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Datasets:
SchwallerGroup
/
flower_dataset

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Auto-converted to Parquet Duplicate
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
0
C1COCCO1.CCO[C:1](C1(CCCC2=C3C=C(OC)C=CC3=NC=C2F)CCN(CCSC2=CC=CC=C2)CC1)=[O:2].CO.[Na+].[OH-:3]|(3, 1);((1, 2), 2)
train
flower_new
train_1
1
2
0
true
C1COCCO1.CCO[C:1](C1(CCCC2=C3C=C(OC)C=CC3=NC=C2F)CCN(CCSC2=CC=CC=C2)CC1)=[O:2].CO.[Na+].[OH-:3]|(3, 1);((1, 2), 2)
C1COCCO1.CCOC(=O)C1(CCCC2=C3C=C(OC)C=CC3=NC=C2F)CCN(CCSC2=CC=CC=C2)CC1.CO.[Na+].[OH-]
C1COCCO1.CCOC([O-])(O)C1(CCCC2=C3C=C(OC)C=CC3=NC=C2F)CCN(CCSC2=CC=CC=C2)CC1.CO.[Na+]
CCO[C:1](C1(CCCC2=C3C=C(OC)C=CC3=NC=C2F)CCN(CCSC2=CC=CC=C2)CC1)=[O:2].[OH-:3]|(3, 1);((1, 2), 2)
CCOC(=O)C1(CCCC2=C3C=C(OC)C=CC3=NC=C2F)CCN(CCSC2=CC=CC=C2)CC1.[OH-]
CCOC([O-])(O)C1(CCCC2=C3C=C(OC)C=CC3=NC=C2F)CCN(CCSC2=CC=CC=C2)CC1
C1COCCO1.CC[O-].CO.COC1=CC2=C(CCCC3(C(=O)O)CCN(CCSC4=CC=CC=C4)CC3)C(F)=CN=C2C=C1.[Na+]
CC[O-].COC1=CC2=C(CCCC3(C(=O)O)CCN(CCSC4=CC=CC=C4)CC3)C(F)=CN=C2C=C1
C1COCCO1.CCOC(=O)C1(CCCC2=C3C=C(OC)C=CC3=NC=C2F)CCN(CCSC2=CC=CC=C2)CC1.CO.[Na+].[OH-]
0
C1COCCO1.CC[O:1][C:2](O)(C1(CCCC2=C3C=C(OC)C=CC3=NC=C2F)CCN(CCSC2=CC=CC=C2)CC1)[O-:3].CO.[Na+]|(3, 2);((2, 1), 1)
train
flower_new
train_1
0
2
1
true
C1COCCO1.CC[O:1][C:2](O)(C1(CCCC2=C3C=C(OC)C=CC3=NC=C2F)CCN(CCSC2=CC=CC=C2)CC1)[O-:3].CO.[Na+]|(3, 2);((2, 1), 1)
C1COCCO1.CCOC([O-])(O)C1(CCCC2=C3C=C(OC)C=CC3=NC=C2F)CCN(CCSC2=CC=CC=C2)CC1.CO.[Na+]
C1COCCO1.CC[O-].CO.COC1=CC2=C(CCCC3(C(=O)O)CCN(CCSC4=CC=CC=C4)CC3)C(F)=CN=C2C=C1.[Na+]
CC[O:1][C:2](O)(C1(CCCC2=C3C=C(OC)C=CC3=NC=C2F)CCN(CCSC2=CC=CC=C2)CC1)[O-:3]|(3, 2);((2, 1), 1)
CCOC([O-])(O)C1(CCCC2=C3C=C(OC)C=CC3=NC=C2F)CCN(CCSC2=CC=CC=C2)CC1
CC[O-].COC1=CC2=C(CCCC3(C(=O)O)CCN(CCSC4=CC=CC=C4)CC3)C(F)=CN=C2C=C1
C1COCCO1.CC[O-].CO.COC1=CC2=C(CCCC3(C(=O)O)CCN(CCSC4=CC=CC=C4)CC3)C(F)=CN=C2C=C1.[Na+]
CC[O-].COC1=CC2=C(CCCC3(C(=O)O)CCN(CCSC4=CC=CC=C4)CC3)C(F)=CN=C2C=C1
C1COCCO1.CCOC(=O)C1(CCCC2=C3C=C(OC)C=CC3=NC=C2F)CCN(CCSC2=CC=CC=C2)CC1.CCOC([O-])(O)C1(CCCC2=C3C=C(OC)C=CC3=NC=C2F)CCN(CCSC2=CC=CC=C2)CC1.CO.[Na+].[OH-]
9
C1=CC=NC=C1.CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1(C(=O)O)[OH:1].Cl.ClCCl.Cl[C:2](C1=CC=CO1)=[O:3]|(1, 2);((2, 3), 3)
train
flower_new
train_10
2
3
0
true
C1=CC=NC=C1.CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1(C(=O)O)[OH:1].Cl.ClCCl.Cl[C:2](C1=CC=CO1)=[O:3]|(1, 2);((2, 3), 3)
C1=CC=NC=C1.CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1(O)C(=O)O.Cl.ClCCl.O=C(Cl)C1=CC=CO1
C1=CC=NC=C1.CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1([OH+]C([O-])(Cl)C1=CC=CO1)C(=O)O.Cl.ClCCl
CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1(C(=O)O)[OH:1].Cl[C:2](C1=CC=CO1)=[O:3]|(1, 2);((2, 3), 3)
CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1(O)C(=O)O.O=C(Cl)C1=CC=CO1
CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1([OH+]C([O-])(Cl)C1=CC=CO1)C(=O)O
C1=CC=[NH+]C=C1.CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1(OC(=O)C1=CC=CO1)C(=O)O.Cl.ClCCl.[Cl-]
C1=CC=[NH+]C=C1.CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1(OC(=O)C1=CC=CO1)C(=O)O
C1=CC=NC=C1.CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1(O)C(=O)O.Cl.ClCCl.O=C(Cl)C1=CC=CO1
9
C1=CC=NC=C1.CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1([OH+][C:1](C1=CC=CO1)([O-:2])[Cl:3])C(=O)O.Cl.ClCCl|(2, 1);((1, 3), 3)
train
flower_new
train_10
1
3
1
true
C1=CC=NC=C1.CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1([OH+][C:1](C1=CC=CO1)([O-:2])[Cl:3])C(=O)O.Cl.ClCCl|(2, 1);((1, 3), 3)
C1=CC=NC=C1.CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1([OH+]C([O-])(Cl)C1=CC=CO1)C(=O)O.Cl.ClCCl
C1=CC=NC=C1.CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1([OH+]C(=O)C1=CC=CO1)C(=O)O.Cl.ClCCl.[Cl-]
CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1([OH+][C:1](C1=CC=CO1)([O-:2])[Cl:3])C(=O)O|(2, 1);((1, 3), 3)
CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1([OH+]C([O-])(Cl)C1=CC=CO1)C(=O)O
CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1([OH+]C(=O)C1=CC=CO1)C(=O)O.[Cl-]
C1=CC=[NH+]C=C1.CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1(OC(=O)C1=CC=CO1)C(=O)O.Cl.ClCCl.[Cl-]
C1=CC=[NH+]C=C1.CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1(OC(=O)C1=CC=CO1)C(=O)O
C1=CC=NC=C1.CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1(O)C(=O)O.CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1([OH+]C([O-])(Cl)C1=CC=CO1)C(=O)O.Cl.ClCCl.O=C(Cl)C1=CC=CO1
9
C1=CC=[N:1]C=C1.CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1(C(=O)O)[O+:2](C(=O)C1=CC=CO1)[H:3].Cl.ClCCl.[Cl-]|(1, 3);((3, 2), 2)
train
flower_new
train_10
0
3
2
true
C1=CC=[N:1]C=C1.CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1(C(=O)O)[O+:2](C(=O)C1=CC=CO1)[H:3].Cl.ClCCl.[Cl-]|(1, 3);((3, 2), 2)
C1=CC=NC=C1.CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1([OH+]C(=O)C1=CC=CO1)C(=O)O.Cl.ClCCl.[Cl-]
C1=CC=[NH+]C=C1.CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1(OC(=O)C1=CC=CO1)C(=O)O.Cl.ClCCl.[Cl-]
C1=CC=[N:1]C=C1.CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1(C(=O)O)[O+:2](C(=O)C1=CC=CO1)[H:3]|(1, 3);((3, 2), 2)
C1=CC=NC=C1.CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1([OH+]C(=O)C1=CC=CO1)C(=O)O
C1=CC=[NH+]C=C1.CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1(OC(=O)C1=CC=CO1)C(=O)O
C1=CC=[NH+]C=C1.CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1(OC(=O)C1=CC=CO1)C(=O)O.Cl.ClCCl.[Cl-]
C1=CC=[NH+]C=C1.CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1(OC(=O)C1=CC=CO1)C(=O)O
C1=CC=NC=C1.CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1(O)C(=O)O.CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C34OC4CC2(C)C1([OH+]C(=O)C1=CC=CO1)C(=O)O.Cl.ClCCl.O=C(Cl)C1=CC=CO1.[Cl-]
99
CCOC(C)=O.ClC1=CC=C(C2=CC=CC=C2OCC2=CC=CC=C2)C([NH2:1])=C1.ClC[C:2](Cl)=[O:3].O=C([O-])O.[Na+]|(1, 2);((2, 3), 3)
train
flower_new
train_100
2
3
0
true
CCOC(C)=O.ClC1=CC=C(C2=CC=CC=C2OCC2=CC=CC=C2)C([NH2:1])=C1.ClC[C:2](Cl)=[O:3].O=C([O-])O.[Na+]|(1, 2);((2, 3), 3)
CCOC(C)=O.NC1=CC(Cl)=CC=C1C1=CC=CC=C1OCC1=CC=CC=C1.O=C(Cl)CCl.O=C([O-])O.[Na+]
CCOC(C)=O.O=C([O-])O.[Na+].[O-]C(Cl)(CCl)[NH2+]C1=CC(Cl)=CC=C1C1=CC=CC=C1OCC1=CC=CC=C1
ClC1=CC=C(C2=CC=CC=C2OCC2=CC=CC=C2)C([NH2:1])=C1.ClC[C:2](Cl)=[O:3]|(1, 2);((2, 3), 3)
NC1=CC(Cl)=CC=C1C1=CC=CC=C1OCC1=CC=CC=C1.O=C(Cl)CCl
[O-]C(Cl)(CCl)[NH2+]C1=CC(Cl)=CC=C1C1=CC=CC=C1OCC1=CC=CC=C1
CCOC(C)=O.O=C(CCl)NC1=CC(Cl)=CC=C1C1=CC=CC=C1OCC1=CC=CC=C1.O=C(O)O.[Cl-].[Na+]
O=C(CCl)NC1=CC(Cl)=CC=C1C1=CC=CC=C1OCC1=CC=CC=C1.O=C(O)O
CCOC(C)=O.NC1=CC(Cl)=CC=C1C1=CC=CC=C1OCC1=CC=CC=C1.O=C(Cl)CCl.O=C([O-])O.[Na+]
99
CCOC(C)=O.ClC[C:1]([NH2+]C1=CC(Cl)=CC=C1C1=CC=CC=C1OCC1=CC=CC=C1)([O-:2])[Cl:3].O=C([O-])O.[Na+]|(2, 1);((1, 3), 3)
train
flower_new
train_100
1
3
1
true
CCOC(C)=O.ClC[C:1]([NH2+]C1=CC(Cl)=CC=C1C1=CC=CC=C1OCC1=CC=CC=C1)([O-:2])[Cl:3].O=C([O-])O.[Na+]|(2, 1);((1, 3), 3)
CCOC(C)=O.O=C([O-])O.[Na+].[O-]C(Cl)(CCl)[NH2+]C1=CC(Cl)=CC=C1C1=CC=CC=C1OCC1=CC=CC=C1
CCOC(C)=O.O=C(CCl)[NH2+]C1=CC(Cl)=CC=C1C1=CC=CC=C1OCC1=CC=CC=C1.O=C([O-])O.[Cl-].[Na+]
ClC[C:1]([NH2+]C1=CC(Cl)=CC=C1C1=CC=CC=C1OCC1=CC=CC=C1)([O-:2])[Cl:3]|(2, 1);((1, 3), 3)
[O-]C(Cl)(CCl)[NH2+]C1=CC(Cl)=CC=C1C1=CC=CC=C1OCC1=CC=CC=C1
O=C(CCl)[NH2+]C1=CC(Cl)=CC=C1C1=CC=CC=C1OCC1=CC=CC=C1.[Cl-]
CCOC(C)=O.O=C(CCl)NC1=CC(Cl)=CC=C1C1=CC=CC=C1OCC1=CC=CC=C1.O=C(O)O.[Cl-].[Na+]
O=C(CCl)NC1=CC(Cl)=CC=C1C1=CC=CC=C1OCC1=CC=CC=C1.O=C(O)O
CCOC(C)=O.NC1=CC(Cl)=CC=C1C1=CC=CC=C1OCC1=CC=CC=C1.O=C(Cl)CCl.O=C([O-])O.[Na+].[O-]C(Cl)(CCl)[NH2+]C1=CC(Cl)=CC=C1C1=CC=CC=C1OCC1=CC=CC=C1
99
CCOC(C)=O.O=C(CCl)[NH+:1](C1=CC(Cl)=CC=C1C1=CC=CC=C1OCC1=CC=CC=C1)[H:2].O=C(O)[O-:3].[Cl-].[Na+]|(3, 2);((2, 1), 1)
train
flower_new
train_100
0
3
2
true
CCOC(C)=O.O=C(CCl)[NH+:1](C1=CC(Cl)=CC=C1C1=CC=CC=C1OCC1=CC=CC=C1)[H:2].O=C(O)[O-:3].[Cl-].[Na+]|(3, 2);((2, 1), 1)
CCOC(C)=O.O=C(CCl)[NH2+]C1=CC(Cl)=CC=C1C1=CC=CC=C1OCC1=CC=CC=C1.O=C([O-])O.[Cl-].[Na+]
CCOC(C)=O.O=C(CCl)NC1=CC(Cl)=CC=C1C1=CC=CC=C1OCC1=CC=CC=C1.O=C(O)O.[Cl-].[Na+]
O=C(CCl)[NH+:1](C1=CC(Cl)=CC=C1C1=CC=CC=C1OCC1=CC=CC=C1)[H:2].O=C(O)[O-:3]|(3, 2);((2, 1), 1)
O=C(CCl)[NH2+]C1=CC(Cl)=CC=C1C1=CC=CC=C1OCC1=CC=CC=C1.O=C([O-])O
O=C(CCl)NC1=CC(Cl)=CC=C1C1=CC=CC=C1OCC1=CC=CC=C1.O=C(O)O
CCOC(C)=O.O=C(CCl)NC1=CC(Cl)=CC=C1C1=CC=CC=C1OCC1=CC=CC=C1.O=C(O)O.[Cl-].[Na+]
O=C(CCl)NC1=CC(Cl)=CC=C1C1=CC=CC=C1OCC1=CC=CC=C1.O=C(O)O
CCOC(C)=O.NC1=CC(Cl)=CC=C1C1=CC=CC=C1OCC1=CC=CC=C1.O=C(CCl)[NH2+]C1=CC(Cl)=CC=C1C1=CC=CC=C1OCC1=CC=CC=C1.O=C(Cl)CCl.O=C([O-])O.[Cl-].[Na+]
986
CCN(C(C)C)C(C)C.CO[C:1](Cl)=[O:2].C[Si](C)(C)CCOCN1C=CC2=C1N=CC(C1=CC=CN=C1NC1CC[NH:3]C1)=N2|(3, 1);((1, 2), 2)
train
flower_new
train_1000
2
3
0
true
CCN(C(C)C)C(C)C.CO[C:1](Cl)=[O:2].C[Si](C)(C)CCOCN1C=CC2=C1N=CC(C1=CC=CN=C1NC1CC[NH:3]C1)=N2|(3, 1);((1, 2), 2)
CCN(C(C)C)C(C)C.COC(=O)Cl.C[Si](C)(C)CCOCN1C=CC2=C1N=CC(C1=CC=CN=C1NC1CCNC1)=N2
CCN(C(C)C)C(C)C.COC([O-])(Cl)[NH+]1CCC(NC2=NC=CC=C2C2=NC3=C(N=C2)N(COCC[Si](C)(C)C)C=C3)C1
CO[C:1](Cl)=[O:2].C[Si](C)(C)CCOCN1C=CC2=C1N=CC(C1=CC=CN=C1NC1CC[NH:3]C1)=N2|(3, 1);((1, 2), 2)
COC(=O)Cl.C[Si](C)(C)CCOCN1C=CC2=C1N=CC(C1=CC=CN=C1NC1CCNC1)=N2
COC([O-])(Cl)[NH+]1CCC(NC2=NC=CC=C2C2=NC3=C(N=C2)N(COCC[Si](C)(C)C)C=C3)C1
CC[NH+](C(C)C)C(C)C.COC(=O)N1CCC(NC2=NC=CC=C2C2=NC3=C(N=C2)N(COCC[Si](C)(C)C)C=C3)C1.[Cl-]
CC[NH+](C(C)C)C(C)C.COC(=O)N1CCC(NC2=NC=CC=C2C2=NC3=C(N=C2)N(COCC[Si](C)(C)C)C=C3)C1
CCN(C(C)C)C(C)C.COC(=O)Cl.C[Si](C)(C)CCOCN1C=CC2=C1N=CC(C1=CC=CN=C1NC1CCNC1)=N2
986
CCN(C(C)C)C(C)C.CO[C:1]([NH+]1CCC(NC2=NC=CC=C2C2=NC3=C(N=C2)N(COCC[Si](C)(C)C)C=C3)C1)([O-:2])[Cl:3]|(2, 1);((1, 3), 3)
train
flower_new
train_1000
1
3
1
true
CCN(C(C)C)C(C)C.CO[C:1]([NH+]1CCC(NC2=NC=CC=C2C2=NC3=C(N=C2)N(COCC[Si](C)(C)C)C=C3)C1)([O-:2])[Cl:3]|(2, 1);((1, 3), 3)
CCN(C(C)C)C(C)C.COC([O-])(Cl)[NH+]1CCC(NC2=NC=CC=C2C2=NC3=C(N=C2)N(COCC[Si](C)(C)C)C=C3)C1
CCN(C(C)C)C(C)C.COC(=O)[NH+]1CCC(NC2=NC=CC=C2C2=NC3=C(N=C2)N(COCC[Si](C)(C)C)C=C3)C1.[Cl-]
CO[C:1]([NH+]1CCC(NC2=NC=CC=C2C2=NC3=C(N=C2)N(COCC[Si](C)(C)C)C=C3)C1)([O-:2])[Cl:3]|(2, 1);((1, 3), 3)
COC([O-])(Cl)[NH+]1CCC(NC2=NC=CC=C2C2=NC3=C(N=C2)N(COCC[Si](C)(C)C)C=C3)C1
COC(=O)[NH+]1CCC(NC2=NC=CC=C2C2=NC3=C(N=C2)N(COCC[Si](C)(C)C)C=C3)C1.[Cl-]
CC[NH+](C(C)C)C(C)C.COC(=O)N1CCC(NC2=NC=CC=C2C2=NC3=C(N=C2)N(COCC[Si](C)(C)C)C=C3)C1.[Cl-]
CC[NH+](C(C)C)C(C)C.COC(=O)N1CCC(NC2=NC=CC=C2C2=NC3=C(N=C2)N(COCC[Si](C)(C)C)C=C3)C1
CCN(C(C)C)C(C)C.COC(=O)Cl.COC([O-])(Cl)[NH+]1CCC(NC2=NC=CC=C2C2=NC3=C(N=C2)N(COCC[Si](C)(C)C)C=C3)C1.C[Si](C)(C)CCOCN1C=CC2=C1N=CC(C1=CC=CN=C1NC1CCNC1)=N2
986
CC[N:1](C(C)C)C(C)C.COC(=O)[N+:2]1([H:3])CCC(NC2=NC=CC=C2C2=NC3=C(N=C2)N(COCC[Si](C)(C)C)C=C3)C1.[Cl-]|(1, 3);((3, 2), 2)
train
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CC[N:1](C(C)C)C(C)C.COC(=O)[N+:2]1([H:3])CCC(NC2=NC=CC=C2C2=NC3=C(N=C2)N(COCC[Si](C)(C)C)C=C3)C1.[Cl-]|(1, 3);((3, 2), 2)
CCN(C(C)C)C(C)C.COC(=O)[NH+]1CCC(NC2=NC=CC=C2C2=NC3=C(N=C2)N(COCC[Si](C)(C)C)C=C3)C1.[Cl-]
CC[NH+](C(C)C)C(C)C.COC(=O)N1CCC(NC2=NC=CC=C2C2=NC3=C(N=C2)N(COCC[Si](C)(C)C)C=C3)C1.[Cl-]
CC[N:1](C(C)C)C(C)C.COC(=O)[N+:2]1([H:3])CCC(NC2=NC=CC=C2C2=NC3=C(N=C2)N(COCC[Si](C)(C)C)C=C3)C1|(1, 3);((3, 2), 2)
CCN(C(C)C)C(C)C.COC(=O)[NH+]1CCC(NC2=NC=CC=C2C2=NC3=C(N=C2)N(COCC[Si](C)(C)C)C=C3)C1
