CC(=O)[O-].O.O
C1=C(C2=CC=CC=C2)[N+](CC2=CC=CC=C2)=C(C2=CC=CC=C2)C1.O
train
pmechdb_split_0
0
77
CC1=CC=C(S(=O)(=O)N2C=C(C=[N:1][N-:2][S:3](=O)(=O)C3=CC=C(C)C=C3)C3=CC=CC=C32)C=C1.[Li][OH+]C(C)(C)C|(1, 2);((2, 3), 3)
1
0
true
CC1=CC=C(S(=O)(=O)N2C=C(C=[N:1][N-:2][S:3](=O)(=O)C3=CC=C(C)C=C3)C3=CC=CC=C32)C=C1.[Li][OH+]C(C)(C)C|(1, 2);((2, 3), 3)
CC1=CC=C(S(=O)(=O)[N-]N=CC2=CN(S(=O)(=O)C3=CC=C(C)C=C3)C3=CC=CC=C23)C=C1.[Li][OH+]C(C)(C)C
CC1=CC=C(S(=O)(=O)N2C=C(C=[N+]=[N-])C3=CC=CC=C32)C=C1.CC1=CC=C([S-](=O)=O)C=C1.[Li][OH+]C(C)(C)C
CC1=CC=C(S(=O)(=O)N2C=C(C=[N:1][N-:2][S:3](=O)(=O)C3=CC=C(C)C=C3)C3=CC=CC=C32)C=C1|(1, 2);((2, 3), 3)
CC1=CC=C(S(=O)(=O)[N-]N=CC2=CN(S(=O)(=O)C3=CC=C(C)C=C3)C3=CC=CC=C23)C=C1
CC1=CC=C(S(=O)(=O)N2C=C(C=[N+]=[N-])C3=CC=CC=C32)C=C1.CC1=CC=C([S-](=O)=O)C=C1
CC1=CC=C(S(=O)(=O)N2C=C(C=[N+]=[N-])C3=CC=CC=C32)C=C1.CC1=CC=C([S-](=O)=O)C=C1.[Li][OH+]C(C)(C)C
CC1=CC=C(S(=O)(=O)N2C=C(C=[N+]=[N-])C3=CC=CC=C32)C=C1.CC1=CC=C([S-](=O)=O)C=C1
train
pmechdb_split_0
0
78
O=S(=O)(O)[O-:1].O=[N+]([O-])[C:2]1([H:3])C2=C(C=C[CH+:4]1)C=C(S(=O)(=O)O)C=C2|(1, 3);((3, 2), 4)
1
0
true
O=S(=O)(O)[O-:1].O=[N+]([O-])[C:2]1([H:3])C2=C(C=C[CH+:4]1)C=C(S(=O)(=O)O)C=C2|(1, 3);((3, 2), 4)
O=S(=O)([O-])O.O=[N+]([O-])C1[CH+]C=CC2=C1C=CC(S(=O)(=O)O)=C2
O=S(=O)(O)O.O=[N+]([O-])C1=CC=CC2=C1C=CC(S(=O)(=O)O)=C2
O=S(=O)(O)[O-:1].O=[N+]([O-])[C:2]1([H:3])C2=C(C=C[CH+:4]1)C=C(S(=O)(=O)O)C=C2|(1, 3);((3, 2), 4)
O=S(=O)([O-])O.O=[N+]([O-])C1[CH+]C=CC2=C1C=CC(S(=O)(=O)O)=C2
O=S(=O)(O)O.O=[N+]([O-])C1=CC=CC2=C1C=CC(S(=O)(=O)O)=C2
O=S(=O)(O)O.O=[N+]([O-])C1=CC=CC2=C1C=CC(S(=O)(=O)O)=C2
O=S(=O)(O)O.O=[N+]([O-])C1=CC=CC2=C1C=CC(S(=O)(=O)O)=C2
train
pmechdb_split_0
0
79
CN[CH:1]([N:2](C)C)[OH2+:3].[Cl-]|(2, 1);((1, 3), 3)
1
0
true
CN[CH:1]([N:2](C)C)[OH2+:3].[Cl-]|(2, 1);((1, 3), 3)
CNC([OH2+])N(C)C.[Cl-]
CNC=[N+](C)C.O.[Cl-]
CN[CH:1]([N:2](C)C)[OH2+:3]|(2, 1);((1, 3), 3)
CNC([OH2+])N(C)C
CNC=[N+](C)C.O
CNC=[N+](C)C.O.[Cl-]
CNC=[N+](C)C.O
train
pmechdb_split_0
0
80
C=C[NH+:1](C)[H:2].[OH2:3]|(3, 2);((2, 1), 1)
1
0
true
C=C[NH+:1](C)[H:2].[OH2:3]|(3, 2);((2, 1), 1)
C=C[NH2+]C.O
C=CNC.[OH3+]
C=C[NH+:1](C)[H:2].[OH2:3]|(3, 2);((2, 1), 1)
C=C[NH2+]C.O
C=CNC.[OH3+]
C=CNC.[OH3+]
C=CNC.[OH3+]
train
pmechdb_split_0
0
81
CO.O=S(=O)(O)[O:1][H:2].OC(C1=C(Br)SC=C1)=[O:3]|(3, 2);((2, 1), 1)
1
0
true
CO.O=S(=O)(O)[O:1][H:2].OC(C1=C(Br)SC=C1)=[O:3]|(3, 2);((2, 1), 1)
CO.O=C(O)C1=C(Br)SC=C1.O=S(=O)(O)O
CO.O=S(=O)([O-])O.OC(=[OH+])C1=C(Br)SC=C1
O=S(=O)(O)[O:1][H:2].OC(C1=C(Br)SC=C1)=[O:3]|(3, 2);((2, 1), 1)
O=C(O)C1=C(Br)SC=C1.O=S(=O)(O)O
O=S(=O)([O-])O.OC(=[OH+])C1=C(Br)SC=C1
CO.O=S(=O)([O-])O.OC(=[OH+])C1=C(Br)SC=C1
O=S(=O)([O-])O.OC(=[OH+])C1=C(Br)SC=C1
train
pmechdb_split_0
0
82
OC=[O+:1][H:2].[OH2:3]|(3, 2);((2, 1), 1)
1
0
true
OC=[O+:1][H:2].[OH2:3]|(3, 2);((2, 1), 1)
O.OC=[OH+]
O=CO.[OH3+]
OC=[O+:1][H:2].[OH2:3]|(3, 2);((2, 1), 1)
O.OC=[OH+]
O=CO.[OH3+]
O=CO.[OH3+]
O=CO.[OH3+]
train
pmechdb_split_0
0
83
CCC[CH2:1][Li:2].C[Si](C)(C)[C:3]1([H:4])SCCCS1|((2, 1), 4);((4, 3), 3)
1
0
true
CCC[CH2:1][Li:2].C[Si](C)(C)[C:3]1([H:4])SCCCS1|((2, 1), 4);((4, 3), 3)
C[Si](C)(C)C1SCCCS1.[Li][CH2]CCC
CCCC.C[Si](C)(C)[C-]1SCCCS1.[Li+]
CCC[CH2:1][Li:2].C[Si](C)(C)[C:3]1([H:4])SCCCS1|((2, 1), 4);((4, 3), 3)
C[Si](C)(C)C1SCCCS1.[Li][CH2]CCC
CCCC.C[Si](C)(C)[C-]1SCCCS1.[Li+]
CCCC.C[Si](C)(C)[C-]1SCCCS1.[Li+]
CCCC.C[Si](C)(C)[C-]1SCCCS1.[Li+]
train
pmechdb_split_0
0
84
CC=CC[O+:1](CC)[H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1)
1
0
true
CC=CC[O+:1](CC)[H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1)
CC=CC[OH+]CC.O=S(=O)([O-])O
CC=CCOCC.O=S(=O)(O)O
CC=CC[O+:1](CC)[H:2].O=S(=O)(O)[O-:3]|(3, 2);((2, 1), 1)
CC=CC[OH+]CC.O=S(=O)([O-])O
CC=CCOCC.O=S(=O)(O)O
CC=CCOCC.O=S(=O)(O)O
CC=CCOCC.O=S(=O)(O)O
train
pmechdb_split_0
0
85
COP(=O)(CC=[O:1])OC.[Li+:2]|(1, 2)
1
0
true