CC[NH+](C(C)C)C(C)C.COC(=O)N1CCC(NC2=NC=CC=C2C2=NC3=C(N=C2)N(COCC[Si](C)(C)C)C=C3)C1
CC[NH+](C(C)C)C(C)C.COC(=O)N1CCC(NC2=NC=CC=C2C2=NC3=C(N=C2)N(COCC[Si](C)(C)C)C=C3)C1.[Cl-]
CC[NH+](C(C)C)C(C)C.COC(=O)N1CCC(NC2=NC=CC=C2C2=NC3=C(N=C2)N(COCC[Si](C)(C)C)C=C3)C1
CCN(C(C)C)C(C)C.COC(=O)Cl.COC(=O)[NH+]1CCC(NC2=NC=CC=C2C2=NC3=C(N=C2)N(COCC[Si](C)(C)C)C=C3)C1.C[Si](C)(C)CCOCN1C=CC2=C1N=CC(C1=CC=CN=C1NC1CCNC1)=N2.[Cl-]
9,813
CCO.CO.COC1=CC=C(C2=CC=C3C(C)=[N:1]CCN23)C=C1.O.O=C(O)C=CC(=O)[O:2][H:3].[BH4-].[Na+]|(1, 3);((3, 2), 2)
train
flower_new
train_10000
1
2
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true
CCO.CO.COC1=CC=C(C2=CC=C3C(C)=[N:1]CCN23)C=C1.O.O=C(O)C=CC(=O)[O:2][H:3].[BH4-].[Na+]|(1, 3);((3, 2), 2)
CCO.CO.COC1=CC=C(C2=CC=C3C(C)=NCCN32)C=C1.O.O=C(O)C=CC(=O)O.[BH4-].[Na+]
CCO.CO.COC1=CC=C(C2=CC=C3C(C)=[NH+]CCN32)C=C1.O.O=C([O-])C=CC(=O)O.[BH4-].[Na+]
COC1=CC=C(C2=CC=C3C(C)=[N:1]CCN23)C=C1.O=C(O)C=CC(=O)[O:2][H:3]|(1, 3);((3, 2), 2)
COC1=CC=C(C2=CC=C3C(C)=NCCN32)C=C1.O=C(O)C=CC(=O)O
COC1=CC=C(C2=CC=C3C(C)=[NH+]CCN32)C=C1.O=C([O-])C=CC(=O)O
B.CCO.CO.COC1=CC=C(C2=CC=C3C(C)NCCN23)C=C1.O.O=C([O-])C=CC(=O)O.[Na+]
B.COC1=CC=C(C2=CC=C3C(C)NCCN23)C=C1
CCO.CO.COC1=CC=C(C2=CC=C3C(C)=NCCN32)C=C1.O.O=C(O)C=CC(=O)O.[BH4-].[Na+]
9,813
CCO.CO.COC1=CC=C(C2=CC=C3N2CC[NH+:1]=[C:2]3C)C=C1.O.O=C([O-])C=CC(=O)O.[BH3-:3][H:4].[Na+]|((3, 4), 2);((2, 1), 1)
train
flower_new
train_10000
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true
CCO.CO.COC1=CC=C(C2=CC=C3N2CC[NH+:1]=[C:2]3C)C=C1.O.O=C([O-])C=CC(=O)O.[BH3-:3][H:4].[Na+]|((3, 4), 2);((2, 1), 1)
CCO.CO.COC1=CC=C(C2=CC=C3C(C)=[NH+]CCN32)C=C1.O.O=C([O-])C=CC(=O)O.[BH4-].[Na+]
B.CCO.CO.COC1=CC=C(C2=CC=C3C(C)NCCN23)C=C1.O.O=C([O-])C=CC(=O)O.[Na+]
COC1=CC=C(C2=CC=C3N2CC[NH+:1]=[C:2]3C)C=C1.[BH3-:3][H:4]|((3, 4), 2);((2, 1), 1)
COC1=CC=C(C2=CC=C3C(C)=[NH+]CCN32)C=C1.[BH4-]
B.COC1=CC=C(C2=CC=C3C(C)NCCN23)C=C1
B.CCO.CO.COC1=CC=C(C2=CC=C3C(C)NCCN23)C=C1.O.O=C([O-])C=CC(=O)O.[Na+]
B.COC1=CC=C(C2=CC=C3C(C)NCCN23)C=C1
CCO.CO.COC1=CC=C(C2=CC=C3C(C)=NCCN32)C=C1.COC1=CC=C(C2=CC=C3C(C)=[NH+]CCN32)C=C1.O.O=C(O)C=CC(=O)O.O=C([O-])C=CC(=O)O.[BH4-].[Na+]
97,906
CC12CCNC(CC3=CC=C([O:1]C)C=C31)C2=O.N.[Br:2][H:3]|(1, 3);((3, 2), 2)
train
flower_new
train_100000
1
2
0
true
CC12CCNC(CC3=CC=C([O:1]C)C=C31)C2=O.N.[Br:2][H:3]|(1, 3);((3, 2), 2)
Br.COC1=CC=C2CC3NCCC(C)(C3=O)C2=C1.N
C[OH+]C1=CC=C2CC3NCCC(C)(C3=O)C2=C1.N.[Br-]
CC12CCNC(CC3=CC=C([O:1]C)C=C31)C2=O.[Br:2][H:3]|(1, 3);((3, 2), 2)
Br.COC1=CC=C2CC3NCCC(C)(C3=O)C2=C1
C[OH+]C1=CC=C2CC3NCCC(C)(C3=O)C2=C1.[Br-]
CBr.CC12CCNC(CC3=CC=C(O)C=C31)C2=O.N
CBr.CC12CCNC(CC3=CC=C(O)C=C31)C2=O
Br.COC1=CC=C2CC3NCCC(C)(C3=O)C2=C1.N
97,906
CC12CCNC(CC3=CC=C([OH+:1][CH3:2])C=C31)C2=O.N.[Br-:3]|(3, 2);((2, 1), 1)
train
flower_new
train_100000
0
2
1
true
CC12CCNC(CC3=CC=C([OH+:1][CH3:2])C=C31)C2=O.N.[Br-:3]|(3, 2);((2, 1), 1)
C[OH+]C1=CC=C2CC3NCCC(C)(C3=O)C2=C1.N.[Br-]
CBr.CC12CCNC(CC3=CC=C(O)C=C31)C2=O.N
CC12CCNC(CC3=CC=C([OH+:1][CH3:2])C=C31)C2=O.[Br-:3]|(3, 2);((2, 1), 1)
C[OH+]C1=CC=C2CC3NCCC(C)(C3=O)C2=C1.[Br-]
CBr.CC12CCNC(CC3=CC=C(O)C=C31)C2=O
CBr.CC12CCNC(CC3=CC=C(O)C=C31)C2=O.N
CBr.CC12CCNC(CC3=CC=C(O)C=C31)C2=O
Br.COC1=CC=C2CC3NCCC(C)(C3=O)C2=C1.C[OH+]C1=CC=C2CC3NCCC(C)(C3=O)C2=C1.N.[Br-]
97,909
CCN=C=[N:1]CCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.NCC1CCCC1.O=C(C1=CC2=C(C=C1)NC=C2)[O:2][H:3]|(1, 3);((3, 2), 2)
train
flower_new
train_100003
9
10
0
true
CCN=C=[N:1]CCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.NCC1CCCC1.O=C(C1=CC2=C(C=C1)NC=C2)[O:2][H:3]|(1, 3);((3, 2), 2)
CCN=C=NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.NCC1CCCC1.O=C(O)C1=CC2=C(C=C1)NC=C2
CCN=C=[NH+]CCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.NCC1CCCC1.O=C([O-])C1=CC2=C(C=C1)NC=C2
CCN=C=[N:1]CCCN(C)C.O=C(C1=CC2=C(C=C1)NC=C2)[O:2][H:3]|(1, 3);((3, 2), 2)
CCN=C=NCCCN(C)C.O=C(O)C1=CC2=C(C=C1)NC=C2
CCN=C=[NH+]CCCN(C)C.O=C([O-])C1=CC2=C(C=C1)NC=C2
CCN=C([O-])NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.O=C([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCN=C([O-])NCCCN(C)C.O=C([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCN=C=NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.NCC1CCCC1.O=C(O)C1=CC2=C(C=C1)NC=C2
97,909
CC[N:1]=C=NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.NCC1CCCC1.O=C(C1=CC2=C(C=C1)NC=C2)[O:2][H:3]|(1, 3);((3, 2), 2)
train
flower_new
train_100003
8
10
1
true
CC[N:1]=C=NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.NCC1CCCC1.O=C(C1=CC2=C(C=C1)NC=C2)[O:2][H:3]|(1, 3);((3, 2), 2)
CCN=C=NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.NCC1CCCC1.O=C(O)C1=CC2=C(C=C1)NC=C2
CC[NH+]=C=NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.NCC1CCCC1.O=C([O-])C1=CC2=C(C=C1)NC=C2
CC[N:1]=C=NCCCN(C)C.O=C(C1=CC2=C(C=C1)NC=C2)[O:2][H:3]|(1, 3);((3, 2), 2)
CCN=C=NCCCN(C)C.O=C(O)C1=CC2=C(C=C1)NC=C2
CC[NH+]=C=NCCCN(C)C.O=C([O-])C1=CC2=C(C=C1)NC=C2
CCN=C([O-])NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.O=C([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCN=C([O-])NCCCN(C)C.O=C([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCN=C=NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.NCC1CCCC1.O=C(O)C1=CC2=C(C=C1)NC=C2
97,909
CCNC(=NCCCN(C)C)[O:1][C:2]([NH2+]CC1CCCC1)(C1=CC2=C(C=C1)NC=C2)[O-:3].CN(C)C1=CC=NC=C1.Cl.ClCCl|(3, 2);((2, 1), 1)
train
flower_new
train_100003
7
10
2
true
CCNC(=NCCCN(C)C)[O:1][C:2]([NH2+]CC1CCCC1)(C1=CC2=C(C=C1)NC=C2)[O-:3].CN(C)C1=CC=NC=C1.Cl.ClCCl|(3, 2);((2, 1), 1)
CCNC(=NCCCN(C)C)OC([O-])([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2.CN(C)C1=CC=NC=C1.Cl.ClCCl
CCNC([O-])=NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.O=C([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCNC(=NCCCN(C)C)[O:1][C:2]([NH2+]CC1CCCC1)(C1=CC2=C(C=C1)NC=C2)[O-:3]|(3, 2);((2, 1), 1)
CCNC(=NCCCN(C)C)OC([O-])([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCNC([O-])=NCCCN(C)C.O=C([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCN=C([O-])NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.O=C([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCN=C([O-])NCCCN(C)C.O=C([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCN=C=NCCCN(C)C.CCNC(=NCCCN(C)C)OC([O-])([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2.CN(C)C1=CC=NC=C1.Cl.ClCCl.NCC1CCCC1.O=C(O)C1=CC2=C(C=C1)NC=C2
97,909
CC[N:1]=[C:2](NCCCN(C)C)[O-:3].CN(C)C1=CC=NC=C1.Cl.ClCCl.O=C(C1=CC2=C(C=C1)NC=C2)[NH+:4](CC1CCCC1)[H:5]|(3, 2);((2, 1), 5);((5, 4), 4)
train
flower_new
train_100003
6
10
3
true
CC[N:1]=[C:2](NCCCN(C)C)[O-:3].CN(C)C1=CC=NC=C1.Cl.ClCCl.O=C(C1=CC2=C(C=C1)NC=C2)[NH+:4](CC1CCCC1)[H:5]|(3, 2);((2, 1), 5);((5, 4), 4)
CCN=C([O-])NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.O=C([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCNC(=O)NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.O=C(NCC1CCCC1)C1=CC2=C(C=C1)NC=C2
CC[N:1]=[C:2](NCCCN(C)C)[O-:3].O=C(C1=CC2=C(C=C1)NC=C2)[NH+:4](CC1CCCC1)[H:5]|(3, 2);((2, 1), 5);((5, 4), 4)
CCN=C([O-])NCCCN(C)C.O=C([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCNC(=O)NCCCN(C)C.O=C(NCC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCN=C([O-])NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.O=C([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCN=C([O-])NCCCN(C)C.O=C([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCN=C([O-])NCCCN(C)C.CCN=C=NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.NCC1CCCC1.O=C(O)C1=CC2=C(C=C1)NC=C2.O=C([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
97,909
CC[N:1]([C:2]([O-:3])=[N:4]CCCN(C)C)[H:5].CN(C)C1=CC=NC=C1.Cl.ClCCl.O=C(C1=CC2=C(C=C1)NC=C2)[NH+:6](CC1CCCC1)[H:7]|(3, 2);((2, 4), 5);((5, 1), 7);((7, 6), 6)
train
flower_new
train_100003
5
10
4
true
CC[N:1]([C:2]([O-:3])=[N:4]CCCN(C)C)[H:5].CN(C)C1=CC=NC=C1.Cl.ClCCl.O=C(C1=CC2=C(C=C1)NC=C2)[NH+:6](CC1CCCC1)[H:7]|(3, 2);((2, 4), 5);((5, 1), 7);((7, 6), 6)
CCNC([O-])=NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.O=C([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCNC(=O)NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.O=C(NCC1CCCC1)C1=CC2=C(C=C1)NC=C2
CC[N:1]([C:2]([O-:3])=[N:4]CCCN(C)C)[H:5].O=C(C1=CC2=C(C=C1)NC=C2)[NH+:6](CC1CCCC1)[H:7]|(3, 2);((2, 4), 5);((5, 1), 7);((7, 6), 6)
CCNC([O-])=NCCCN(C)C.O=C([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCNC(=O)NCCCN(C)C.O=C(NCC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCN=C([O-])NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.O=C([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCN=C([O-])NCCCN(C)C.O=C([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCN=C=NCCCN(C)C.CCNC([O-])=NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.NCC1CCCC1.O=C(O)C1=CC2=C(C=C1)NC=C2.O=C([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
97,909
CCN=[C:1]=[NH+:2]CCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.NCC1CCCC1.O=C(C1=CC2=C(C=C1)NC=C2)[O-:3]|(3, 1);((1, 2), 2)
train
flower_new
train_100003
4
10
5
true
CCN=[C:1]=[NH+:2]CCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.NCC1CCCC1.O=C(C1=CC2=C(C=C1)NC=C2)[O-:3]|(3, 1);((1, 2), 2)
CCN=C=[NH+]CCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.NCC1CCCC1.O=C([O-])C1=CC2=C(C=C1)NC=C2
CCN=C(NCCCN(C)C)OC(=O)C1=CC2=C(C=C1)NC=C2.CN(C)C1=CC=NC=C1.Cl.ClCCl.NCC1CCCC1
CCN=[C:1]=[NH+:2]CCCN(C)C.O=C(C1=CC2=C(C=C1)NC=C2)[O-:3]|(3, 1);((1, 2), 2)
CCN=C=[NH+]CCCN(C)C.O=C([O-])C1=CC2=C(C=C1)NC=C2
CCN=C(NCCCN(C)C)OC(=O)C1=CC2=C(C=C1)NC=C2
CCN=C([O-])NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.O=C([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCN=C([O-])NCCCN(C)C.O=C([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCN=C=NCCCN(C)C.CCN=C=[NH+]CCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.NCC1CCCC1.O=C(O)C1=CC2=C(C=C1)NC=C2.O=C([O-])C1=CC2=C(C=C1)NC=C2
97,909
CC[NH+:1]=[C:2]=NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.NCC1CCCC1.O=C(C1=CC2=C(C=C1)NC=C2)[O-:3]|(3, 2);((2, 1), 1)
train
flower_new
train_100003
3
10
6
true
CC[NH+:1]=[C:2]=NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.NCC1CCCC1.O=C(C1=CC2=C(C=C1)NC=C2)[O-:3]|(3, 2);((2, 1), 1)
CC[NH+]=C=NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.NCC1CCCC1.O=C([O-])C1=CC2=C(C=C1)NC=C2
CCNC(=NCCCN(C)C)OC(=O)C1=CC2=C(C=C1)NC=C2.CN(C)C1=CC=NC=C1.Cl.ClCCl.NCC1CCCC1
CC[NH+:1]=[C:2]=NCCCN(C)C.O=C(C1=CC2=C(C=C1)NC=C2)[O-:3]|(3, 2);((2, 1), 1)
CC[NH+]=C=NCCCN(C)C.O=C([O-])C1=CC2=C(C=C1)NC=C2
CCNC(=NCCCN(C)C)OC(=O)C1=CC2=C(C=C1)NC=C2
CCN=C([O-])NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.O=C([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCN=C([O-])NCCCN(C)C.O=C([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCN=C=NCCCN(C)C.CC[NH+]=C=NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.NCC1CCCC1.O=C(O)C1=CC2=C(C=C1)NC=C2.O=C([O-])C1=CC2=C(C=C1)NC=C2
97,909
C1CCC(C[NH2:1])C1.CCN=C(NCCCN(C)C)O[C:2](C1=CC2=C(C=C1)NC=C2)=[O:3].CN(C)C1=CC=NC=C1.Cl.ClCCl|(1, 2);((2, 3), 3)
train
flower_new
train_100003
2
10
7
true
C1CCC(C[NH2:1])C1.CCN=C(NCCCN(C)C)O[C:2](C1=CC2=C(C=C1)NC=C2)=[O:3].CN(C)C1=CC=NC=C1.Cl.ClCCl|(1, 2);((2, 3), 3)
CCN=C(NCCCN(C)C)OC(=O)C1=CC2=C(C=C1)NC=C2.CN(C)C1=CC=NC=C1.Cl.ClCCl.NCC1CCCC1
CCN=C(NCCCN(C)C)OC([O-])([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2.CN(C)C1=CC=NC=C1.Cl.ClCCl
C1CCC(C[NH2:1])C1.CCN=C(NCCCN(C)C)O[C:2](C1=CC2=C(C=C1)NC=C2)=[O:3]|(1, 2);((2, 3), 3)
CCN=C(NCCCN(C)C)OC(=O)C1=CC2=C(C=C1)NC=C2.NCC1CCCC1
CCN=C(NCCCN(C)C)OC([O-])([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCN=C([O-])NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.O=C([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCN=C([O-])NCCCN(C)C.O=C([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCN=C(NCCCN(C)C)OC(=O)C1=CC2=C(C=C1)NC=C2.CCN=C=NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.NCC1CCCC1.O=C(O)C1=CC2=C(C=C1)NC=C2
97,909
C1CCC(C[NH2:1])C1.CCNC(=NCCCN(C)C)O[C:2](C1=CC2=C(C=C1)NC=C2)=[O:3].CN(C)C1=CC=NC=C1.Cl.ClCCl|(1, 2);((2, 3), 3)
train
flower_new
train_100003
1
10
8
true
C1CCC(C[NH2:1])C1.CCNC(=NCCCN(C)C)O[C:2](C1=CC2=C(C=C1)NC=C2)=[O:3].CN(C)C1=CC=NC=C1.Cl.ClCCl|(1, 2);((2, 3), 3)
CCNC(=NCCCN(C)C)OC(=O)C1=CC2=C(C=C1)NC=C2.CN(C)C1=CC=NC=C1.Cl.ClCCl.NCC1CCCC1
CCNC(=NCCCN(C)C)OC([O-])([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2.CN(C)C1=CC=NC=C1.Cl.ClCCl
C1CCC(C[NH2:1])C1.CCNC(=NCCCN(C)C)O[C:2](C1=CC2=C(C=C1)NC=C2)=[O:3]|(1, 2);((2, 3), 3)
CCNC(=NCCCN(C)C)OC(=O)C1=CC2=C(C=C1)NC=C2.NCC1CCCC1
CCNC(=NCCCN(C)C)OC([O-])([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCN=C([O-])NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.O=C([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCN=C([O-])NCCCN(C)C.O=C([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCN=C=NCCCN(C)C.CCNC(=NCCCN(C)C)OC(=O)C1=CC2=C(C=C1)NC=C2.CN(C)C1=CC=NC=C1.Cl.ClCCl.NCC1CCCC1.O=C(O)C1=CC2=C(C=C1)NC=C2
97,909
CCN=C(NCCCN(C)C)[O:1][C:2]([NH2+]CC1CCCC1)(C1=CC2=C(C=C1)NC=C2)[O-:3].CN(C)C1=CC=NC=C1.Cl.ClCCl|(3, 2);((2, 1), 1)
train
flower_new
train_100003
0
10
9
true
CCN=C(NCCCN(C)C)[O:1][C:2]([NH2+]CC1CCCC1)(C1=CC2=C(C=C1)NC=C2)[O-:3].CN(C)C1=CC=NC=C1.Cl.ClCCl|(3, 2);((2, 1), 1)
CCN=C(NCCCN(C)C)OC([O-])([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2.CN(C)C1=CC=NC=C1.Cl.ClCCl
CCN=C([O-])NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.O=C([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCN=C(NCCCN(C)C)[O:1][C:2]([NH2+]CC1CCCC1)(C1=CC2=C(C=C1)NC=C2)[O-:3]|(3, 2);((2, 1), 1)
CCN=C(NCCCN(C)C)OC([O-])([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCN=C([O-])NCCCN(C)C.O=C([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCN=C([O-])NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.O=C([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCN=C([O-])NCCCN(C)C.O=C([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2
CCN=C(NCCCN(C)C)OC([O-])([NH2+]CC1CCCC1)C1=CC2=C(C=C1)NC=C2.CCN=C=NCCCN(C)C.CN(C)C1=CC=NC=C1.Cl.ClCCl.NCC1CCCC1.O=C(O)C1=CC2=C(C=C1)NC=C2
97,910
C.C(=NC1CCCCC1)=[N:1]C1CCCCC1.C1CCOC1.CC(C)=O.COC1=CC2=C(C=C1OC)C(N)=NC(N1CCNCC1)=N2.O=C(C1COC2=CC=CC=C2O1)[O:2][H:3]|(1, 3);((3, 2), 2)
train
flower_new
train_100004
4
5
0
true
C.C(=NC1CCCCC1)=[N:1]C1CCCCC1.C1CCOC1.CC(C)=O.COC1=CC2=C(C=C1OC)C(N)=NC(N1CCNCC1)=N2.O=C(C1COC2=CC=CC=C2O1)[O:2][H:3]|(1, 3);((3, 2), 2)
C.C(=NC1CCCCC1)=NC1CCCCC1.C1CCOC1.CC(C)=O.COC1=CC2=C(C=C1OC)C(N)=NC(N1CCNCC1)=N2.O=C(O)C1COC2=CC=CC=C2O1
C.C(=NC1CCCCC1)=[NH+]C1CCCCC1.C1CCOC1.CC(C)=O.COC1=CC2=C(C=C1OC)C(N)=NC(N1CCNCC1)=N2.O=C([O-])C1COC2=CC=CC=C2O1
C(=NC1CCCCC1)=[N:1]C1CCCCC1.O=C(C1COC2=CC=CC=C2O1)[O:2][H:3]|(1, 3);((3, 2), 2)
C(=NC1CCCCC1)=NC1CCCCC1.O=C(O)C1COC2=CC=CC=C2O1
C(=NC1CCCCC1)=[NH+]C1CCCCC1.O=C([O-])C1COC2=CC=CC=C2O1
C.C1CCOC1.CC(C)=O.COC1=CC2=C(C=C1OC)C(N)=NC(N1CCN(C(=O)C3COC4=CC=CC=C4O3)CC1)=N2.O=C(NC1CCCCC1)NC1CCCCC1
COC1=CC2=C(C=C1OC)C(N)=NC(N1CCN(C(=O)C3COC4=CC=CC=C4O3)CC1)=N2.O=C(NC1CCCCC1)NC1CCCCC1
C.C(=NC1CCCCC1)=NC1CCCCC1.C1CCOC1.CC(C)=O.COC1=CC2=C(C=C1OC)C(N)=NC(N1CCNCC1)=N2.O=C(O)C1COC2=CC=CC=C2O1
97,910
C.C1CCC(N=[C:1]=[NH+:2]C2CCCCC2)CC1.C1CCOC1.CC(C)=O.COC1=CC2=C(C=C1OC)C(N)=NC(N1CCNCC1)=N2.O=C(C1COC2=CC=CC=C2O1)[O-:3]|(3, 1);((1, 2), 2)
train
flower_new
train_100004
3
5
1
true
C.C1CCC(N=[C:1]=[NH+:2]C2CCCCC2)CC1.C1CCOC1.CC(C)=O.COC1=CC2=C(C=C1OC)C(N)=NC(N1CCNCC1)=N2.O=C(C1COC2=CC=CC=C2O1)[O-:3]|(3, 1);((1, 2), 2)
C.C(=NC1CCCCC1)=[NH+]C1CCCCC1.C1CCOC1.CC(C)=O.COC1=CC2=C(C=C1OC)C(N)=NC(N1CCNCC1)=N2.O=C([O-])C1COC2=CC=CC=C2O1
C.C1CCOC1.CC(C)=O.COC1=CC2=C(C=C1OC)C(N)=NC(N1CCNCC1)=N2.O=C(OC(=NC1CCCCC1)NC1CCCCC1)C1COC2=CC=CC=C2O1
C1CCC(N=[C:1]=[NH+:2]C2CCCCC2)CC1.O=C(C1COC2=CC=CC=C2O1)[O-:3]|(3, 1);((1, 2), 2)
C(=NC1CCCCC1)=[NH+]C1CCCCC1.O=C([O-])C1COC2=CC=CC=C2O1
O=C(OC(=NC1CCCCC1)NC1CCCCC1)C1COC2=CC=CC=C2O1
C.C1CCOC1.CC(C)=O.COC1=CC2=C(C=C1OC)C(N)=NC(N1CCN(C(=O)C3COC4=CC=CC=C4O3)CC1)=N2.O=C(NC1CCCCC1)NC1CCCCC1
COC1=CC2=C(C=C1OC)C(N)=NC(N1CCN(C(=O)C3COC4=CC=CC=C4O3)CC1)=N2.O=C(NC1CCCCC1)NC1CCCCC1
C.C(=NC1CCCCC1)=NC1CCCCC1.C(=NC1CCCCC1)=[NH+]C1CCCCC1.C1CCOC1.CC(C)=O.COC1=CC2=C(C=C1OC)C(N)=NC(N1CCNCC1)=N2.O=C(O)C1COC2=CC=CC=C2O1.O=C([O-])C1COC2=CC=CC=C2O1
97,910
C.C1=CC=C2OC([C:1](OC(=NC3CCCCC3)NC3CCCCC3)=[O:2])COC2=C1.C1CCOC1.CC(C)=O.COC1=CC2=C(C=C1OC)C(N)=NC(N1CC[NH:3]CC1)=N2|(3, 1);((1, 2), 2)
train
flower_new
train_100004
2
5
2
true
C.C1=CC=C2OC([C:1](OC(=NC3CCCCC3)NC3CCCCC3)=[O:2])COC2=C1.C1CCOC1.CC(C)=O.COC1=CC2=C(C=C1OC)C(N)=NC(N1CC[NH:3]CC1)=N2|(3, 1);((1, 2), 2)
C.C1CCOC1.CC(C)=O.COC1=CC2=C(C=C1OC)C(N)=NC(N1CCNCC1)=N2.O=C(OC(=NC1CCCCC1)NC1CCCCC1)C1COC2=CC=CC=C2O1
C.C1CCOC1.CC(C)=O.COC1=CC2=C(C=C1OC)C(N)=NC(N1CC[NH+](C([O-])(OC(=NC3CCCCC3)NC3CCCCC3)C3COC4=CC=CC=C4O3)CC1)=N2
C1=CC=C2OC([C:1](OC(=NC3CCCCC3)NC3CCCCC3)=[O:2])COC2=C1.COC1=CC2=C(C=C1OC)C(N)=NC(N1CC[NH:3]CC1)=N2|(3, 1);((1, 2), 2)
COC1=CC2=C(C=C1OC)C(N)=NC(N1CCNCC1)=N2.O=C(OC(=NC1CCCCC1)NC1CCCCC1)C1COC2=CC=CC=C2O1
COC1=CC2=C(C=C1OC)C(N)=NC(N1CC[NH+](C([O-])(OC(=NC3CCCCC3)NC3CCCCC3)C3COC4=CC=CC=C4O3)CC1)=N2
C.C1CCOC1.CC(C)=O.COC1=CC2=C(C=C1OC)C(N)=NC(N1CCN(C(=O)C3COC4=CC=CC=C4O3)CC1)=N2.O=C(NC1CCCCC1)NC1CCCCC1
COC1=CC2=C(C=C1OC)C(N)=NC(N1CCN(C(=O)C3COC4=CC=CC=C4O3)CC1)=N2.O=C(NC1CCCCC1)NC1CCCCC1
C.C(=NC1CCCCC1)=NC1CCCCC1.C1CCOC1.CC(C)=O.COC1=CC2=C(C=C1OC)C(N)=NC(N1CCNCC1)=N2.O=C(O)C1COC2=CC=CC=C2O1.O=C(OC(=NC1CCCCC1)NC1CCCCC1)C1COC2=CC=CC=C2O1
97,910
C.C1CCOC1.CC(C)=O.COC1=CC2=C(C=C1OC)C(N)=NC(N1CC[NH+]([C:1](C3COC4=CC=CC=C4O3)([O-:2])[O:3]C(=NC3CCCCC3)NC3CCCCC3)CC1)=N2|(2, 1);((1, 3), 3)
train
flower_new
train_100004
1
5
3
true
C.C1CCOC1.CC(C)=O.COC1=CC2=C(C=C1OC)C(N)=NC(N1CC[NH+]([C:1](C3COC4=CC=CC=C4O3)([O-:2])[O:3]C(=NC3CCCCC3)NC3CCCCC3)CC1)=N2|(2, 1);((1, 3), 3)
C.C1CCOC1.CC(C)=O.COC1=CC2=C(C=C1OC)C(N)=NC(N1CC[NH+](C([O-])(OC(=NC3CCCCC3)NC3CCCCC3)C3COC4=CC=CC=C4O3)CC1)=N2
C.C1CCOC1.CC(C)=O.COC1=CC2=C(C=C1OC)C(N)=NC(N1CC[NH+](C(=O)C3COC4=CC=CC=C4O3)CC1)=N2.[O-]C(=NC1CCCCC1)NC1CCCCC1
COC1=CC2=C(C=C1OC)C(N)=NC(N1CC[NH+]([C:1](C3COC4=CC=CC=C4O3)([O-:2])[O:3]C(=NC3CCCCC3)NC3CCCCC3)CC1)=N2|(2, 1);((1, 3), 3)
COC1=CC2=C(C=C1OC)C(N)=NC(N1CC[NH+](C([O-])(OC(=NC3CCCCC3)NC3CCCCC3)C3COC4=CC=CC=C4O3)CC1)=N2
COC1=CC2=C(C=C1OC)C(N)=NC(N1CC[NH+](C(=O)C3COC4=CC=CC=C4O3)CC1)=N2.[O-]C(=NC1CCCCC1)NC1CCCCC1
C.C1CCOC1.CC(C)=O.COC1=CC2=C(C=C1OC)C(N)=NC(N1CCN(C(=O)C3COC4=CC=CC=C4O3)CC1)=N2.O=C(NC1CCCCC1)NC1CCCCC1
COC1=CC2=C(C=C1OC)C(N)=NC(N1CCN(C(=O)C3COC4=CC=CC=C4O3)CC1)=N2.O=C(NC1CCCCC1)NC1CCCCC1
C.C(=NC1CCCCC1)=NC1CCCCC1.C1CCOC1.CC(C)=O.COC1=CC2=C(C=C1OC)C(N)=NC(N1CCNCC1)=N2.COC1=CC2=C(C=C1OC)C(N)=NC(N1CC[NH+](C([O-])(OC(=NC3CCCCC3)NC3CCCCC3)C3COC4=CC=CC=C4O3)CC1)=N2.O=C(O)C1COC2=CC=CC=C2O1
97,910
C.C1CCC(N[C:1](=[N:2]C2CCCCC2)[O-:3])CC1.C1CCOC1.CC(C)=O.COC1=CC2=C(C=C1OC)C(N)=NC(N1CC[N+:4](C(=O)C3COC4=CC=CC=C4O3)([H:5])CC1)=N2|(3, 1);((1, 2), 5);((5, 4), 4)
train
flower_new
train_100004
0
5
4
true
C.C1CCC(N[C:1](=[N:2]C2CCCCC2)[O-:3])CC1.C1CCOC1.CC(C)=O.COC1=CC2=C(C=C1OC)C(N)=NC(N1CC[N+:4](C(=O)C3COC4=CC=CC=C4O3)([H:5])CC1)=N2|(3, 1);((1, 2), 5);((5, 4), 4)
C.C1CCOC1.CC(C)=O.COC1=CC2=C(C=C1OC)C(N)=NC(N1CC[NH+](C(=O)C3COC4=CC=CC=C4O3)CC1)=N2.[O-]C(=NC1CCCCC1)NC1CCCCC1
C.C1CCOC1.CC(C)=O.COC1=CC2=C(C=C1OC)C(N)=NC(N1CCN(C(=O)C3COC4=CC=CC=C4O3)CC1)=N2.O=C(NC1CCCCC1)NC1CCCCC1
C1CCC(N[C:1](=[N:2]C2CCCCC2)[O-:3])CC1.COC1=CC2=C(C=C1OC)C(N)=NC(N1CC[N+:4](C(=O)C3COC4=CC=CC=C4O3)([H:5])CC1)=N2|(3, 1);((1, 2), 5);((5, 4), 4)
COC1=CC2=C(C=C1OC)C(N)=NC(N1CC[NH+](C(=O)C3COC4=CC=CC=C4O3)CC1)=N2.[O-]C(=NC1CCCCC1)NC1CCCCC1
COC1=CC2=C(C=C1OC)C(N)=NC(N1CCN(C(=O)C3COC4=CC=CC=C4O3)CC1)=N2.O=C(NC1CCCCC1)NC1CCCCC1
C.C1CCOC1.CC(C)=O.COC1=CC2=C(C=C1OC)C(N)=NC(N1CCN(C(=O)C3COC4=CC=CC=C4O3)CC1)=N2.O=C(NC1CCCCC1)NC1CCCCC1
COC1=CC2=C(C=C1OC)C(N)=NC(N1CCN(C(=O)C3COC4=CC=CC=C4O3)CC1)=N2.O=C(NC1CCCCC1)NC1CCCCC1
C.C(=NC1CCCCC1)=NC1CCCCC1.C1CCOC1.CC(C)=O.COC1=CC2=C(C=C1OC)C(N)=NC(N1CCNCC1)=N2.COC1=CC2=C(C=C1OC)C(N)=NC(N1CC[NH+](C(=O)C3COC4=CC=CC=C4O3)CC1)=N2.O=C(O)C1COC2=CC=CC=C2O1.[O-]C(=NC1CCCCC1)NC1CCCCC1
97,911
CC1=CC=CC=C1NC(=S)[NH2:1].O=[C:2]=[N:3]CC1=CC(C2=NN(C3=CC=C(OC(F)(F)F)C=C3)C=N2)=CC=C1|(1, 2);((2, 3), 3)
train
flower_new
train_100005
4
5
0
true
CC1=CC=CC=C1NC(=S)[NH2:1].O=[C:2]=[N:3]CC1=CC(C2=NN(C3=CC=C(OC(F)(F)F)C=C3)C=N2)=CC=C1|(1, 2);((2, 3), 3)
CC1=CC=CC=C1NC(N)=S.O=C=NCC1=CC(C2=NN(C3=CC=C(OC(F)(F)F)C=C3)C=N2)=CC=C1
CC1=CC=CC=C1NC(=S)[NH2+]C(=O)[N-]CC1=CC(C2=NN(C3=CC=C(OC(F)(F)F)C=C3)C=N2)=CC=C1
CC1=CC=CC=C1NC(=S)[NH2:1].O=[C:2]=[N:3]CC1=CC(C2=NN(C3=CC=C(OC(F)(F)F)C=C3)C=N2)=CC=C1|(1, 2);((2, 3), 3)
CC1=CC=CC=C1NC(N)=S.O=C=NCC1=CC(C2=NN(C3=CC=C(OC(F)(F)F)C=C3)C=N2)=CC=C1
CC1=CC=CC=C1NC(=S)[NH2+]C(=O)[N-]CC1=CC(C2=NN(C3=CC=C(OC(F)(F)F)C=C3)C=N2)=CC=C1
CC1=C(NC(=S)NC(=O)NCC2=CC(C3=NN(C4=CC=C(OC(F)(F)F)C=C4)C=N3)=CC=C2)C=CC=C1
CC1=C(NC(=S)NC(=O)NCC2=CC(C3=NN(C4=CC=C(OC(F)(F)F)C=C4)C=N3)=CC=C2)C=CC=C1
CC1=CC=CC=C1NC(N)=S.O=C=NCC1=CC(C2=NN(C3=CC=C(OC(F)(F)F)C=C3)C=N2)=CC=C1
97,911
CC1=C(NC(=S)[NH+:1](C(=O)[N-]CC2=CC(C3=NN(C4=CC=C(OC(F)(F)F)C=C4)C=[N:2]3)=CC=C2)[H:3])C=CC=C1|(2, 3);((3, 1), 1)
train
flower_new
train_100005
3
5
1
true
CC1=C(NC(=S)[NH+:1](C(=O)[N-]CC2=CC(C3=NN(C4=CC=C(OC(F)(F)F)C=C4)C=[N:2]3)=CC=C2)[H:3])C=CC=C1|(2, 3);((3, 1), 1)
CC1=C(NC(=S)[NH2+]C(=O)[N-]CC2=CC(C3=NN(C4=CC=C(OC(F)(F)F)C=C4)C=N3)=CC=C2)C=CC=C1
CC1=C(NC(=S)NC(=O)[N-]CC2=CC(C3=NN(C4=CC=C(OC(F)(F)F)C=C4)C=[NH+]3)=CC=C2)C=CC=C1
CC1=C(NC(=S)[NH+:1](C(=O)[N-]CC2=CC(C3=NN(C4=CC=C(OC(F)(F)F)C=C4)C=[N:2]3)=CC=C2)[H:3])C=CC=C1|(2, 3);((3, 1), 1)
CC1=C(NC(=S)[NH2+]C(=O)[N-]CC2=CC(C3=NN(C4=CC=C(OC(F)(F)F)C=C4)C=N3)=CC=C2)C=CC=C1
CC1=C(NC(=S)NC(=O)[N-]CC2=CC(C3=NN(C4=CC=C(OC(F)(F)F)C=C4)C=[NH+]3)=CC=C2)C=CC=C1
CC1=C(NC(=S)NC(=O)NCC2=CC(C3=NN(C4=CC=C(OC(F)(F)F)C=C4)C=N3)=CC=C2)C=CC=C1
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97,911
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train
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CC1=C(NC(=S)NC(=O)[N-]CC2=CC(C3=NN(C4=CC=C(OC(F)(F)F)C=C4)C=[NH+]3)=CC=C2)C=CC=C1
CC1=C(NC(=S)NC(=O)NCC2=CC(C3=NN(C4=CC=C(OC(F)(F)F)C=C4)C=N3)=CC=C2)C=CC=C1
CC1=C(NC(=S)NC(=O)[N-:1]CC2=CC(C3=NN(C4=CC=C(OC(F)(F)F)C=C4)C=[N+:2]3[H:3])=CC=C2)C=CC=C1|(1, 3);((3, 2), 2)
CC1=C(NC(=S)NC(=O)[N-]CC2=CC(C3=NN(C4=CC=C(OC(F)(F)F)C=C4)C=[NH+]3)=CC=C2)C=CC=C1
CC1=C(NC(=S)NC(=O)NCC2=CC(C3=NN(C4=CC=C(OC(F)(F)F)C=C4)C=N3)=CC=C2)C=CC=C1
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97,911
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train
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CC1=C([NH2+]C(=S)NC(=O)[N-]CC2=CC(C3=NN(C4=CC=C(OC(F)(F)F)C=C4)C=N3)=CC=C2)C=CC=C1