COP(=O)(CC=[O:1])OC.[Li+:2]|(1, 2)
COP(=O)(CC=O)OC.[Li+]
[Li][O+]=CCP(=O)(OC)OC
COP(=O)(CC=[O:1])OC.[Li+:2]|(1, 2)
COP(=O)(CC=O)OC.[Li+]
[Li][O+]=CCP(=O)(OC)OC
[Li][O+]=CCP(=O)(OC)OC
[Li][O+]=CCP(=O)(OC)OC
train
pmechdb_split_0
0
86
CO[C:1]1=[CH:2]OC=C1.O=[N+:3]=[O:4]|((1, 2), 3);((3, 4), 4)
1
0
true
CO[C:1]1=[CH:2]OC=C1.O=[N+:3]=[O:4]|((1, 2), 3);((3, 4), 4)
COC1=COC=C1.O=[N+]=O
CO[C+]1C=COC1[N+](=O)[O-]
CO[C:1]1=[CH:2]OC=C1.O=[N+:3]=[O:4]|((1, 2), 3);((3, 4), 4)
COC1=COC=C1.O=[N+]=O
CO[C+]1C=COC1[N+](=O)[O-]
CO[C+]1C=COC1[N+](=O)[O-]
CO[C+]1C=COC1[N+](=O)[O-]
train
pmechdb_split_0
0
87
CC(C)(C)[Si:1](C)(C)Cl.CC(O)C1=C2C=CC=CC2=CC=C1.CN(C)C1=CC=[N:2]C=C1|(2, 1)
1
0
true
CC(C)(C)[Si:1](C)(C)Cl.CC(O)C1=C2C=CC=CC2=CC=C1.CN(C)C1=CC=[N:2]C=C1|(2, 1)
CC(C)(C)[Si](C)(C)Cl.CC(O)C1=C2C=CC=CC2=CC=C1.CN(C)C1=CC=NC=C1
CC(O)C1=C2C=CC=CC2=CC=C1.CN(C)C1=CC=[N+]([Si-](C)(C)(Cl)C(C)(C)C)C=C1
CC(C)(C)[Si:1](C)(C)Cl.CN(C)C1=CC=[N:2]C=C1|(2, 1)
CC(C)(C)[Si](C)(C)Cl.CN(C)C1=CC=NC=C1
CN(C)C1=CC=[N+]([Si-](C)(C)(Cl)C(C)(C)C)C=C1
CC(O)C1=C2C=CC=CC2=CC=C1.CN(C)C1=CC=[N+]([Si-](C)(C)(Cl)C(C)(C)C)C=C1
CN(C)C1=CC=[N+]([Si-](C)(C)(Cl)C(C)(C)C)C=C1
train
pmechdb_split_0
0
88
CC(C)[N](C(C)C)[Li:1].COC(CCC12C3NC4C(CCC45CCCC51)C2(C)CCC3C(C)C)=[O:2]|(2, 1)
1
0
true
CC(C)[N](C(C)C)[Li:1].COC(CCC12C3NC4C(CCC45CCCC51)C2(C)CCC3C(C)C)=[O:2]|(2, 1)
COC(=O)CCC12C3NC4C(CCC45CCCC51)C2(C)CCC3C(C)C.[Li][N](C(C)C)C(C)C
COC(CCC12C3NC4C(CCC45CCCC51)C2(C)CCC3C(C)C)=[O+][Li-][N](C(C)C)C(C)C
CC(C)[N](C(C)C)[Li:1].COC(CCC12C3NC4C(CCC45CCCC51)C2(C)CCC3C(C)C)=[O:2]|(2, 1)
COC(=O)CCC12C3NC4C(CCC45CCCC51)C2(C)CCC3C(C)C.[Li][N](C(C)C)C(C)C
COC(CCC12C3NC4C(CCC45CCCC51)C2(C)CCC3C(C)C)=[O+][Li-][N](C(C)C)C(C)C
COC(CCC12C3NC4C(CCC45CCCC51)C2(C)CCC3C(C)C)=[O+][Li-][N](C(C)C)C(C)C
COC(CCC12C3NC4C(CCC45CCCC51)C2(C)CCC3C(C)C)=[O+][Li-][N](C(C)C)C(C)C
train
pmechdb_split_0
0
89
[Li][O:1][C:2](C)=[CH2:3]|(1, 2);((2, 3), 3)
1
0