CC1=C(NC(=S)NC(=O)NCC2=CC(C3=NN(C4=CC=C(OC(F)(F)F)C=C4)C=N3)=CC=C2)C=CC=C1
CC1=C([NH+:1](C(=S)NC(=O)[N-:2]CC2=CC(C3=NN(C4=CC=C(OC(F)(F)F)C=C4)C=N3)=CC=C2)[H:3])C=CC=C1|(2, 3);((3, 1), 1)
CC1=C([NH2+]C(=S)NC(=O)[N-]CC2=CC(C3=NN(C4=CC=C(OC(F)(F)F)C=C4)C=N3)=CC=C2)C=CC=C1
CC1=C(NC(=S)NC(=O)NCC2=CC(C3=NN(C4=CC=C(OC(F)(F)F)C=C4)C=N3)=CC=C2)C=CC=C1
CC1=C(NC(=S)NC(=O)NCC2=CC(C3=NN(C4=CC=C(OC(F)(F)F)C=C4)C=N3)=CC=C2)C=CC=C1
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97,912
Br.CCN(C(C)C)C(C)C.Cl.ClCCCl.Cl[C:1](C1=CC=CN=C1)=[O:2].O=CC1=CC2=C(C=C1O)CC[NH:3]C2.O=S(=O)([O-])[O-].[Mg+2]|(3, 1);((1, 2), 2)
train
flower_new
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Br.CCN(C(C)C)C(C)C.Cl.ClCCCl.Cl[C:1](C1=CC=CN=C1)=[O:2].O=CC1=CC2=C(C=C1O)CC[NH:3]C2.O=S(=O)([O-])[O-].[Mg+2]|(3, 1);((1, 2), 2)
Br.CCN(C(C)C)C(C)C.Cl.ClCCCl.O=C(Cl)C1=CC=CN=C1.O=CC1=CC2=C(C=C1O)CCNC2.O=S(=O)([O-])[O-].[Mg+2]
Br.CCN(C(C)C)C(C)C.Cl.ClCCCl.O=CC1=CC2=C(C=C1O)CC[NH+](C([O-])(Cl)C1=CC=CN=C1)C2.O=S(=O)([O-])[O-].[Mg+2]
Cl[C:1](C1=CC=CN=C1)=[O:2].O=CC1=CC2=C(C=C1O)CC[NH:3]C2|(3, 1);((1, 2), 2)
O=C(Cl)C1=CC=CN=C1.O=CC1=CC2=C(C=C1O)CCNC2
O=CC1=CC2=C(C=C1O)CC[NH+](C([O-])(Cl)C1=CC=CN=C1)C2
Br.CC[NH+](C(C)C)C(C)C.Cl.ClCCCl.O=CC1=CC2=C(C=C1O)CCN(C(=O)C1=CC=CN=C1)C2.O=S(=O)([O-])[O-].[Cl-].[Mg+2]
CC[NH+](C(C)C)C(C)C.O=CC1=CC2=C(C=C1O)CCN(C(=O)C1=CC=CN=C1)C2
Br.CCN(C(C)C)C(C)C.Cl.ClCCCl.O=C(Cl)C1=CC=CN=C1.O=CC1=CC2=C(C=C1O)CCNC2.O=S(=O)([O-])[O-].[Mg+2]
97,912
Br.CCN(C(C)C)C(C)C.Cl.ClCCCl.O=CC1=CC2=C(C=C1O)CC[NH+]([C:1](C1=CC=CN=C1)([O-:2])[Cl:3])C2.O=S(=O)([O-])[O-].[Mg+2]|(2, 1);((1, 3), 3)
train
flower_new
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1
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Br.CCN(C(C)C)C(C)C.Cl.ClCCCl.O=CC1=CC2=C(C=C1O)CC[NH+]([C:1](C1=CC=CN=C1)([O-:2])[Cl:3])C2.O=S(=O)([O-])[O-].[Mg+2]|(2, 1);((1, 3), 3)
Br.CCN(C(C)C)C(C)C.Cl.ClCCCl.O=CC1=CC2=C(C=C1O)CC[NH+](C([O-])(Cl)C1=CC=CN=C1)C2.O=S(=O)([O-])[O-].[Mg+2]
Br.CCN(C(C)C)C(C)C.Cl.ClCCCl.O=CC1=CC2=C(C=C1O)CC[NH+](C(=O)C1=CC=CN=C1)C2.O=S(=O)([O-])[O-].[Cl-].[Mg+2]
O=CC1=CC2=C(C=C1O)CC[NH+]([C:1](C1=CC=CN=C1)([O-:2])[Cl:3])C2|(2, 1);((1, 3), 3)
O=CC1=CC2=C(C=C1O)CC[NH+](C([O-])(Cl)C1=CC=CN=C1)C2
O=CC1=CC2=C(C=C1O)CC[NH+](C(=O)C1=CC=CN=C1)C2.[Cl-]
Br.CC[NH+](C(C)C)C(C)C.Cl.ClCCCl.O=CC1=CC2=C(C=C1O)CCN(C(=O)C1=CC=CN=C1)C2.O=S(=O)([O-])[O-].[Cl-].[Mg+2]
CC[NH+](C(C)C)C(C)C.O=CC1=CC2=C(C=C1O)CCN(C(=O)C1=CC=CN=C1)C2
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97,912
Br.CC[N:1](C(C)C)C(C)C.Cl.ClCCCl.O=CC1=CC2=C(C=C1O)CC[N+:2](C(=O)C1=CC=CN=C1)([H:3])C2.O=S(=O)([O-])[O-].[Cl-].[Mg+2]|(1, 3);((3, 2), 2)
train
flower_new
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Br.CC[N:1](C(C)C)C(C)C.Cl.ClCCCl.O=CC1=CC2=C(C=C1O)CC[N+:2](C(=O)C1=CC=CN=C1)([H:3])C2.O=S(=O)([O-])[O-].[Cl-].[Mg+2]|(1, 3);((3, 2), 2)
Br.CCN(C(C)C)C(C)C.Cl.ClCCCl.O=CC1=CC2=C(C=C1O)CC[NH+](C(=O)C1=CC=CN=C1)C2.O=S(=O)([O-])[O-].[Cl-].[Mg+2]
Br.CC[NH+](C(C)C)C(C)C.Cl.ClCCCl.O=CC1=CC2=C(C=C1O)CCN(C(=O)C1=CC=CN=C1)C2.O=S(=O)([O-])[O-].[Cl-].[Mg+2]
CC[N:1](C(C)C)C(C)C.O=CC1=CC2=C(C=C1O)CC[N+:2](C(=O)C1=CC=CN=C1)([H:3])C2|(1, 3);((3, 2), 2)
CCN(C(C)C)C(C)C.O=CC1=CC2=C(C=C1O)CC[NH+](C(=O)C1=CC=CN=C1)C2
CC[NH+](C(C)C)C(C)C.O=CC1=CC2=C(C=C1O)CCN(C(=O)C1=CC=CN=C1)C2
Br.CC[NH+](C(C)C)C(C)C.Cl.ClCCCl.O=CC1=CC2=C(C=C1O)CCN(C(=O)C1=CC=CN=C1)C2.O=S(=O)([O-])[O-].[Cl-].[Mg+2]
CC[NH+](C(C)C)C(C)C.O=CC1=CC2=C(C=C1O)CCN(C(=O)C1=CC=CN=C1)C2
Br.CCN(C(C)C)C(C)C.Cl.ClCCCl.O=C(Cl)C1=CC=CN=C1.O=CC1=CC2=C(C=C1O)CCNC2.O=CC1=CC2=C(C=C1O)CC[NH+](C(=O)C1=CC=CN=C1)C2.O=S(=O)([O-])[O-].[Cl-].[Mg+2]
97,913
BrC1=CC=CC=N1.CC(C)(C)OC(=O)N1CCC([O:1][H:2])CC1.CCCCCC.CS(C)=O.O.[H-:3].[Na+]|(3, 2);((2, 1), 1)
train
flower_new
train_100007
4
5
0
true
BrC1=CC=CC=N1.CC(C)(C)OC(=O)N1CCC([O:1][H:2])CC1.CCCCCC.CS(C)=O.O.[H-:3].[Na+]|(3, 2);((2, 1), 1)
BrC1=CC=CC=N1.CC(C)(C)OC(=O)N1CCC(O)CC1.CCCCCC.CS(C)=O.O.[H-].[Na+]
BrC1=CC=CC=N1.CC(C)(C)OC(=O)N1CCC([O-])CC1.CCCCCC.CS(C)=O.O.[H][H].[Na+]
CC(C)(C)OC(=O)N1CCC([O:1][H:2])CC1.[H-:3]|(3, 2);((2, 1), 1)
CC(C)(C)OC(=O)N1CCC(O)CC1.[H-]
CC(C)(C)OC(=O)N1CCC([O-])CC1.[H][H]
CC(C)(C)OC(=O)N1CCC(OC2=CC=CC=N2)CC1.CCCCCC.CS(C)=O.O.[Br-].[H][H].[Na+]
CC(C)(C)OC(=O)N1CCC(OC2=CC=CC=N2)CC1.[Br-]
BrC1=CC=CC=N1.CC(C)(C)OC(=O)N1CCC(O)CC1.CCCCCC.CS(C)=O.O.[H-].[Na+]
97,913
Br[C:1]1=[CH:2]C=CC=N1.CC(C)(C)OC(=O)N1CCC([O-:3])CC1.CCCCCC.CS(C)=O.O.[H][H].[Na+]|(3, 1);((1, 2), 2)
train
flower_new
train_100007
3
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1
true
Br[C:1]1=[CH:2]C=CC=N1.CC(C)(C)OC(=O)N1CCC([O-:3])CC1.CCCCCC.CS(C)=O.O.[H][H].[Na+]|(3, 1);((1, 2), 2)
BrC1=CC=CC=N1.CC(C)(C)OC(=O)N1CCC([O-])CC1.CCCCCC.CS(C)=O.O.[H][H].[Na+]
CC(C)(C)OC(=O)N1CCC(OC2(Br)[CH-]C=CC=N2)CC1.CCCCCC.CS(C)=O.O.[H][H].[Na+]
Br[C:1]1=[CH:2]C=CC=N1.CC(C)(C)OC(=O)N1CCC([O-:3])CC1|(3, 1);((1, 2), 2)
BrC1=CC=CC=N1.CC(C)(C)OC(=O)N1CCC([O-])CC1
CC(C)(C)OC(=O)N1CCC(OC2(Br)[CH-]C=CC=N2)CC1
CC(C)(C)OC(=O)N1CCC(OC2=CC=CC=N2)CC1.CCCCCC.CS(C)=O.O.[Br-].[H][H].[Na+]
CC(C)(C)OC(=O)N1CCC(OC2=CC=CC=N2)CC1.[Br-]
BrC1=CC=CC=N1.CC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(C)OC(=O)N1CCC([O-])CC1.CCCCCC.CS(C)=O.O.[H-].[H][H].[Na+]
97,913
Br[C:1]1=[CH:2][CH:3]=[CH:4][CH:5]=[N:6]1.CC(C)(C)OC(=O)N1CCC([O-:7])CC1.CCCCCC.CS(C)=O.O.[H][H].[Na+]|(7, 1);((1, 2), 3);((3, 4), 5);((5, 6), 6)
train
flower_new
train_100007
2
5
2
true
Br[C:1]1=[CH:2][CH:3]=[CH:4][CH:5]=[N:6]1.CC(C)(C)OC(=O)N1CCC([O-:7])CC1.CCCCCC.CS(C)=O.O.[H][H].[Na+]|(7, 1);((1, 2), 3);((3, 4), 5);((5, 6), 6)
BrC1=CC=CC=N1.CC(C)(C)OC(=O)N1CCC([O-])CC1.CCCCCC.CS(C)=O.O.[H][H].[Na+]
CC(C)(C)OC(=O)N1CCC(OC2(Br)C=CC=C[N-]2)CC1.CCCCCC.CS(C)=O.O.[H][H].[Na+]
Br[C:1]1=[CH:2][CH:3]=[CH:4][CH:5]=[N:6]1.CC(C)(C)OC(=O)N1CCC([O-:7])CC1|(7, 1);((1, 2), 3);((3, 4), 5);((5, 6), 6)
BrC1=CC=CC=N1.CC(C)(C)OC(=O)N1CCC([O-])CC1
CC(C)(C)OC(=O)N1CCC(OC2(Br)C=CC=C[N-]2)CC1
CC(C)(C)OC(=O)N1CCC(OC2=CC=CC=N2)CC1.CCCCCC.CS(C)=O.O.[Br-].[H][H].[Na+]
CC(C)(C)OC(=O)N1CCC(OC2=CC=CC=N2)CC1.[Br-]
BrC1=CC=CC=N1.CC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(C)OC(=O)N1CCC([O-])CC1.CCCCCC.CS(C)=O.O.[H-].[H][H].[Na+]
97,913
CC(C)(C)OC(=O)N1CCC(O[C:1]2([Br:2])N=CC=C[CH-:3]2)CC1.CCCCCC.CS(C)=O.O.[H][H].[Na+]|(3, 1);((1, 2), 2)
train
flower_new
train_100007
1
5
3
true
CC(C)(C)OC(=O)N1CCC(O[C:1]2([Br:2])N=CC=C[CH-:3]2)CC1.CCCCCC.CS(C)=O.O.[H][H].[Na+]|(3, 1);((1, 2), 2)
CC(C)(C)OC(=O)N1CCC(OC2(Br)[CH-]C=CC=N2)CC1.CCCCCC.CS(C)=O.O.[H][H].[Na+]
CC(C)(C)OC(=O)N1CCC(OC2=CC=CC=N2)CC1.CCCCCC.CS(C)=O.O.[Br-].[H][H].[Na+]
CC(C)(C)OC(=O)N1CCC(O[C:1]2([Br:2])N=CC=C[CH-:3]2)CC1|(3, 1);((1, 2), 2)
CC(C)(C)OC(=O)N1CCC(OC2(Br)[CH-]C=CC=N2)CC1
CC(C)(C)OC(=O)N1CCC(OC2=CC=CC=N2)CC1.[Br-]
CC(C)(C)OC(=O)N1CCC(OC2=CC=CC=N2)CC1.CCCCCC.CS(C)=O.O.[Br-].[H][H].[Na+]
CC(C)(C)OC(=O)N1CCC(OC2=CC=CC=N2)CC1.[Br-]
BrC1=CC=CC=N1.CC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(C)OC(=O)N1CCC(OC2(Br)[CH-]C=CC=N2)CC1.CCCCCC.CS(C)=O.O.[H-].[H][H].[Na+]
97,913
CC(C)(C)OC(=O)N1CCC(O[C:1]2([Br:2])[CH:3]=[CH:4][CH:5]=[CH:6][N-:7]2)CC1.CCCCCC.CS(C)=O.O.[H][H].[Na+]|(7, 6);((6, 5), 4);((4, 3), 1);((1, 2), 2)
train
flower_new
train_100007
0
5
4
true
CC(C)(C)OC(=O)N1CCC(O[C:1]2([Br:2])[CH:3]=[CH:4][CH:5]=[CH:6][N-:7]2)CC1.CCCCCC.CS(C)=O.O.[H][H].[Na+]|(7, 6);((6, 5), 4);((4, 3), 1);((1, 2), 2)
CC(C)(C)OC(=O)N1CCC(OC2(Br)C=CC=C[N-]2)CC1.CCCCCC.CS(C)=O.O.[H][H].[Na+]
CC(C)(C)OC(=O)N1CCC(OC2=CC=CC=N2)CC1.CCCCCC.CS(C)=O.O.[Br-].[H][H].[Na+]
CC(C)(C)OC(=O)N1CCC(O[C:1]2([Br:2])[CH:3]=[CH:4][CH:5]=[CH:6][N-:7]2)CC1|(7, 6);((6, 5), 4);((4, 3), 1);((1, 2), 2)
CC(C)(C)OC(=O)N1CCC(OC2(Br)C=CC=C[N-]2)CC1
CC(C)(C)OC(=O)N1CCC(OC2=CC=CC=N2)CC1.[Br-]
CC(C)(C)OC(=O)N1CCC(OC2=CC=CC=N2)CC1.CCCCCC.CS(C)=O.O.[Br-].[H][H].[Na+]
CC(C)(C)OC(=O)N1CCC(OC2=CC=CC=N2)CC1.[Br-]
BrC1=CC=CC=N1.CC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(C)OC(=O)N1CCC(OC2(Br)C=CC=C[N-]2)CC1.CCCCCC.CS(C)=O.O.[H-].[H][H].[Na+]
97,914
CO.CO[C:1](C12CC3CC(C1)C(OC(=O)N1CCC(C4=NC=C(C5=CC(=O)N(C)C=C5)C=N4)C1)C(C3)C2)=[O:2].Cl.O.[Li+].[OH-:3]|(3, 1);((1, 2), 2)
train
flower_new
train_100008
1
2
0
true
CO.CO[C:1](C12CC3CC(C1)C(OC(=O)N1CCC(C4=NC=C(C5=CC(=O)N(C)C=C5)C=N4)C1)C(C3)C2)=[O:2].Cl.O.[Li+].[OH-:3]|(3, 1);((1, 2), 2)
CO.COC(=O)C12CC3CC(C1)C(OC(=O)N1CCC(C4=NC=C(C5=CC(=O)N(C)C=C5)C=N4)C1)C(C3)C2.Cl.O.[Li+].[OH-]
CO.COC([O-])(O)C12CC3CC(C1)C(OC(=O)N1CCC(C4=NC=C(C5=CC(=O)N(C)C=C5)C=N4)C1)C(C3)C2.Cl.O.[Li+]
CO[C:1](C12CC3CC(C1)C(OC(=O)N1CCC(C4=NC=C(C5=CC(=O)N(C)C=C5)C=N4)C1)C(C3)C2)=[O:2].[OH-:3]|(3, 1);((1, 2), 2)
COC(=O)C12CC3CC(C1)C(OC(=O)N1CCC(C4=NC=C(C5=CC(=O)N(C)C=C5)C=N4)C1)C(C3)C2.[OH-]
COC([O-])(O)C12CC3CC(C1)C(OC(=O)N1CCC(C4=NC=C(C5=CC(=O)N(C)C=C5)C=N4)C1)C(C3)C2
CN1C=CC(C2=CN=C(C3CCN(C(=O)OC4C5CC6CC4CC(C(=O)O)(C6)C5)C3)N=C2)=CC1=O.CO.C[O-].Cl.O.[Li+]
CN1C=CC(C2=CN=C(C3CCN(C(=O)OC4C5CC6CC4CC(C(=O)O)(C6)C5)C3)N=C2)=CC1=O.C[O-]
CO.COC(=O)C12CC3CC(C1)C(OC(=O)N1CCC(C4=NC=C(C5=CC(=O)N(C)C=C5)C=N4)C1)C(C3)C2.Cl.O.[Li+].[OH-]
97,914
CN1C=CC(C2=CN=C(C3CCN(C(=O)OC4C5CC6CC4CC([C:1](O)([O:2]C)[O-:3])(C6)C5)C3)N=C2)=CC1=O.CO.Cl.O.[Li+]|(3, 1);((1, 2), 2)
train
flower_new
train_100008
0
2
1
true
CN1C=CC(C2=CN=C(C3CCN(C(=O)OC4C5CC6CC4CC([C:1](O)([O:2]C)[O-:3])(C6)C5)C3)N=C2)=CC1=O.CO.Cl.O.[Li+]|(3, 1);((1, 2), 2)
CO.COC([O-])(O)C12CC3CC(C1)C(OC(=O)N1CCC(C4=NC=C(C5=CC(=O)N(C)C=C5)C=N4)C1)C(C3)C2.Cl.O.[Li+]
CN1C=CC(C2=CN=C(C3CCN(C(=O)OC4C5CC6CC4CC(C(=O)O)(C6)C5)C3)N=C2)=CC1=O.CO.C[O-].Cl.O.[Li+]
CN1C=CC(C2=CN=C(C3CCN(C(=O)OC4C5CC6CC4CC([C:1](O)([O:2]C)[O-:3])(C6)C5)C3)N=C2)=CC1=O|(3, 1);((1, 2), 2)
COC([O-])(O)C12CC3CC(C1)C(OC(=O)N1CCC(C4=NC=C(C5=CC(=O)N(C)C=C5)C=N4)C1)C(C3)C2
CN1C=CC(C2=CN=C(C3CCN(C(=O)OC4C5CC6CC4CC(C(=O)O)(C6)C5)C3)N=C2)=CC1=O.C[O-]
CN1C=CC(C2=CN=C(C3CCN(C(=O)OC4C5CC6CC4CC(C(=O)O)(C6)C5)C3)N=C2)=CC1=O.CO.C[O-].Cl.O.[Li+]
CN1C=CC(C2=CN=C(C3CCN(C(=O)OC4C5CC6CC4CC(C(=O)O)(C6)C5)C3)N=C2)=CC1=O.C[O-]
CO.COC(=O)C12CC3CC(C1)C(OC(=O)N1CCC(C4=NC=C(C5=CC(=O)N(C)C=C5)C=N4)C1)C(C3)C2.COC([O-])(O)C12CC3CC(C1)C(OC(=O)N1CCC(C4=NC=C(C5=CC(=O)N(C)C=C5)C=N4)C1)C(C3)C2.Cl.O.[Li+].[OH-]
9,814
CC1=CC=C([C:1](Cl)=[O:2])C(C(F)(F)F)=C1.CCN(CC)CC.ClCCl.O=C1C[NH:3]CCN1|(3, 1);((1, 2), 2)
train
flower_new
train_10001
2
3
0
true
CC1=CC=C([C:1](Cl)=[O:2])C(C(F)(F)F)=C1.CCN(CC)CC.ClCCl.O=C1C[NH:3]CCN1|(3, 1);((1, 2), 2)
CC1=CC=C(C(=O)Cl)C(C(F)(F)F)=C1.CCN(CC)CC.ClCCl.O=C1CNCCN1
CC1=CC=C(C([O-])(Cl)[NH+]2CCNC(=O)C2)C(C(F)(F)F)=C1.CCN(CC)CC.ClCCl
CC1=CC=C([C:1](Cl)=[O:2])C(C(F)(F)F)=C1.O=C1C[NH:3]CCN1|(3, 1);((1, 2), 2)
CC1=CC=C(C(=O)Cl)C(C(F)(F)F)=C1.O=C1CNCCN1
CC1=CC=C(C([O-])(Cl)[NH+]2CCNC(=O)C2)C(C(F)(F)F)=C1
CC1=CC=C(C(=O)N2CCNC(=O)C2)C(C(F)(F)F)=C1.CC[NH+](CC)CC.ClCCl.[Cl-]
CC1=CC=C(C(=O)N2CCNC(=O)C2)C(C(F)(F)F)=C1.CC[NH+](CC)CC
CC1=CC=C(C(=O)Cl)C(C(F)(F)F)=C1.CCN(CC)CC.ClCCl.O=C1CNCCN1
9,814
CC1=CC=C([C:1]([NH+]2CCNC(=O)C2)([O-:2])[Cl:3])C(C(F)(F)F)=C1.CCN(CC)CC.ClCCl|(2, 1);((1, 3), 3)
train
flower_new
train_10001
1
3
1
true
CC1=CC=C([C:1]([NH+]2CCNC(=O)C2)([O-:2])[Cl:3])C(C(F)(F)F)=C1.CCN(CC)CC.ClCCl|(2, 1);((1, 3), 3)
CC1=CC=C(C([O-])(Cl)[NH+]2CCNC(=O)C2)C(C(F)(F)F)=C1.CCN(CC)CC.ClCCl
CC1=CC=C(C(=O)[NH+]2CCNC(=O)C2)C(C(F)(F)F)=C1.CCN(CC)CC.ClCCl.[Cl-]
CC1=CC=C([C:1]([NH+]2CCNC(=O)C2)([O-:2])[Cl:3])C(C(F)(F)F)=C1|(2, 1);((1, 3), 3)
CC1=CC=C(C([O-])(Cl)[NH+]2CCNC(=O)C2)C(C(F)(F)F)=C1
CC1=CC=C(C(=O)[NH+]2CCNC(=O)C2)C(C(F)(F)F)=C1.[Cl-]
CC1=CC=C(C(=O)N2CCNC(=O)C2)C(C(F)(F)F)=C1.CC[NH+](CC)CC.ClCCl.[Cl-]
CC1=CC=C(C(=O)N2CCNC(=O)C2)C(C(F)(F)F)=C1.CC[NH+](CC)CC
CC1=CC=C(C(=O)Cl)C(C(F)(F)F)=C1.CC1=CC=C(C([O-])(Cl)[NH+]2CCNC(=O)C2)C(C(F)(F)F)=C1.CCN(CC)CC.ClCCl.O=C1CNCCN1
9,814
CC1=CC=C(C(=O)[N+:1]2([H:2])CCNC(=O)C2)C(C(F)(F)F)=C1.CC[N:3](CC)CC.ClCCl.[Cl-]|(3, 2);((2, 1), 1)
train
flower_new
train_10001
0
3
2
true
CC1=CC=C(C(=O)[N+:1]2([H:2])CCNC(=O)C2)C(C(F)(F)F)=C1.CC[N:3](CC)CC.ClCCl.[Cl-]|(3, 2);((2, 1), 1)
CC1=CC=C(C(=O)[NH+]2CCNC(=O)C2)C(C(F)(F)F)=C1.CCN(CC)CC.ClCCl.[Cl-]
CC1=CC=C(C(=O)N2CCNC(=O)C2)C(C(F)(F)F)=C1.CC[NH+](CC)CC.ClCCl.[Cl-]
CC1=CC=C(C(=O)[N+:1]2([H:2])CCNC(=O)C2)C(C(F)(F)F)=C1.CC[N:3](CC)CC|(3, 2);((2, 1), 1)
CC1=CC=C(C(=O)[NH+]2CCNC(=O)C2)C(C(F)(F)F)=C1.CCN(CC)CC
CC1=CC=C(C(=O)N2CCNC(=O)C2)C(C(F)(F)F)=C1.CC[NH+](CC)CC
CC1=CC=C(C(=O)N2CCNC(=O)C2)C(C(F)(F)F)=C1.CC[NH+](CC)CC.ClCCl.[Cl-]
CC1=CC=C(C(=O)N2CCNC(=O)C2)C(C(F)(F)F)=C1.CC[NH+](CC)CC
CC1=CC=C(C(=O)Cl)C(C(F)(F)F)=C1.CC1=CC=C(C(=O)[NH+]2CCNC(=O)C2)C(C(F)(F)F)=C1.CCN(CC)CC.ClCCl.O=C1CNCCN1.[Cl-]
97,916
C1CCOC1.CC(=O)O.CC1=C(N)C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CC1=C([NH2:1])C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CO.CO.COC1=CC=C(CN2N=CC3=C([C:2]4=[C:3](F)N=CC=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]|(1, 3);((3, 2), 2)
train
flower_new
train_100010
1
2
0
true
C1CCOC1.CC(=O)O.CC1=C(N)C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CC1=C([NH2:1])C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CO.CO.COC1=CC=C(CN2N=CC3=C([C:2]4=[C:3](F)N=CC=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]|(1, 3);((3, 2), 2)
C1CCOC1.CC(=O)O.CC1=C(N)C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CC1=C(N)C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CO.CO.COC1=CC=C(CN2N=CC3=C(C4=C(F)N=CC=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]
C1CCOC1.CC(=O)O.CC1=C(N)C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CO.CO.COC1=CC=C(CN2N=CC3=C([C-]4C=CC=NC4(F)[NH2+]C4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]
CC1=C([NH2:1])C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.COC1=CC=C(CN2N=CC3=C([C:2]4=[C:3](F)N=CC=C4)N=CN=C32)C=C1|(1, 3);((3, 2), 2)
CC1=C(N)C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.COC1=CC=C(CN2N=CC3=C(C4=C(F)N=CC=C4)N=CN=C32)C=C1
COC1=CC=C(CN2N=CC3=C([C-]4C=CC=NC4(F)[NH2+]C4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1
C1CCOC1.CC(=O)O.CC1=C(N)C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CO.CO.COC1=CC=C(CN2N=CC3=C(C4=CC=C[N-]C4(F)[NH2+]C4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]
COC1=CC=C(CN2N=CC3=C(C4=CC=C[N-]C4(F)[NH2+]C4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1
C1CCOC1.CC(=O)O.CC1=C(N)C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CO.COC1=CC=C(CN2N=CC3=C(C4=C(F)N=CC=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]
97,916
C1CCOC1.CC(=O)O.CC1=C(N)C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CC1=C([NH2:1])C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CO.CO.COC1=CC=C(CN2N=CC3=C([C:2]4=[C:3](F)[N:4]=[CH:5][CH:6]=[CH:7]4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]|(1, 3);((3, 2), 7);((7, 6), 5);((5, 4), 4)
train
flower_new
train_100010
0
2
1
true
C1CCOC1.CC(=O)O.CC1=C(N)C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CC1=C([NH2:1])C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CO.CO.COC1=CC=C(CN2N=CC3=C([C:2]4=[C:3](F)[N:4]=[CH:5][CH:6]=[CH:7]4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]|(1, 3);((3, 2), 7);((7, 6), 5);((5, 4), 4)
C1CCOC1.CC(=O)O.CC1=C(N)C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CC1=C(N)C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CO.CO.COC1=CC=C(CN2N=CC3=C(C4=C(F)N=CC=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]
C1CCOC1.CC(=O)O.CC1=C(N)C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CO.CO.COC1=CC=C(CN2N=CC3=C(C4=CC=C[N-]C4(F)[NH2+]C4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]
CC1=C([NH2:1])C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.COC1=CC=C(CN2N=CC3=C([C:2]4=[C:3](F)[N:4]=[CH:5][CH:6]=[CH:7]4)N=CN=C32)C=C1|(1, 3);((3, 2), 7);((7, 6), 5);((5, 4), 4)
CC1=C(N)C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.COC1=CC=C(CN2N=CC3=C(C4=C(F)N=CC=C4)N=CN=C32)C=C1
COC1=CC=C(CN2N=CC3=C(C4=CC=C[N-]C4(F)[NH2+]C4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1
C1CCOC1.CC(=O)O.CC1=C(N)C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CO.CO.COC1=CC=C(CN2N=CC3=C(C4=CC=C[N-]C4(F)[NH2+]C4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]
COC1=CC=C(CN2N=CC3=C(C4=CC=C[N-]C4(F)[NH2+]C4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1
C1CCOC1.CC(=O)O.CC1=C(N)C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CO.COC1=CC=C(CN2N=CC3=C(C4=C(F)N=CC=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]
97,917
C1CCOC1.CC(=O)O.CC1=C([NH2:1])C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CO.CO.COC1=CC=C(CN2N=CC3=C([C:2]4=[C:3](F)N=CC=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]|(1, 3);((3, 2), 2)
train
flower_new
train_100011
6
7
0
true
C1CCOC1.CC(=O)O.CC1=C([NH2:1])C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CO.CO.COC1=CC=C(CN2N=CC3=C([C:2]4=[C:3](F)N=CC=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]|(1, 3);((3, 2), 2)
C1CCOC1.CC(=O)O.CC1=C(N)C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CO.CO.COC1=CC=C(CN2N=CC3=C(C4=C(F)N=CC=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]
C1CCOC1.CC(=O)O.CO.CO.COC1=CC=C(CN2N=CC3=C([C-]4C=CC=NC4(F)[NH2+]C4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]
CC1=C([NH2:1])C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.COC1=CC=C(CN2N=CC3=C([C:2]4=[C:3](F)N=CC=C4)N=CN=C32)C=C1|(1, 3);((3, 2), 2)
CC1=C(N)C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.COC1=CC=C(CN2N=CC3=C(C4=C(F)N=CC=C4)N=CN=C32)C=C1
COC1=CC=C(CN2N=CC3=C([C-]4C=CC=NC4(F)[NH2+]C4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1
C1CCOC1.CC(=O)O.CO.CO.COC1=CC=C(CN2N=CC3=C(C4=CC=CN=C4NC4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)N[Si](C)(C)C.N.[F-].[Li+]
COC1=CC=C(CN2N=CC3=C(C4=CC=CN=C4NC4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)N[Si](C)(C)C
C1CCOC1.CC(=O)O.CC1=C(N)C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CO.COC1=CC=C(CN2N=CC3=C(C4=C(F)N=CC=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]
97,917
C1CCOC1.CC(=O)O.CO.CO.COC1=CC=C(CN2N=CC3=C([C-]4C=CC=NC4(F)[NH+:1](C4=C(C)C=CC5=C4N=CN=C5[NH:2]C4=CC=C(C#N)C=C4)[H:3])N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]|(2, 3);((3, 1), 1)
train
flower_new
train_100011
5
7
1
true
C1CCOC1.CC(=O)O.CO.CO.COC1=CC=C(CN2N=CC3=C([C-]4C=CC=NC4(F)[NH+:1](C4=C(C)C=CC5=C4N=CN=C5[NH:2]C4=CC=C(C#N)C=C4)[H:3])N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]|(2, 3);((3, 1), 1)
C1CCOC1.CC(=O)O.CO.CO.COC1=CC=C(CN2N=CC3=C([C-]4C=CC=NC4(F)[NH2+]C4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]
C1CCOC1.CC(=O)O.CO.CO.COC1=CC=C(CN2N=CC3=C([C-]4C=CC=NC4(F)NC4=C(C)C=CC5=C4N=CN=C5[NH2+]C4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]
COC1=CC=C(CN2N=CC3=C([C-]4C=CC=NC4(F)[NH+:1](C4=C(C)C=CC5=C4N=CN=C5[NH:2]C4=CC=C(C#N)C=C4)[H:3])N=CN=C32)C=C1|(2, 3);((3, 1), 1)
COC1=CC=C(CN2N=CC3=C([C-]4C=CC=NC4(F)[NH2+]C4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1
COC1=CC=C(CN2N=CC3=C([C-]4C=CC=NC4(F)NC4=C(C)C=CC5=C4N=CN=C5[NH2+]C4=CC=C(C#N)C=C4)N=CN=C32)C=C1
C1CCOC1.CC(=O)O.CO.CO.COC1=CC=C(CN2N=CC3=C(C4=CC=CN=C4NC4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)N[Si](C)(C)C.N.[F-].[Li+]
COC1=CC=C(CN2N=CC3=C(C4=CC=CN=C4NC4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)N[Si](C)(C)C
C1CCOC1.CC(=O)O.CC1=C(N)C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CO.COC1=CC=C(CN2N=CC3=C(C4=C(F)N=CC=C4)N=CN=C32)C=C1.COC1=CC=C(CN2N=CC3=C([C-]4C=CC=NC4(F)[NH2+]C4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]
97,917
C1CCOC1.CC(=O)O.CO.CO.COC1=CC=C(CN2N=CC3=C(C4=CC=C[N-]C4(F)[NH+:1](C4=C(C)C=CC5=C4N=CN=C5[NH:2]C4=CC=C(C#N)C=C4)[H:3])N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]|(2, 3);((3, 1), 1)
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C1CCOC1.CC(=O)O.CO.CO.COC1=CC=C(CN2N=CC3=C(C4=CC=C[N-]C4(F)[NH+:1](C4=C(C)C=CC5=C4N=CN=C5[NH:2]C4=CC=C(C#N)C=C4)[H:3])N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]|(2, 3);((3, 1), 1)
C1CCOC1.CC(=O)O.CO.CO.COC1=CC=C(CN2N=CC3=C(C4=CC=C[N-]C4(F)[NH2+]C4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]
C1CCOC1.CC(=O)O.CO.CO.COC1=CC=C(CN2N=CC3=C(C4=CC=C[N-]C4(F)NC4=C(C)C=CC5=C4N=CN=C5[NH2+]C4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]
COC1=CC=C(CN2N=CC3=C(C4=CC=C[N-]C4(F)[NH+:1](C4=C(C)C=CC5=C4N=CN=C5[NH:2]C4=CC=C(C#N)C=C4)[H:3])N=CN=C32)C=C1|(2, 3);((3, 1), 1)
COC1=CC=C(CN2N=CC3=C(C4=CC=C[N-]C4(F)[NH2+]C4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1
COC1=CC=C(CN2N=CC3=C(C4=CC=C[N-]C4(F)NC4=C(C)C=CC5=C4N=CN=C5[NH2+]C4=CC=C(C#N)C=C4)N=CN=C32)C=C1
C1CCOC1.CC(=O)O.CO.CO.COC1=CC=C(CN2N=CC3=C(C4=CC=CN=C4NC4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)N[Si](C)(C)C.N.[F-].[Li+]
COC1=CC=C(CN2N=CC3=C(C4=CC=CN=C4NC4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)N[Si](C)(C)C
C1CCOC1.CC(=O)O.CC1=C(N)C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CO.COC1=CC=C(CN2N=CC3=C(C4=C(F)N=CC=C4)N=CN=C32)C=C1.COC1=CC=C(CN2N=CC3=C(C4=CC=C[N-]C4(F)[NH2+]C4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]
97,917
C1CCOC1.CC(=O)O.CC1=C([NH2:1])C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CO.CO.COC1=CC=C(CN2N=CC3=C([C:2]4=[C:3](F)[N:4]=[CH:5][CH:6]=[CH:7]4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]|(1, 3);((3, 2), 7);((7, 6), 5);((5, 4), 4)
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C1CCOC1.CC(=O)O.CC1=C([NH2:1])C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CO.CO.COC1=CC=C(CN2N=CC3=C([C:2]4=[C:3](F)[N:4]=[CH:5][CH:6]=[CH:7]4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]|(1, 3);((3, 2), 7);((7, 6), 5);((5, 4), 4)
C1CCOC1.CC(=O)O.CC1=C(N)C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CO.CO.COC1=CC=C(CN2N=CC3=C(C4=C(F)N=CC=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]
C1CCOC1.CC(=O)O.CO.CO.COC1=CC=C(CN2N=CC3=C(C4=CC=C[N-]C4(F)[NH2+]C4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]
CC1=C([NH2:1])C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.COC1=CC=C(CN2N=CC3=C([C:2]4=[C:3](F)[N:4]=[CH:5][CH:6]=[CH:7]4)N=CN=C32)C=C1|(1, 3);((3, 2), 7);((7, 6), 5);((5, 4), 4)
CC1=C(N)C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.COC1=CC=C(CN2N=CC3=C(C4=C(F)N=CC=C4)N=CN=C32)C=C1
COC1=CC=C(CN2N=CC3=C(C4=CC=C[N-]C4(F)[NH2+]C4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1
C1CCOC1.CC(=O)O.CO.CO.COC1=CC=C(CN2N=CC3=C(C4=CC=CN=C4NC4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)N[Si](C)(C)C.N.[F-].[Li+]
COC1=CC=C(CN2N=CC3=C(C4=CC=CN=C4NC4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)N[Si](C)(C)C
C1CCOC1.CC(=O)O.CC1=C(N)C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CO.COC1=CC=C(CN2N=CC3=C(C4=C(F)N=CC=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]
97,917