true
[Li][O:1][C:2](C)=[CH2:3]|(1, 2);((2, 3), 3)
[Li][O]C(=C)C
[Li][O+]=C([CH2-])C
[Li][O:1][C:2](C)=[CH2:3]|(1, 2);((2, 3), 3)
[Li][O]C(=C)C
[Li][O+]=C([CH2-])C
[Li][O+]=C([CH2-])C
[Li][O+]=C([CH2-])C
train
pmechdb_split_0
0
90
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=C[CH2:1][OH2+:2]|((1, 2), 2)
1
0
true
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=C[CH2:1][OH2+:2]|((1, 2), 2)
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC[OH2+]
O.[CH2+]C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=C[CH2:1][OH2+:2]|((1, 2), 2)
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC[OH2+]
O.[CH2+]C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
O.[CH2+]C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
O.[CH2+]C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
train
pmechdb_split_0
0
91
C1=CC2=CC=CC(C3([OH:1])CCCC3)=C2C=C1.C1=CC=CC=C1.CC1=CC=C(S(=O)(=O)[O:2][H:3])C=C1|(1, 3);((3, 2), 2)
1
0
true
C1=CC2=CC=CC(C3([OH:1])CCCC3)=C2C=C1.C1=CC=CC=C1.CC1=CC=C(S(=O)(=O)[O:2][H:3])C=C1|(1, 3);((3, 2), 2)
C1=CC=CC=C1.CC1=CC=C(S(=O)(=O)O)C=C1.OC1(C2=CC=CC3=CC=CC=C23)CCCC1
C1=CC=CC=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.[OH2+]C1(C2=C3C=CC=CC3=CC=C2)CCCC1
C1=CC2=CC=CC(C3([OH:1])CCCC3)=C2C=C1.CC1=CC=C(S(=O)(=O)[O:2][H:3])C=C1|(1, 3);((3, 2), 2)
CC1=CC=C(S(=O)(=O)O)C=C1.OC1(C2=CC=CC3=CC=CC=C23)CCCC1
CC1=CC=C(S(=O)(=O)[O-])C=C1.[OH2+]C1(C2=C3C=CC=CC3=CC=C2)CCCC1
C1=CC=CC=C1.CC1=CC=C(S(=O)(=O)[O-])C=C1.[OH2+]C1(C2=C3C=CC=CC3=CC=C2)CCCC1
CC1=CC=C(S(=O)(=O)[O-])C=C1.[OH2+]C1(C2=C3C=CC=CC3=CC=C2)CCCC1
train
pmechdb_split_0
0
92
CC(C)[O-].CCC(CC(C)C)[O][Al-:1]([O]C(C)C)([O]C(C)C)[OH+:2]C(C)C|((1, 2), 2)
1
0
true
CC(C)[O-].CCC(CC(C)C)[O][Al-:1]([O]C(C)C)([O]C(C)C)[OH+:2]C(C)C|((1, 2), 2)
CC(C)[O-].CCC(CC(C)C)[O][Al-]([O]C(C)C)([O]C(C)C)[OH+]C(C)C
CC(C)O.CC(C)[O-].CCC(CC(C)C)[O][Al]([O]C(C)C)[O]C(C)C
CCC(CC(C)C)[O][Al-:1]([O]C(C)C)([O]C(C)C)[OH+:2]C(C)C|((1, 2), 2)