C1CCOC1.CC(=O)O.CO.CO.COC1=CC=C(CN2N=CC3=C([C-:1]4[C:2](NC5=C(C)C=CC6=C5N=CN=C6[NH2+]C5=CC=C(C#N)C=C5)([F:3])[N:4]=[CH:5][CH:6]=[CH:7]4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]|(1, 7);((7, 6), 5);((5, 4), 2);((2, 3), 3)
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C1CCOC1.CC(=O)O.CO.CO.COC1=CC=C(CN2N=CC3=C([C-]4C=CC=NC4(F)NC4=C(C)C=CC5=C4N=CN=C5[NH2+]C4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]
C1CCOC1.CC(=O)O.CO.CO.COC1=CC=C(CN2N=CC3=C(C4=CC=CN=C4NC4=C(C)C=CC5=C4N=CN=C5[NH2+]C4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[F-].[Li+]
COC1=CC=C(CN2N=CC3=C([C-:1]4[C:2](NC5=C(C)C=CC6=C5N=CN=C6[NH2+]C5=CC=C(C#N)C=C5)([F:3])[N:4]=[CH:5][CH:6]=[CH:7]4)N=CN=C32)C=C1|(1, 7);((7, 6), 5);((5, 4), 2);((2, 3), 3)
COC1=CC=C(CN2N=CC3=C([C-]4C=CC=NC4(F)NC4=C(C)C=CC5=C4N=CN=C5[NH2+]C4=CC=C(C#N)C=C4)N=CN=C32)C=C1
COC1=CC=C(CN2N=CC3=C(C4=CC=CN=C4NC4=C(C)C=CC5=C4N=CN=C5[NH2+]C4=CC=C(C#N)C=C4)N=CN=C32)C=C1.[F-]
C1CCOC1.CC(=O)O.CO.CO.COC1=CC=C(CN2N=CC3=C(C4=CC=CN=C4NC4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)N[Si](C)(C)C.N.[F-].[Li+]
COC1=CC=C(CN2N=CC3=C(C4=CC=CN=C4NC4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)N[Si](C)(C)C
C1CCOC1.CC(=O)O.CC1=C(N)C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CO.COC1=CC=C(CN2N=CC3=C(C4=C(F)N=CC=C4)N=CN=C32)C=C1.COC1=CC=C(CN2N=CC3=C([C-]4C=CC=NC4(F)NC4=C(C)C=CC5=C4N=CN=C5[NH2+]C4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]
97,917
C1CCOC1.CC(=O)O.CO.CO.COC1=CC=C(CN2N=CC3=C(C4=CC=C[N-:1][C:2]4(NC4=C(C)C=CC5=C4N=CN=C5[NH2+]C4=CC=C(C#N)C=C4)[F:3])N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]|(1, 2);((2, 3), 3)
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C1CCOC1.CC(=O)O.CO.CO.COC1=CC=C(CN2N=CC3=C(C4=CC=C[N-:1][C:2]4(NC4=C(C)C=CC5=C4N=CN=C5[NH2+]C4=CC=C(C#N)C=C4)[F:3])N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]|(1, 2);((2, 3), 3)
C1CCOC1.CC(=O)O.CO.CO.COC1=CC=C(CN2N=CC3=C(C4=CC=C[N-]C4(F)NC4=C(C)C=CC5=C4N=CN=C5[NH2+]C4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]
C1CCOC1.CC(=O)O.CO.CO.COC1=CC=C(CN2N=CC3=C(C4=CC=CN=C4NC4=C(C)C=CC5=C4N=CN=C5[NH2+]C4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[F-].[Li+]
COC1=CC=C(CN2N=CC3=C(C4=CC=C[N-:1][C:2]4(NC4=C(C)C=CC5=C4N=CN=C5[NH2+]C4=CC=C(C#N)C=C4)[F:3])N=CN=C32)C=C1|(1, 2);((2, 3), 3)
COC1=CC=C(CN2N=CC3=C(C4=CC=C[N-]C4(F)NC4=C(C)C=CC5=C4N=CN=C5[NH2+]C4=CC=C(C#N)C=C4)N=CN=C32)C=C1
COC1=CC=C(CN2N=CC3=C(C4=CC=CN=C4NC4=C(C)C=CC5=C4N=CN=C5[NH2+]C4=CC=C(C#N)C=C4)N=CN=C32)C=C1.[F-]
C1CCOC1.CC(=O)O.CO.CO.COC1=CC=C(CN2N=CC3=C(C4=CC=CN=C4NC4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)N[Si](C)(C)C.N.[F-].[Li+]
COC1=CC=C(CN2N=CC3=C(C4=CC=CN=C4NC4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)N[Si](C)(C)C
C1CCOC1.CC(=O)O.CC1=C(N)C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CO.COC1=CC=C(CN2N=CC3=C(C4=C(F)N=CC=C4)N=CN=C32)C=C1.COC1=CC=C(CN2N=CC3=C(C4=CC=C[N-]C4(F)NC4=C(C)C=CC5=C4N=CN=C5[NH2+]C4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[Li+]
97,917
C1CCOC1.CC(=O)O.CO.CO.COC1=CC=C(CN2N=CC3=C(C4=CC=CN=C4NC4=C(C)C=CC5=C4N=CN=C5[NH+:1](C4=CC=C(C#N)C=C4)[H:2])N=CN=C32)C=C1.C[Si](C)(C)[N-:3][Si](C)(C)C.N.[F-].[Li+]|(3, 2);((2, 1), 1)
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0
7
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C1CCOC1.CC(=O)O.CO.CO.COC1=CC=C(CN2N=CC3=C(C4=CC=CN=C4NC4=C(C)C=CC5=C4N=CN=C5[NH+:1](C4=CC=C(C#N)C=C4)[H:2])N=CN=C32)C=C1.C[Si](C)(C)[N-:3][Si](C)(C)C.N.[F-].[Li+]|(3, 2);((2, 1), 1)
C1CCOC1.CC(=O)O.CO.CO.COC1=CC=C(CN2N=CC3=C(C4=CC=CN=C4NC4=C(C)C=CC5=C4N=CN=C5[NH2+]C4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[F-].[Li+]
C1CCOC1.CC(=O)O.CO.CO.COC1=CC=C(CN2N=CC3=C(C4=CC=CN=C4NC4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)N[Si](C)(C)C.N.[F-].[Li+]
COC1=CC=C(CN2N=CC3=C(C4=CC=CN=C4NC4=C(C)C=CC5=C4N=CN=C5[NH+:1](C4=CC=C(C#N)C=C4)[H:2])N=CN=C32)C=C1.C[Si](C)(C)[N-:3][Si](C)(C)C|(3, 2);((2, 1), 1)
COC1=CC=C(CN2N=CC3=C(C4=CC=CN=C4NC4=C(C)C=CC5=C4N=CN=C5[NH2+]C4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C
COC1=CC=C(CN2N=CC3=C(C4=CC=CN=C4NC4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)N[Si](C)(C)C
C1CCOC1.CC(=O)O.CO.CO.COC1=CC=C(CN2N=CC3=C(C4=CC=CN=C4NC4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)N[Si](C)(C)C.N.[F-].[Li+]
COC1=CC=C(CN2N=CC3=C(C4=CC=CN=C4NC4=C(C)C=CC5=C4N=CN=C5NC4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)N[Si](C)(C)C
C1CCOC1.CC(=O)O.CC1=C(N)C2=C(C=C1)C(NC1=CC=C(C#N)C=C1)=NC=N2.CO.COC1=CC=C(CN2N=CC3=C(C4=C(F)N=CC=C4)N=CN=C32)C=C1.COC1=CC=C(CN2N=CC3=C(C4=CC=CN=C4NC4=C(C)C=CC5=C4N=CN=C5[NH2+]C4=CC=C(C#N)C=C4)N=CN=C32)C=C1.C[Si](C)(C)[N-][Si](C)(C)C.N.[F-].[Li+]
97,918
C1=CC=C(C[O:1][H:2])C=C1.C1CCOC1.CCOC(C)=O.N#CC1=CC=NC(Cl)=C1.O.[H-:3].[Na+]|(3, 2);((2, 1), 1)
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C1=CC=C(C[O:1][H:2])C=C1.C1CCOC1.CCOC(C)=O.N#CC1=CC=NC(Cl)=C1.O.[H-:3].[Na+]|(3, 2);((2, 1), 1)
C1CCOC1.CCOC(C)=O.N#CC1=CC=NC(Cl)=C1.O.OCC1=CC=CC=C1.[H-].[Na+]
C1CCOC1.CCOC(C)=O.N#CC1=CC=NC(Cl)=C1.O.[H][H].[Na+].[O-]CC1=CC=CC=C1
C1=CC=C(C[O:1][H:2])C=C1.[H-:3]|(3, 2);((2, 1), 1)
OCC1=CC=CC=C1.[H-]
[H][H].[O-]CC1=CC=CC=C1
C1CCOC1.CCOC(C)=O.N#CC1=CC=NC(OCC2=CC=CC=C2)=C1.O.[Cl-].[H][H].[Na+]
N#CC1=CC=NC(OCC2=CC=CC=C2)=C1.[Cl-]
C1CCOC1.CCOC(C)=O.N#CC1=CC=NC(Cl)=C1.O.OCC1=CC=CC=C1.[H-].[Na+]
97,918
C1=CC=C(C[O-:1])C=C1.C1CCOC1.CCOC(C)=O.N#CC1=CC=N[C:2](Cl)=[CH:3]1.O.[H][H].[Na+]|(1, 2);((2, 3), 3)
train
flower_new
train_100012
3
5
1
true
C1=CC=C(C[O-:1])C=C1.C1CCOC1.CCOC(C)=O.N#CC1=CC=N[C:2](Cl)=[CH:3]1.O.[H][H].[Na+]|(1, 2);((2, 3), 3)
C1CCOC1.CCOC(C)=O.N#CC1=CC=NC(Cl)=C1.O.[H][H].[Na+].[O-]CC1=CC=CC=C1
C1CCOC1.CCOC(C)=O.N#CC1=CC=NC(Cl)(OCC2=CC=CC=C2)[CH-]1.O.[H][H].[Na+]
C1=CC=C(C[O-:1])C=C1.N#CC1=CC=N[C:2](Cl)=[CH:3]1|(1, 2);((2, 3), 3)
N#CC1=CC=NC(Cl)=C1.[O-]CC1=CC=CC=C1
N#CC1=CC=NC(Cl)(OCC2=CC=CC=C2)[CH-]1
C1CCOC1.CCOC(C)=O.N#CC1=CC=NC(OCC2=CC=CC=C2)=C1.O.[Cl-].[H][H].[Na+]
N#CC1=CC=NC(OCC2=CC=CC=C2)=C1.[Cl-]
C1CCOC1.CCOC(C)=O.N#CC1=CC=NC(Cl)=C1.O.OCC1=CC=CC=C1.[H-].[H][H].[Na+].[O-]CC1=CC=CC=C1
97,918
C1=CC=C(C[O-:1])C=C1.C1CCOC1.CCOC(C)=O.N#C[C:2]1=[CH:3][CH:4]=[N:5][C:6](Cl)=[CH:7]1.O.[H][H].[Na+]|(1, 6);((6, 7), 2);((2, 3), 4);((4, 5), 5)
train
flower_new
train_100012
2
5
2
true
C1=CC=C(C[O-:1])C=C1.C1CCOC1.CCOC(C)=O.N#C[C:2]1=[CH:3][CH:4]=[N:5][C:6](Cl)=[CH:7]1.O.[H][H].[Na+]|(1, 6);((6, 7), 2);((2, 3), 4);((4, 5), 5)
C1CCOC1.CCOC(C)=O.N#CC1=CC=NC(Cl)=C1.O.[H][H].[Na+].[O-]CC1=CC=CC=C1
C1CCOC1.CCOC(C)=O.N#CC1=CC(Cl)(OCC2=CC=CC=C2)[N-]C=C1.O.[H][H].[Na+]
C1=CC=C(C[O-:1])C=C1.N#C[C:2]1=[CH:3][CH:4]=[N:5][C:6](Cl)=[CH:7]1|(1, 6);((6, 7), 2);((2, 3), 4);((4, 5), 5)
N#CC1=CC=NC(Cl)=C1.[O-]CC1=CC=CC=C1
N#CC1=CC(Cl)(OCC2=CC=CC=C2)[N-]C=C1
C1CCOC1.CCOC(C)=O.N#CC1=CC=NC(OCC2=CC=CC=C2)=C1.O.[Cl-].[H][H].[Na+]
N#CC1=CC=NC(OCC2=CC=CC=C2)=C1.[Cl-]
C1CCOC1.CCOC(C)=O.N#CC1=CC=NC(Cl)=C1.O.OCC1=CC=CC=C1.[H-].[H][H].[Na+].[O-]CC1=CC=CC=C1
97,918
C1CCOC1.CCOC(C)=O.N#CC1=CC=N[C:1](OCC2=CC=CC=C2)([Cl:2])[CH-:3]1.O.[H][H].[Na+]|(3, 1);((1, 2), 2)
train
flower_new
train_100012
1
5
3
true
C1CCOC1.CCOC(C)=O.N#CC1=CC=N[C:1](OCC2=CC=CC=C2)([Cl:2])[CH-:3]1.O.[H][H].[Na+]|(3, 1);((1, 2), 2)
C1CCOC1.CCOC(C)=O.N#CC1=CC=NC(Cl)(OCC2=CC=CC=C2)[CH-]1.O.[H][H].[Na+]
C1CCOC1.CCOC(C)=O.N#CC1=CC=NC(OCC2=CC=CC=C2)=C1.O.[Cl-].[H][H].[Na+]
N#CC1=CC=N[C:1](OCC2=CC=CC=C2)([Cl:2])[CH-:3]1|(3, 1);((1, 2), 2)
N#CC1=CC=NC(Cl)(OCC2=CC=CC=C2)[CH-]1
N#CC1=CC=NC(OCC2=CC=CC=C2)=C1.[Cl-]
C1CCOC1.CCOC(C)=O.N#CC1=CC=NC(OCC2=CC=CC=C2)=C1.O.[Cl-].[H][H].[Na+]
N#CC1=CC=NC(OCC2=CC=CC=C2)=C1.[Cl-]
C1CCOC1.CCOC(C)=O.N#CC1=CC=NC(Cl)(OCC2=CC=CC=C2)[CH-]1.N#CC1=CC=NC(Cl)=C1.O.OCC1=CC=CC=C1.[H-].[H][H].[Na+]
97,918
C1CCOC1.CCOC(C)=O.N#C[C:1]1=[CH:2][C:3](OCC2=CC=CC=C2)([Cl:4])[N-:5][CH:6]=[CH:7]1.O.[H][H].[Na+]|(5, 6);((6, 7), 1);((1, 2), 3);((3, 4), 4)
train
flower_new
train_100012
0
5
4
true
C1CCOC1.CCOC(C)=O.N#C[C:1]1=[CH:2][C:3](OCC2=CC=CC=C2)([Cl:4])[N-:5][CH:6]=[CH:7]1.O.[H][H].[Na+]|(5, 6);((6, 7), 1);((1, 2), 3);((3, 4), 4)
C1CCOC1.CCOC(C)=O.N#CC1=CC(Cl)(OCC2=CC=CC=C2)[N-]C=C1.O.[H][H].[Na+]
C1CCOC1.CCOC(C)=O.N#CC1=CC=NC(OCC2=CC=CC=C2)=C1.O.[Cl-].[H][H].[Na+]
N#C[C:1]1=[CH:2][C:3](OCC2=CC=CC=C2)([Cl:4])[N-:5][CH:6]=[CH:7]1|(5, 6);((6, 7), 1);((1, 2), 3);((3, 4), 4)
N#CC1=CC(Cl)(OCC2=CC=CC=C2)[N-]C=C1
N#CC1=CC=NC(OCC2=CC=CC=C2)=C1.[Cl-]
C1CCOC1.CCOC(C)=O.N#CC1=CC=NC(OCC2=CC=CC=C2)=C1.O.[Cl-].[H][H].[Na+]
N#CC1=CC=NC(OCC2=CC=CC=C2)=C1.[Cl-]
C1CCOC1.CCOC(C)=O.N#CC1=CC(Cl)(OCC2=CC=CC=C2)[N-]C=C1.N#CC1=CC=NC(Cl)=C1.O.OCC1=CC=CC=C1.[H-].[H][H].[Na+]
97,919
C1=CC=NC=C1.COC(=O)C1=CC([NH2:1])=CC=C1OC.C[S:2](=O)(Cl)=[O:3].Cl.ClCCl|(1, 2);((2, 3), 3)
train
flower_new
train_100013
2
3
0
true
C1=CC=NC=C1.COC(=O)C1=CC([NH2:1])=CC=C1OC.C[S:2](=O)(Cl)=[O:3].Cl.ClCCl|(1, 2);((2, 3), 3)
C1=CC=NC=C1.COC(=O)C1=CC(N)=CC=C1OC.CS(=O)(=O)Cl.Cl.ClCCl
C1=CC=NC=C1.COC(=O)C1=CC([NH2+]S(C)(=O)([O-])Cl)=CC=C1OC.Cl.ClCCl
COC(=O)C1=CC([NH2:1])=CC=C1OC.C[S:2](=O)(Cl)=[O:3]|(1, 2);((2, 3), 3)
COC(=O)C1=CC(N)=CC=C1OC.CS(=O)(=O)Cl
COC(=O)C1=CC([NH2+]S(C)(=O)([O-])Cl)=CC=C1OC
C1=CC=[NH+]C=C1.COC(=O)C1=CC(NS(C)(=O)=O)=CC=C1OC.Cl.ClCCl.[Cl-]
C1=CC=[NH+]C=C1.COC(=O)C1=CC(NS(C)(=O)=O)=CC=C1OC
C1=CC=NC=C1.COC(=O)C1=CC(N)=CC=C1OC.CS(=O)(=O)Cl.Cl.ClCCl
97,919
C1=CC=NC=C1.COC(=O)C1=CC([NH2+][S:1](C)(=O)([O-:2])[Cl:3])=CC=C1OC.Cl.ClCCl|(2, 1);((1, 3), 3)
train
flower_new
train_100013
1
3
1
true
C1=CC=NC=C1.COC(=O)C1=CC([NH2+][S:1](C)(=O)([O-:2])[Cl:3])=CC=C1OC.Cl.ClCCl|(2, 1);((1, 3), 3)
C1=CC=NC=C1.COC(=O)C1=CC([NH2+]S(C)(=O)([O-])Cl)=CC=C1OC.Cl.ClCCl
C1=CC=NC=C1.COC(=O)C1=CC([NH2+]S(C)(=O)=O)=CC=C1OC.Cl.ClCCl.[Cl-]
COC(=O)C1=CC([NH2+][S:1](C)(=O)([O-:2])[Cl:3])=CC=C1OC|(2, 1);((1, 3), 3)
COC(=O)C1=CC([NH2+]S(C)(=O)([O-])Cl)=CC=C1OC
COC(=O)C1=CC([NH2+]S(C)(=O)=O)=CC=C1OC.[Cl-]
C1=CC=[NH+]C=C1.COC(=O)C1=CC(NS(C)(=O)=O)=CC=C1OC.Cl.ClCCl.[Cl-]
C1=CC=[NH+]C=C1.COC(=O)C1=CC(NS(C)(=O)=O)=CC=C1OC
C1=CC=NC=C1.COC(=O)C1=CC(N)=CC=C1OC.COC(=O)C1=CC([NH2+]S(C)(=O)([O-])Cl)=CC=C1OC.CS(=O)(=O)Cl.Cl.ClCCl
97,919
C1=CC=[N:1]C=C1.COC(=O)C1=CC([NH+:2](S(C)(=O)=O)[H:3])=CC=C1OC.Cl.ClCCl.[Cl-]|(1, 3);((3, 2), 2)
train
flower_new
train_100013
0
3
2
true
C1=CC=[N:1]C=C1.COC(=O)C1=CC([NH+:2](S(C)(=O)=O)[H:3])=CC=C1OC.Cl.ClCCl.[Cl-]|(1, 3);((3, 2), 2)
C1=CC=NC=C1.COC(=O)C1=CC([NH2+]S(C)(=O)=O)=CC=C1OC.Cl.ClCCl.[Cl-]
C1=CC=[NH+]C=C1.COC(=O)C1=CC(NS(C)(=O)=O)=CC=C1OC.Cl.ClCCl.[Cl-]
C1=CC=[N:1]C=C1.COC(=O)C1=CC([NH+:2](S(C)(=O)=O)[H:3])=CC=C1OC|(1, 3);((3, 2), 2)
C1=CC=NC=C1.COC(=O)C1=CC([NH2+]S(C)(=O)=O)=CC=C1OC
C1=CC=[NH+]C=C1.COC(=O)C1=CC(NS(C)(=O)=O)=CC=C1OC
C1=CC=[NH+]C=C1.COC(=O)C1=CC(NS(C)(=O)=O)=CC=C1OC.Cl.ClCCl.[Cl-]
C1=CC=[NH+]C=C1.COC(=O)C1=CC(NS(C)(=O)=O)=CC=C1OC
C1=CC=NC=C1.COC(=O)C1=CC(N)=CC=C1OC.COC(=O)C1=CC([NH2+]S(C)(=O)=O)=CC=C1OC.CS(=O)(=O)Cl.Cl.ClCCl.[Cl-]
97,920
C#CCNC1=NC(S(=O)(=O)C(C)C)=CC([C:1](OC)=[O:2])=C1.C1CCOC1.[Li+].[OH-:3]|(3, 1);((1, 2), 2)
train
flower_new
train_100014
1
2
0
true
C#CCNC1=NC(S(=O)(=O)C(C)C)=CC([C:1](OC)=[O:2])=C1.C1CCOC1.[Li+].[OH-:3]|(3, 1);((1, 2), 2)
C#CCNC1=NC(S(=O)(=O)C(C)C)=CC(C(=O)OC)=C1.C1CCOC1.[Li+].[OH-]
C#CCNC1=NC(S(=O)(=O)C(C)C)=CC(C([O-])(O)OC)=C1.C1CCOC1.[Li+]
C#CCNC1=NC(S(=O)(=O)C(C)C)=CC([C:1](OC)=[O:2])=C1.[OH-:3]|(3, 1);((1, 2), 2)
C#CCNC1=NC(S(=O)(=O)C(C)C)=CC(C(=O)OC)=C1.[OH-]
C#CCNC1=NC(S(=O)(=O)C(C)C)=CC(C([O-])(O)OC)=C1
C#CCNC1=NC(S(=O)(=O)C(C)C)=CC(C(=O)O)=C1.C1CCOC1.C[O-].[Li+]
C#CCNC1=NC(S(=O)(=O)C(C)C)=CC(C(=O)O)=C1.C[O-]
C#CCNC1=NC(S(=O)(=O)C(C)C)=CC(C(=O)OC)=C1.C1CCOC1.[Li+].[OH-]
97,920
C#CCNC1=NC(S(=O)(=O)C(C)C)=CC([C:1](O)([O:2]C)[O-:3])=C1.C1CCOC1.[Li+]|(3, 1);((1, 2), 2)
train
flower_new
train_100014
0
2
1
true
C#CCNC1=NC(S(=O)(=O)C(C)C)=CC([C:1](O)([O:2]C)[O-:3])=C1.C1CCOC1.[Li+]|(3, 1);((1, 2), 2)
C#CCNC1=NC(S(=O)(=O)C(C)C)=CC(C([O-])(O)OC)=C1.C1CCOC1.[Li+]
C#CCNC1=NC(S(=O)(=O)C(C)C)=CC(C(=O)O)=C1.C1CCOC1.C[O-].[Li+]
C#CCNC1=NC(S(=O)(=O)C(C)C)=CC([C:1](O)([O:2]C)[O-:3])=C1|(3, 1);((1, 2), 2)
C#CCNC1=NC(S(=O)(=O)C(C)C)=CC(C([O-])(O)OC)=C1
C#CCNC1=NC(S(=O)(=O)C(C)C)=CC(C(=O)O)=C1.C[O-]
C#CCNC1=NC(S(=O)(=O)C(C)C)=CC(C(=O)O)=C1.C1CCOC1.C[O-].[Li+]
C#CCNC1=NC(S(=O)(=O)C(C)C)=CC(C(=O)O)=C1.C[O-]
C#CCNC1=NC(S(=O)(=O)C(C)C)=CC(C(=O)OC)=C1.C#CCNC1=NC(S(=O)(=O)C(C)C)=CC(C([O-])(O)OC)=C1.C1CCOC1.[Li+].[OH-]
97,921
C1CC2CC[NH:1]CCN2C1.CC1=CC(F)=CC=C1C1=C[C:2](Cl)=[N:3]C=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.CS(C)=O.O=C([O-])[O-].O=C([O-])[O-].[Cl-].[K+].[K+].[NH4+]|(1, 2);((2, 3), 3)
train
flower_new
train_100015
5
6
0
true
C1CC2CC[NH:1]CCN2C1.CC1=CC(F)=CC=C1C1=C[C:2](Cl)=[N:3]C=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.CS(C)=O.O=C([O-])[O-].O=C([O-])[O-].[Cl-].[K+].[K+].[NH4+]|(1, 2);((2, 3), 3)
C1CC2CCNCCN2C1.CC1=CC(F)=CC=C1C1=CC(Cl)=NC=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.CS(C)=O.O=C([O-])[O-].O=C([O-])[O-].[Cl-].[K+].[K+].[NH4+]
CC1=CC(F)=CC=C1C1=CC(Cl)([NH+]2CCC3CCCN3CC2)[N-]C=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.CS(C)=O.O=C([O-])[O-].O=C([O-])[O-].[Cl-].[K+].[K+].[NH4+]
C1CC2CC[NH:1]CCN2C1.CC1=CC(F)=CC=C1C1=C[C:2](Cl)=[N:3]C=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1|(1, 2);((2, 3), 3)
C1CC2CCNCCN2C1.CC1=CC(F)=CC=C1C1=CC(Cl)=NC=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1
CC1=CC(F)=CC=C1C1=CC(Cl)([NH+]2CCC3CCCN3CC2)[N-]C=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1
CC1=CC(F)=CC=C1C1=C(N(C)C(=O)C(C)(C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C=NC(Cl)(N2CCC3CCCN3CC2)[CH-]1.CS(C)=O.O=C([O-])O.O=C([O-])[O-].[Cl-].[K+].[K+].[NH4+]
CC1=CC(F)=CC=C1C1=C(N(C)C(=O)C(C)(C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C=NC(Cl)(N2CCC3CCCN3CC2)[CH-]1.O=C([O-])O
C1CC2CCNCCN2C1.CC1=CC(F)=CC=C1C1=CC(Cl)=NC=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.CS(C)=O.O=C([O-])[O-].[Cl-].[K+].[NH4+]
97,921
C1CC2CC[NH:1]CCN2C1.CC1=CC(F)=CC=C1[C:2]1=[CH:3][C:4](Cl)=[N:5][CH:6]=[C:7]1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.CS(C)=O.O=C([O-])[O-].O=C([O-])[O-].[Cl-].[K+].[K+].[NH4+]|(1, 4);((4, 5), 6);((6, 7), 2);((2, 3), 3)
train
flower_new
train_100015
4
6
1
true
C1CC2CC[NH:1]CCN2C1.CC1=CC(F)=CC=C1[C:2]1=[CH:3][C:4](Cl)=[N:5][CH:6]=[C:7]1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.CS(C)=O.O=C([O-])[O-].O=C([O-])[O-].[Cl-].[K+].[K+].[NH4+]|(1, 4);((4, 5), 6);((6, 7), 2);((2, 3), 3)
C1CC2CCNCCN2C1.CC1=CC(F)=CC=C1C1=CC(Cl)=NC=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.CS(C)=O.O=C([O-])[O-].O=C([O-])[O-].[Cl-].[K+].[K+].[NH4+]
CC1=CC(F)=CC=C1C1=C(N(C)C(=O)C(C)(C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C=NC(Cl)([NH+]2CCC3CCCN3CC2)[CH-]1.CS(C)=O.O=C([O-])[O-].O=C([O-])[O-].[Cl-].[K+].[K+].[NH4+]
C1CC2CC[NH:1]CCN2C1.CC1=CC(F)=CC=C1[C:2]1=[CH:3][C:4](Cl)=[N:5][CH:6]=[C:7]1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1|(1, 4);((4, 5), 6);((6, 7), 2);((2, 3), 3)
C1CC2CCNCCN2C1.CC1=CC(F)=CC=C1C1=CC(Cl)=NC=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1
CC1=CC(F)=CC=C1C1=C(N(C)C(=O)C(C)(C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C=NC(Cl)([NH+]2CCC3CCCN3CC2)[CH-]1
CC1=CC(F)=CC=C1C1=C(N(C)C(=O)C(C)(C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C=NC(Cl)(N2CCC3CCCN3CC2)[CH-]1.CS(C)=O.O=C([O-])O.O=C([O-])[O-].[Cl-].[K+].[K+].[NH4+]
CC1=CC(F)=CC=C1C1=C(N(C)C(=O)C(C)(C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C=NC(Cl)(N2CCC3CCCN3CC2)[CH-]1.O=C([O-])O
C1CC2CCNCCN2C1.CC1=CC(F)=CC=C1C1=CC(Cl)=NC=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.CS(C)=O.O=C([O-])[O-].[Cl-].[K+].[NH4+]
97,921
CC1=CC(F)=CC=C1C1=C[C:1](N2CCC3CCCN3CC2)([Cl:2])[N-:3]C=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.CS(C)=O.O=C([O-])O.O=C([O-])[O-].[Cl-].[K+].[K+].[NH4+]|(3, 1);((1, 2), 2)
train
flower_new
train_100015
3
6
2
true
CC1=CC(F)=CC=C1C1=C[C:1](N2CCC3CCCN3CC2)([Cl:2])[N-:3]C=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.CS(C)=O.O=C([O-])O.O=C([O-])[O-].[Cl-].[K+].[K+].[NH4+]|(3, 1);((1, 2), 2)
CC1=CC(F)=CC=C1C1=CC(Cl)(N2CCC3CCCN3CC2)[N-]C=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.CS(C)=O.O=C([O-])O.O=C([O-])[O-].[Cl-].[K+].[K+].[NH4+]
CC1=CC(F)=CC=C1C1=CC(N2CCC3CCCN3CC2)=NC=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.CS(C)=O.O=C([O-])O.O=C([O-])[O-].[Cl-].[Cl-].[K+].[K+].[NH4+]
CC1=CC(F)=CC=C1C1=C[C:1](N2CCC3CCCN3CC2)([Cl:2])[N-:3]C=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1|(3, 1);((1, 2), 2)
CC1=CC(F)=CC=C1C1=CC(Cl)(N2CCC3CCCN3CC2)[N-]C=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1
CC1=CC(F)=CC=C1C1=CC(N2CCC3CCCN3CC2)=NC=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.[Cl-]
CC1=CC(F)=CC=C1C1=C(N(C)C(=O)C(C)(C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C=NC(Cl)(N2CCC3CCCN3CC2)[CH-]1.CS(C)=O.O=C([O-])O.O=C([O-])[O-].[Cl-].[K+].[K+].[NH4+]
CC1=CC(F)=CC=C1C1=C(N(C)C(=O)C(C)(C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C=NC(Cl)(N2CCC3CCCN3CC2)[CH-]1.O=C([O-])O
C1CC2CCNCCN2C1.CC1=CC(F)=CC=C1C1=CC(Cl)(N2CCC3CCCN3CC2)[N-]C=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.CC1=CC(F)=CC=C1C1=CC(Cl)=NC=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.CS(C)=O.O=C([O-])O.O=C([O-])[O-].[Cl-].[K+].[NH4+]
97,921
CC1=CC(F)=CC=C1[C:1]1=[C:2](N(C)C(=O)C(C)(C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)[CH:3]=[N:4][C:5](N2CCC3CCCN3CC2)([Cl:6])[CH-:7]1.CS(C)=O.O=C([O-])O.O=C([O-])[O-].[Cl-].[K+].[K+].[NH4+]|(7, 1);((1, 2), 3);((3, 4), 5);((5, 6), 6)
train
flower_new
train_100015
2
6
3
true
CC1=CC(F)=CC=C1[C:1]1=[C:2](N(C)C(=O)C(C)(C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)[CH:3]=[N:4][C:5](N2CCC3CCCN3CC2)([Cl:6])[CH-:7]1.CS(C)=O.O=C([O-])O.O=C([O-])[O-].[Cl-].[K+].[K+].[NH4+]|(7, 1);((1, 2), 3);((3, 4), 5);((5, 6), 6)
CC1=CC(F)=CC=C1C1=C(N(C)C(=O)C(C)(C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C=NC(Cl)(N2CCC3CCCN3CC2)[CH-]1.CS(C)=O.O=C([O-])O.O=C([O-])[O-].[Cl-].[K+].[K+].[NH4+]
CC1=CC(F)=CC=C1C1=CC(N2CCC3CCCN3CC2)=NC=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.CS(C)=O.O=C([O-])O.O=C([O-])[O-].[Cl-].[Cl-].[K+].[K+].[NH4+]
CC1=CC(F)=CC=C1[C:1]1=[C:2](N(C)C(=O)C(C)(C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)[CH:3]=[N:4][C:5](N2CCC3CCCN3CC2)([Cl:6])[CH-:7]1|(7, 1);((1, 2), 3);((3, 4), 5);((5, 6), 6)
CC1=CC(F)=CC=C1C1=C(N(C)C(=O)C(C)(C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C=NC(Cl)(N2CCC3CCCN3CC2)[CH-]1
CC1=CC(F)=CC=C1C1=CC(N2CCC3CCCN3CC2)=NC=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.[Cl-]
CC1=CC(F)=CC=C1C1=C(N(C)C(=O)C(C)(C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C=NC(Cl)(N2CCC3CCCN3CC2)[CH-]1.CS(C)=O.O=C([O-])O.O=C([O-])[O-].[Cl-].[K+].[K+].[NH4+]
CC1=CC(F)=CC=C1C1=C(N(C)C(=O)C(C)(C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C=NC(Cl)(N2CCC3CCCN3CC2)[CH-]1.O=C([O-])O
C1CC2CCNCCN2C1.CC1=CC(F)=CC=C1C1=C(N(C)C(=O)C(C)(C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C=NC(Cl)(N2CCC3CCCN3CC2)[CH-]1.CC1=CC(F)=CC=C1C1=CC(Cl)=NC=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.CS(C)=O.O=C([O-])O.O=C([O-])[O-].[Cl-].[K+].[NH4+]
97,921
CC1=CC(F)=CC=C1C1=CC(Cl)([N+:1]2([H:2])CCC3CCCN3CC2)[N-]C=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.CS(C)=O.O=C([O-])[O-:3].O=C([O-])[O-].[Cl-].[K+].[K+].[NH4+]|(3, 2);((2, 1), 1)
train
flower_new
train_100015
1
6
4
true
CC1=CC(F)=CC=C1C1=CC(Cl)([N+:1]2([H:2])CCC3CCCN3CC2)[N-]C=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.CS(C)=O.O=C([O-])[O-:3].O=C([O-])[O-].[Cl-].[K+].[K+].[NH4+]|(3, 2);((2, 1), 1)
CC1=CC(F)=CC=C1C1=CC(Cl)([NH+]2CCC3CCCN3CC2)[N-]C=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.CS(C)=O.O=C([O-])[O-].O=C([O-])[O-].[Cl-].[K+].[K+].[NH4+]
CC1=CC(F)=CC=C1C1=CC(Cl)(N2CCC3CCCN3CC2)[N-]C=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.CS(C)=O.O=C([O-])O.O=C([O-])[O-].[Cl-].[K+].[K+].[NH4+]
CC1=CC(F)=CC=C1C1=CC(Cl)([N+:1]2([H:2])CCC3CCCN3CC2)[N-]C=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.O=C([O-])[O-:3]|(3, 2);((2, 1), 1)
CC1=CC(F)=CC=C1C1=CC(Cl)([NH+]2CCC3CCCN3CC2)[N-]C=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.O=C([O-])[O-]
CC1=CC(F)=CC=C1C1=CC(Cl)(N2CCC3CCCN3CC2)[N-]C=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.O=C([O-])O
CC1=CC(F)=CC=C1C1=C(N(C)C(=O)C(C)(C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C=NC(Cl)(N2CCC3CCCN3CC2)[CH-]1.CS(C)=O.O=C([O-])O.O=C([O-])[O-].[Cl-].[K+].[K+].[NH4+]
CC1=CC(F)=CC=C1C1=C(N(C)C(=O)C(C)(C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C=NC(Cl)(N2CCC3CCCN3CC2)[CH-]1.O=C([O-])O
C1CC2CCNCCN2C1.CC1=CC(F)=CC=C1C1=CC(Cl)([NH+]2CCC3CCCN3CC2)[N-]C=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.CC1=CC(F)=CC=C1C1=CC(Cl)=NC=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.CS(C)=O.O=C([O-])[O-].[Cl-].[K+].[NH4+]
97,921
CC1=CC(F)=CC=C1C1=C(N(C)C(=O)C(C)(C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C=NC(Cl)([N+:1]2([H:2])CCC3CCCN3CC2)[CH-]1.CS(C)=O.O=C([O-])[O-:3].O=C([O-])[O-].[Cl-].[K+].[K+].[NH4+]|(3, 2);((2, 1), 1)
train
flower_new
train_100015
0
6
5
true
CC1=CC(F)=CC=C1C1=C(N(C)C(=O)C(C)(C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C=NC(Cl)([N+:1]2([H:2])CCC3CCCN3CC2)[CH-]1.CS(C)=O.O=C([O-])[O-:3].O=C([O-])[O-].[Cl-].[K+].[K+].[NH4+]|(3, 2);((2, 1), 1)
CC1=CC(F)=CC=C1C1=C(N(C)C(=O)C(C)(C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C=NC(Cl)([NH+]2CCC3CCCN3CC2)[CH-]1.CS(C)=O.O=C([O-])[O-].O=C([O-])[O-].[Cl-].[K+].[K+].[NH4+]
CC1=CC(F)=CC=C1C1=C(N(C)C(=O)C(C)(C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C=NC(Cl)(N2CCC3CCCN3CC2)[CH-]1.CS(C)=O.O=C([O-])O.O=C([O-])[O-].[Cl-].[K+].[K+].[NH4+]
CC1=CC(F)=CC=C1C1=C(N(C)C(=O)C(C)(C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C=NC(Cl)([N+:1]2([H:2])CCC3CCCN3CC2)[CH-]1.O=C([O-])[O-:3]|(3, 2);((2, 1), 1)
CC1=CC(F)=CC=C1C1=C(N(C)C(=O)C(C)(C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C=NC(Cl)([NH+]2CCC3CCCN3CC2)[CH-]1.O=C([O-])[O-]
CC1=CC(F)=CC=C1C1=C(N(C)C(=O)C(C)(C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C=NC(Cl)(N2CCC3CCCN3CC2)[CH-]1.O=C([O-])O
CC1=CC(F)=CC=C1C1=C(N(C)C(=O)C(C)(C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C=NC(Cl)(N2CCC3CCCN3CC2)[CH-]1.CS(C)=O.O=C([O-])O.O=C([O-])[O-].[Cl-].[K+].[K+].[NH4+]
CC1=CC(F)=CC=C1C1=C(N(C)C(=O)C(C)(C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C=NC(Cl)(N2CCC3CCCN3CC2)[CH-]1.O=C([O-])O
C1CC2CCNCCN2C1.CC1=CC(F)=CC=C1C1=C(N(C)C(=O)C(C)(C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C=NC(Cl)([NH+]2CCC3CCCN3CC2)[CH-]1.CC1=CC(F)=CC=C1C1=CC(Cl)=NC=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.CS(C)=O.O=C([O-])[O-].[Cl-].[K+].[NH4+]
97,922
C1=CC=C([CH2:1][Br:2])C=C1.CC(C)=O.CC1=CC(Br)=CC([OH:3])=C1.Cl.O=C([O-])[O-].[K+].[K+]|(3, 1);((1, 2), 2)