CCC(CC(C)C)[O][Al-]([O]C(C)C)([O]C(C)C)[OH+]C(C)C
CC(C)O.CCC(CC(C)C)[O][Al]([O]C(C)C)[O]C(C)C
CC(C)O.CC(C)[O-].CCC(CC(C)C)[O][Al]([O]C(C)C)[O]C(C)C
CC(C)O.CCC(CC(C)C)[O][Al]([O]C(C)C)[O]C(C)C
train
pmechdb_split_0
0
93
C[C+:1](C)C.[Br-:2]|(2, 1)
1
0
true
C[C+:1](C)C.[Br-:2]|(2, 1)
C[C+](C)C.[Br-]
CC(C)(C)Br
C[C+:1](C)C.[Br-:2]|(2, 1)
C[C+](C)C.[Br-]
CC(C)(C)Br
CC(C)(C)Br
CC(C)(C)Br
train
pmechdb_split_0
0
94
CO[C:1](OC)=[NH2+:2].[OH2:3]|(3, 1);((1, 2), 2)
1
0
true
CO[C:1](OC)=[NH2+:2].[OH2:3]|(3, 1);((1, 2), 2)
COC(=[NH2+])OC.O
COC(N)([OH2+])OC
CO[C:1](OC)=[NH2+:2].[OH2:3]|(3, 1);((1, 2), 2)
COC(=[NH2+])OC.O
COC(N)([OH2+])OC
COC(N)([OH2+])OC
COC(N)([OH2+])OC
train
pmechdb_split_0
0
95
CC1=CC23C(=O)C(CC(O[S+](C)[CH2:1][H:2])C(O)C24OC(=O)OC14)C1C(CC3C)C1(C)C.CC[N:3](CC)CC|(3, 2);((2, 1), 1)
1
0
true
CC1=CC23C(=O)C(CC(O[S+](C)[CH2:1][H:2])C(O)C24OC(=O)OC14)C1C(CC3C)C1(C)C.CC[N:3](CC)CC|(3, 2);((2, 1), 1)
CC1=CC23C(=O)C(CC(O[S+](C)C)C(O)C24OC(=O)OC14)C1C(CC3C)C1(C)C.CCN(CC)CC
CC[NH+](CC)CC.[CH2-][S+](C)OC1CC2C(=O)C3(C=C(C)C4OC(=O)OC43C1O)C(C)CC1C2C1(C)C
CC1=CC23C(=O)C(CC(O[S+](C)[CH2:1][H:2])C(O)C24OC(=O)OC14)C1C(CC3C)C1(C)C.CC[N:3](CC)CC|(3, 2);((2, 1), 1)
CC1=CC23C(=O)C(CC(O[S+](C)C)C(O)C24OC(=O)OC14)C1C(CC3C)C1(C)C.CCN(CC)CC
CC[NH+](CC)CC.[CH2-][S+](C)OC1CC2C(=O)C3(C=C(C)C4OC(=O)OC43C1O)C(C)CC1C2C1(C)C
CC[NH+](CC)CC.[CH2-][S+](C)OC1CC2C(=O)C3(C=C(C)C4OC(=O)OC43C1O)C(C)CC1C2C1(C)C
CC[NH+](CC)CC.[CH2-][S+](C)OC1CC2C(=O)C3(C=C(C)C4OC(=O)OC43C1O)C(C)CC1C2C1(C)C
train
pmechdb_split_0
0
96
CC1=NC(=O)C([N+](=O)[O-])([N+](=O)[O-])C(O)=[N:1]1.O.O=S(=O)(O)[O:2][H:3]|(1, 3);((3, 2), 2)
1
0
true
CC1=NC(=O)C([N+](=O)[O-])([N+](=O)[O-])C(O)=[N:1]1.O.O=S(=O)(O)[O:2][H:3]|(1, 3);((3, 2), 2)
CC1=NC(=O)C([N+](=O)[O-])([N+](=O)[O-])C(O)=N1.O.O=S(=O)(O)O
CC1=NC(=O)C([N+](=O)[O-])([N+](=O)[O-])C(O)=[NH+]1.O.O=S(=O)([O-])O
CC1=NC(=O)C([N+](=O)[O-])([N+](=O)[O-])C(O)=[N:1]1.O=S(=O)(O)[O:2][H:3]|(1, 3);((3, 2), 2)
CC1=NC(=O)C([N+](=O)[O-])([N+](=O)[O-])C(O)=N1.O=S(=O)(O)O
CC1=NC(=O)C([N+](=O)[O-])([N+](=O)[O-])C(O)=[NH+]1.O=S(=O)([O-])O
CC1=NC(=O)C([N+](=O)[O-])([N+](=O)[O-])C(O)=[NH+]1.O.O=S(=O)([O-])O
CC1=NC(=O)C([N+](=O)[O-])([N+](=O)[O-])C(O)=[NH+]1.O=S(=O)([O-])O
train
pmechdb_split_0
0
97
C1CCC(=[O:1])CC1.CC(=O)OC1(C(C)=O)CCC2C3CC=C4CC([O][Al:2]([O]C(C)C)[O]C(C)C)CCC4(C)C3CCC21C.CC(C)O.CC(C)[O-]|(1, 2)
1
0
true
C1CCC(=[O:1])CC1.CC(=O)OC1(C(C)=O)CCC2C3CC=C4CC([O][Al:2]([O]C(C)C)[O]C(C)C)CCC4(C)C3CCC21C.CC(C)O.CC(C)[O-]|(1, 2)
CC(=O)OC1(C(C)=O)CCC2C3CC=C4CC([O][Al]([O]C(C)C)[O]C(C)C)CCC4(C)C3CCC21C.CC(C)O.CC(C)[O-].O=C1CCCCC1
CC(=O)OC1(C(C)=O)CCC2C3CC=C4CC([O][Al-]([O]C(C)C)([O]C(C)C)[O+]=C5CCCCC5)CCC4(C)C3CCC21C.CC(C)O.CC(C)[O-]
C1CCC(=[O:1])CC1.CC(=O)OC1(C(C)=O)CCC2C3CC=C4CC([O][Al:2]([O]C(C)C)[O]C(C)C)CCC4(C)C3CCC21C|(1, 2)
CC(=O)OC1(C(C)=O)CCC2C3CC=C4CC([O][Al]([O]C(C)C)[O]C(C)C)CCC4(C)C3CCC21C.O=C1CCCCC1
CC(=O)OC1(C(C)=O)CCC2C3CC=C4CC([O][Al-]([O]C(C)C)([O]C(C)C)[O+]=C5CCCCC5)CCC4(C)C3CCC21C
CC(=O)OC1(C(C)=O)CCC2C3CC=C4CC([O][Al-]([O]C(C)C)([O]C(C)C)[O+]=C5CCCCC5)CCC4(C)C3CCC21C.CC(C)O.CC(C)[O-]
CC(=O)OC1(C(C)=O)CCC2C3CC=C4CC([O][Al-]([O]C(C)C)([O]C(C)C)[O+]=C5CCCCC5)CCC4(C)C3CCC21C
train
pmechdb_split_0
0
98
CO[C:1](Cl)([NH2+:2]C)[O-:3]|(3, 1);((1, 2), 2)
1
0
true
CO[C:1](Cl)([NH2+:2]C)[O-:3]|(3, 1);((1, 2), 2)
C[NH2+]C([O-])(Cl)OC
CN.COC(=O)Cl
CO[C:1](Cl)([NH2+:2]C)[O-:3]|(3, 1);((1, 2), 2)
C[NH2+]C([O-])(Cl)OC
CN.COC(=O)Cl
CN.COC(=O)Cl
CN.COC(=O)Cl
train
pmechdb_split_0
0
99
C=C[C:1](O)([O:2]C(C)=O)[O-:3]|(3, 1);((1, 2), 2)
1
0
true
C=C[C:1](O)([O:2]C(C)=O)[O-:3]|(3, 1);((1, 2), 2)
C=CC([O-])(O)OC(C)=O
C=CC(=O)O.CC(=O)[O-]
C=C[C:1](O)([O:2]C(C)=O)[O-:3]|(3, 1);((1, 2), 2)
C=CC([O-])(O)OC(C)=O
C=CC(=O)O.CC(=O)[O-]
C=CC(=O)O.CC(=O)[O-]
C=CC(=O)O.CC(=O)[O-]
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