train
flower_new
train_100016
1
2
0
true
C1=CC=C([CH2:1][Br:2])C=C1.CC(C)=O.CC1=CC(Br)=CC([OH:3])=C1.Cl.O=C([O-])[O-].[K+].[K+]|(3, 1);((1, 2), 2)
BrCC1=CC=CC=C1.CC(C)=O.CC1=CC(Br)=CC(O)=C1.Cl.O=C([O-])[O-].[K+].[K+]
CC(C)=O.CC1=CC(Br)=CC([OH+]CC2=CC=CC=C2)=C1.Cl.O=C([O-])[O-].[Br-].[K+].[K+]
C1=CC=C([CH2:1][Br:2])C=C1.CC1=CC(Br)=CC([OH:3])=C1|(3, 1);((1, 2), 2)
BrCC1=CC=CC=C1.CC1=CC(Br)=CC(O)=C1
CC1=CC(Br)=CC([OH+]CC2=CC=CC=C2)=C1.[Br-]
CC(C)=O.CC1=CC(Br)=CC(OCC2=CC=CC=C2)=C1.Cl.O=C([O-])O.[Br-].[K+].[K+]
CC1=CC(Br)=CC(OCC2=CC=CC=C2)=C1.O=C([O-])O
BrCC1=CC=CC=C1.CC(C)=O.CC1=CC(Br)=CC(O)=C1.Cl.O=C([O-])[O-].[K+]
97,922
CC(C)=O.CC1=CC(Br)=CC([O+:1](CC2=CC=CC=C2)[H:2])=C1.Cl.O=C([O-])[O-:3].[Br-].[K+].[K+]|(3, 2);((2, 1), 1)
train
flower_new
train_100016
0
2
1
true
CC(C)=O.CC1=CC(Br)=CC([O+:1](CC2=CC=CC=C2)[H:2])=C1.Cl.O=C([O-])[O-:3].[Br-].[K+].[K+]|(3, 2);((2, 1), 1)
CC(C)=O.CC1=CC(Br)=CC([OH+]CC2=CC=CC=C2)=C1.Cl.O=C([O-])[O-].[Br-].[K+].[K+]
CC(C)=O.CC1=CC(Br)=CC(OCC2=CC=CC=C2)=C1.Cl.O=C([O-])O.[Br-].[K+].[K+]
CC1=CC(Br)=CC([O+:1](CC2=CC=CC=C2)[H:2])=C1.O=C([O-])[O-:3]|(3, 2);((2, 1), 1)
CC1=CC(Br)=CC([OH+]CC2=CC=CC=C2)=C1.O=C([O-])[O-]
CC1=CC(Br)=CC(OCC2=CC=CC=C2)=C1.O=C([O-])O
CC(C)=O.CC1=CC(Br)=CC(OCC2=CC=CC=C2)=C1.Cl.O=C([O-])O.[Br-].[K+].[K+]
CC1=CC(Br)=CC(OCC2=CC=CC=C2)=C1.O=C([O-])O
BrCC1=CC=CC=C1.CC(C)=O.CC1=CC(Br)=CC(O)=C1.CC1=CC(Br)=CC([OH+]CC2=CC=CC=C2)=C1.Cl.O=C([O-])[O-].[Br-].[K+]
97,923
C1=CC=C([C:1](CN2C=NC=N2)=[O:2])C=C1.CO.Cl.N.[BH3-:3][H:4].[Cl-].[NH4+].[Na+]|((3, 4), 1);((1, 2), 2)
train
flower_new
train_100017
2
3
0
true
C1=CC=C([C:1](CN2C=NC=N2)=[O:2])C=C1.CO.Cl.N.[BH3-:3][H:4].[Cl-].[NH4+].[Na+]|((3, 4), 1);((1, 2), 2)
CO.Cl.N.O=C(CN1C=NC=N1)C1=CC=CC=C1.[BH4-].[Cl-].[NH4+].[Na+]
B.CO.Cl.N.[Cl-].[NH4+].[Na+].[O-]C(CN1C=NC=N1)C1=CC=CC=C1
C1=CC=C([C:1](CN2C=NC=N2)=[O:2])C=C1.[BH3-:3][H:4]|((3, 4), 1);((1, 2), 2)
O=C(CN1C=NC=N1)C1=CC=CC=C1.[BH4-]
B.[O-]C(CN1C=NC=N1)C1=CC=CC=C1
B.C[O-].Cl.N.OC(CN1C=NC=N1)C1=CC=CC=C1.[Cl-].[NH4+].[Na+]
C[O-].OC(CN1C=NC=N1)C1=CC=CC=C1
CO.Cl.N.O=C(CN1C=NC=N1)C1=CC=CC=C1.[BH4-].[Cl-].[NH4+].[Na+]
97,923
B.C1=CC=C(C(CN2C=NC=N2)[O-:1])C=C1.CO.N.[Cl-].[Cl:2][H:3].[NH4+].[Na+]|(1, 3);((3, 2), 2)
train
flower_new
train_100017
1
3
1
true
B.C1=CC=C(C(CN2C=NC=N2)[O-:1])C=C1.CO.N.[Cl-].[Cl:2][H:3].[NH4+].[Na+]|(1, 3);((3, 2), 2)
B.CO.Cl.N.[Cl-].[NH4+].[Na+].[O-]C(CN1C=NC=N1)C1=CC=CC=C1
B.CO.N.OC(CN1C=NC=N1)C1=CC=CC=C1.[Cl-].[Cl-].[NH4+].[Na+]
C1=CC=C(C(CN2C=NC=N2)[O-:1])C=C1.[Cl:2][H:3]|(1, 3);((3, 2), 2)
Cl.[O-]C(CN1C=NC=N1)C1=CC=CC=C1
OC(CN1C=NC=N1)C1=CC=CC=C1.[Cl-]
B.C[O-].Cl.N.OC(CN1C=NC=N1)C1=CC=CC=C1.[Cl-].[NH4+].[Na+]
C[O-].OC(CN1C=NC=N1)C1=CC=CC=C1
B.CO.Cl.N.O=C(CN1C=NC=N1)C1=CC=CC=C1.[BH4-].[Cl-].[NH4+].[Na+].[O-]C(CN1C=NC=N1)C1=CC=CC=C1
97,923
B.C1=CC=C(C(CN2C=NC=N2)[O-:1])C=C1.C[O:2][H:3].Cl.N.[Cl-].[NH4+].[Na+]|(1, 3);((3, 2), 2)
train
flower_new
train_100017
0
3
2
true
B.C1=CC=C(C(CN2C=NC=N2)[O-:1])C=C1.C[O:2][H:3].Cl.N.[Cl-].[NH4+].[Na+]|(1, 3);((3, 2), 2)
B.CO.Cl.N.[Cl-].[NH4+].[Na+].[O-]C(CN1C=NC=N1)C1=CC=CC=C1
B.C[O-].Cl.N.OC(CN1C=NC=N1)C1=CC=CC=C1.[Cl-].[NH4+].[Na+]
C1=CC=C(C(CN2C=NC=N2)[O-:1])C=C1.C[O:2][H:3]|(1, 3);((3, 2), 2)
CO.[O-]C(CN1C=NC=N1)C1=CC=CC=C1
C[O-].OC(CN1C=NC=N1)C1=CC=CC=C1
B.C[O-].Cl.N.OC(CN1C=NC=N1)C1=CC=CC=C1.[Cl-].[NH4+].[Na+]
C[O-].OC(CN1C=NC=N1)C1=CC=CC=C1
B.CO.Cl.N.O=C(CN1C=NC=N1)C1=CC=CC=C1.[BH4-].[Cl-].[NH4+].[Na+].[O-]C(CN1C=NC=N1)C1=CC=CC=C1
97,924
CN(C)C1=CC=NC=C1.ClC(Cl)Cl.ClC1=CC=C(C2=CNC(C3=CC=C(N4CC[NH:1]CC4)N=C3)=N2)C=C1Cl.ClCCl.Cl[C:2](C1=CC=CO1)=[O:3]|(1, 2);((2, 3), 3)
train
flower_new
train_100018
2
3
0
true
CN(C)C1=CC=NC=C1.ClC(Cl)Cl.ClC1=CC=C(C2=CNC(C3=CC=C(N4CC[NH:1]CC4)N=C3)=N2)C=C1Cl.ClCCl.Cl[C:2](C1=CC=CO1)=[O:3]|(1, 2);((2, 3), 3)
CN(C)C1=CC=NC=C1.ClC(Cl)Cl.ClC1=CC=C(C2=CNC(C3=CC=C(N4CCNCC4)N=C3)=N2)C=C1Cl.ClCCl.O=C(Cl)C1=CC=CO1
CN(C)C1=CC=NC=C1.ClC(Cl)Cl.ClCCl.[O-]C(Cl)(C1=CC=CO1)[NH+]1CCN(C2=CC=C(C3=NC(C4=CC=C(Cl)C(Cl)=C4)=CN3)C=N2)CC1
ClC1=CC=C(C2=CNC(C3=CC=C(N4CC[NH:1]CC4)N=C3)=N2)C=C1Cl.Cl[C:2](C1=CC=CO1)=[O:3]|(1, 2);((2, 3), 3)
ClC1=CC=C(C2=CNC(C3=CC=C(N4CCNCC4)N=C3)=N2)C=C1Cl.O=C(Cl)C1=CC=CO1
[O-]C(Cl)(C1=CC=CO1)[NH+]1CCN(C2=CC=C(C3=NC(C4=CC=C(Cl)C(Cl)=C4)=CN3)C=N2)CC1
CN(C)C1=CC=[NH+]C=C1.ClC(Cl)Cl.ClCCl.O=C(C1=CC=CO1)N1CCN(C2=CC=C(C3=NC(C4=CC=C(Cl)C(Cl)=C4)=CN3)C=N2)CC1.[Cl-]
CN(C)C1=CC=[NH+]C=C1.O=C(C1=CC=CO1)N1CCN(C2=CC=C(C3=NC(C4=CC=C(Cl)C(Cl)=C4)=CN3)C=N2)CC1
CN(C)C1=CC=NC=C1.ClC(Cl)Cl.ClC1=CC=C(C2=CNC(C3=CC=C(N4CCNCC4)N=C3)=N2)C=C1Cl.ClCCl.O=C(Cl)C1=CC=CO1
97,924
CN(C)C1=CC=NC=C1.ClC(Cl)Cl.ClC1=CC=C(C2=CNC(C3=CC=C(N4CC[NH+]([C:1](C5=CC=CO5)([O-:2])[Cl:3])CC4)N=C3)=N2)C=C1Cl.ClCCl|(2, 1);((1, 3), 3)
train
flower_new
train_100018
1
3
1
true
CN(C)C1=CC=NC=C1.ClC(Cl)Cl.ClC1=CC=C(C2=CNC(C3=CC=C(N4CC[NH+]([C:1](C5=CC=CO5)([O-:2])[Cl:3])CC4)N=C3)=N2)C=C1Cl.ClCCl|(2, 1);((1, 3), 3)
CN(C)C1=CC=NC=C1.ClC(Cl)Cl.ClCCl.[O-]C(Cl)(C1=CC=CO1)[NH+]1CCN(C2=CC=C(C3=NC(C4=CC=C(Cl)C(Cl)=C4)=CN3)C=N2)CC1
CN(C)C1=CC=NC=C1.ClC(Cl)Cl.ClCCl.O=C(C1=CC=CO1)[NH+]1CCN(C2=CC=C(C3=NC(C4=CC=C(Cl)C(Cl)=C4)=CN3)C=N2)CC1.[Cl-]
ClC1=CC=C(C2=CNC(C3=CC=C(N4CC[NH+]([C:1](C5=CC=CO5)([O-:2])[Cl:3])CC4)N=C3)=N2)C=C1Cl|(2, 1);((1, 3), 3)
[O-]C(Cl)(C1=CC=CO1)[NH+]1CCN(C2=CC=C(C3=NC(C4=CC=C(Cl)C(Cl)=C4)=CN3)C=N2)CC1
O=C(C1=CC=CO1)[NH+]1CCN(C2=CC=C(C3=NC(C4=CC=C(Cl)C(Cl)=C4)=CN3)C=N2)CC1.[Cl-]
CN(C)C1=CC=[NH+]C=C1.ClC(Cl)Cl.ClCCl.O=C(C1=CC=CO1)N1CCN(C2=CC=C(C3=NC(C4=CC=C(Cl)C(Cl)=C4)=CN3)C=N2)CC1.[Cl-]
CN(C)C1=CC=[NH+]C=C1.O=C(C1=CC=CO1)N1CCN(C2=CC=C(C3=NC(C4=CC=C(Cl)C(Cl)=C4)=CN3)C=N2)CC1
CN(C)C1=CC=NC=C1.ClC(Cl)Cl.ClC1=CC=C(C2=CNC(C3=CC=C(N4CCNCC4)N=C3)=N2)C=C1Cl.ClCCl.O=C(Cl)C1=CC=CO1.[O-]C(Cl)(C1=CC=CO1)[NH+]1CCN(C2=CC=C(C3=NC(C4=CC=C(Cl)C(Cl)=C4)=CN3)C=N2)CC1
97,924
CN(C)C1=CC=[N:1]C=C1.ClC(Cl)Cl.ClCCl.O=C(C1=CC=CO1)[N+:2]1([H:3])CCN(C2=CC=C(C3=NC(C4=CC=C(Cl)C(Cl)=C4)=CN3)C=N2)CC1.[Cl-]|(1, 3);((3, 2), 2)
train
flower_new
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0
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true
CN(C)C1=CC=[N:1]C=C1.ClC(Cl)Cl.ClCCl.O=C(C1=CC=CO1)[N+:2]1([H:3])CCN(C2=CC=C(C3=NC(C4=CC=C(Cl)C(Cl)=C4)=CN3)C=N2)CC1.[Cl-]|(1, 3);((3, 2), 2)
CN(C)C1=CC=NC=C1.ClC(Cl)Cl.ClCCl.O=C(C1=CC=CO1)[NH+]1CCN(C2=CC=C(C3=NC(C4=CC=C(Cl)C(Cl)=C4)=CN3)C=N2)CC1.[Cl-]
CN(C)C1=CC=[NH+]C=C1.ClC(Cl)Cl.ClCCl.O=C(C1=CC=CO1)N1CCN(C2=CC=C(C3=NC(C4=CC=C(Cl)C(Cl)=C4)=CN3)C=N2)CC1.[Cl-]
CN(C)C1=CC=[N:1]C=C1.O=C(C1=CC=CO1)[N+:2]1([H:3])CCN(C2=CC=C(C3=NC(C4=CC=C(Cl)C(Cl)=C4)=CN3)C=N2)CC1|(1, 3);((3, 2), 2)
CN(C)C1=CC=NC=C1.O=C(C1=CC=CO1)[NH+]1CCN(C2=CC=C(C3=NC(C4=CC=C(Cl)C(Cl)=C4)=CN3)C=N2)CC1
CN(C)C1=CC=[NH+]C=C1.O=C(C1=CC=CO1)N1CCN(C2=CC=C(C3=NC(C4=CC=C(Cl)C(Cl)=C4)=CN3)C=N2)CC1
CN(C)C1=CC=[NH+]C=C1.ClC(Cl)Cl.ClCCl.O=C(C1=CC=CO1)N1CCN(C2=CC=C(C3=NC(C4=CC=C(Cl)C(Cl)=C4)=CN3)C=N2)CC1.[Cl-]
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CN(C)C1=CC=NC=C1.ClC(Cl)Cl.ClC1=CC=C(C2=CNC(C3=CC=C(N4CCNCC4)N=C3)=N2)C=C1Cl.ClCCl.O=C(C1=CC=CO1)[NH+]1CCN(C2=CC=C(C3=NC(C4=CC=C(Cl)C(Cl)=C4)=CN3)C=N2)CC1.O=C(Cl)C1=CC=CO1.[Cl-]
97,925
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train
flower_new
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true
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COC(=O)C1=CC(CN2CCN(C(=O)OC(C)(C)C)CC2)=CC=C1.ClCCl.O=C(O)C(F)(F)F
COC(=O)C1=CC(CN2CCN(C(=[OH+])OC(C)(C)C)CC2)=CC=C1.ClCCl.O=C([O-])C(F)(F)F
COC(=O)C1=CC(CN2CCN(C(OC(C)(C)C)=[O:1])CC2)=CC=C1.O=C(C(F)(F)F)[O:2][H:3]|(1, 3);((3, 2), 2)
COC(=O)C1=CC(CN2CCN(C(=O)OC(C)(C)C)CC2)=CC=C1.O=C(O)C(F)(F)F
COC(=O)C1=CC(CN2CCN(C(=[OH+])OC(C)(C)C)CC2)=CC=C1.O=C([O-])C(F)(F)F
COC(=O)C1=CC(CN2CCNCC2)=CC=C1.C[C+](C)C.ClCCl.O=C([O-])C(F)(F)F.O=C=O
COC(=O)C1=CC(CN2CCNCC2)=CC=C1.O=C([O-])C(F)(F)F
COC(=O)C1=CC(CN2CCN(C(=O)OC(C)(C)C)CC2)=CC=C1.ClCCl.O=C(O)C(F)(F)F
97,925
COC(=O)C1=CC(CN2CCN([C:1]([O:2][C:3](C)(C)C)=[OH+:4])CC2)=CC=C1.ClCCl.O=C([O-])C(F)(F)F|((3, 2), 1);((1, 4), 4)
train
flower_new
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COC(=O)C1=CC(CN2CCN(C(=[OH+])OC(C)(C)C)CC2)=CC=C1.ClCCl.O=C([O-])C(F)(F)F
COC(=O)C1=CC(CN2CCN(C(=O)O)CC2)=CC=C1.C[C+](C)C.ClCCl.O=C([O-])C(F)(F)F
COC(=O)C1=CC(CN2CCN([C:1]([O:2][C:3](C)(C)C)=[OH+:4])CC2)=CC=C1|((3, 2), 1);((1, 4), 4)
COC(=O)C1=CC(CN2CCN(C(=[OH+])OC(C)(C)C)CC2)=CC=C1
COC(=O)C1=CC(CN2CCN(C(=O)O)CC2)=CC=C1.C[C+](C)C
COC(=O)C1=CC(CN2CCNCC2)=CC=C1.C[C+](C)C.ClCCl.O=C([O-])C(F)(F)F.O=C=O
COC(=O)C1=CC(CN2CCNCC2)=CC=C1.O=C([O-])C(F)(F)F
COC(=O)C1=CC(CN2CCN(C(=O)OC(C)(C)C)CC2)=CC=C1.COC(=O)C1=CC(CN2CCN(C(=[OH+])OC(C)(C)C)CC2)=CC=C1.ClCCl.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
97,925
COC(=O)C1=CC(CN2CCNCC2)=CC=C1.C[C+:1](C)[CH2:2][H:3].ClCCl.O=C(C(F)(F)F)[O-:4].O=C=O|(4, 3);((3, 2), 1)
train
flower_new
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COC(=O)C1=CC(CN2CCNCC2)=CC=C1.C[C+:1](C)[CH2:2][H:3].ClCCl.O=C(C(F)(F)F)[O-:4].O=C=O|(4, 3);((3, 2), 1)
COC(=O)C1=CC(CN2CCNCC2)=CC=C1.C[C+](C)C.ClCCl.O=C([O-])C(F)(F)F.O=C=O
C=C(C)C.COC(=O)C1=CC(CN2CCNCC2)=CC=C1.ClCCl.O=C(O)C(F)(F)F.O=C=O
C[C+:1](C)[CH2:2][H:3].O=C(C(F)(F)F)[O-:4]|(4, 3);((3, 2), 1)
C[C+](C)C.O=C([O-])C(F)(F)F
C=C(C)C.O=C(O)C(F)(F)F
COC(=O)C1=CC(CN2CCNCC2)=CC=C1.C[C+](C)C.ClCCl.O=C([O-])C(F)(F)F.O=C=O
COC(=O)C1=CC(CN2CCNCC2)=CC=C1.O=C([O-])C(F)(F)F
COC(=O)C1=CC(CN2CCN(C(=O)OC(C)(C)C)CC2)=CC=C1.COC(=O)C1=CC(CN2CCNCC2)=CC=C1.C[C+](C)C.ClCCl.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.O=C=O
97,925
COC(=O)C1=CC(CN2CCN(C(=O)[O:1][H:2])CC2)=CC=C1.C[C+](C)C.ClCCl.O=C(C(F)(F)F)[O-:3]|(3, 2);((2, 1), 1)
train
flower_new
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COC(=O)C1=CC(CN2CCN(C(=O)[O:1][H:2])CC2)=CC=C1.C[C+](C)C.ClCCl.O=C(C(F)(F)F)[O-:3]|(3, 2);((2, 1), 1)
COC(=O)C1=CC(CN2CCN(C(=O)O)CC2)=CC=C1.C[C+](C)C.ClCCl.O=C([O-])C(F)(F)F
COC(=O)C1=CC(CN2CCN(C(=O)[O-])CC2)=CC=C1.C[C+](C)C.ClCCl.O=C(O)C(F)(F)F
COC(=O)C1=CC(CN2CCN(C(=O)[O:1][H:2])CC2)=CC=C1.O=C(C(F)(F)F)[O-:3]|(3, 2);((2, 1), 1)
COC(=O)C1=CC(CN2CCN(C(=O)O)CC2)=CC=C1.O=C([O-])C(F)(F)F
COC(=O)C1=CC(CN2CCN(C(=O)[O-])CC2)=CC=C1.O=C(O)C(F)(F)F
COC(=O)C1=CC(CN2CCNCC2)=CC=C1.C[C+](C)C.ClCCl.O=C([O-])C(F)(F)F.O=C=O
COC(=O)C1=CC(CN2CCNCC2)=CC=C1.O=C([O-])C(F)(F)F
COC(=O)C1=CC(CN2CCN(C(=O)O)CC2)=CC=C1.COC(=O)C1=CC(CN2CCN(C(=O)OC(C)(C)C)CC2)=CC=C1.C[C+](C)C.ClCCl.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
97,925
COC(=O)C1=CC(CN2CC[N:1]([C:2](=O)[O-:3])CC2)=CC=C1.C[C+](C)C.ClCCl.O=C(O)C(F)(F)F|(3, 2);((2, 1), 1)
train
flower_new
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COC(=O)C1=CC(CN2CC[N-]CC2)=CC=C1.C[C+](C)C.ClCCl.O=C(O)C(F)(F)F.O=C=O
COC(=O)C1=CC(CN2CC[N:1]([C:2](=O)[O-:3])CC2)=CC=C1|(3, 2);((2, 1), 1)
COC(=O)C1=CC(CN2CCN(C(=O)[O-])CC2)=CC=C1
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COC(=O)C1=CC(CN2CCNCC2)=CC=C1.C[C+](C)C.ClCCl.O=C([O-])C(F)(F)F.O=C=O
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COC(=O)C1=CC(CN2CCN(C(=O)OC(C)(C)C)CC2)=CC=C1.COC(=O)C1=CC(CN2CCN(C(=O)[O-])CC2)=CC=C1.C[C+](C)C.ClCCl.O=C(O)C(F)(F)F
97,925
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train
flower_new
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COC(=O)C1=CC(CN2CC[N-]CC2)=CC=C1.C[C+](C)C.ClCCl.O=C(O)C(F)(F)F.O=C=O
COC(=O)C1=CC(CN2CCNCC2)=CC=C1.C[C+](C)C.ClCCl.O=C([O-])C(F)(F)F.O=C=O
COC(=O)C1=CC(CN2CC[N-:1]CC2)=CC=C1.O=C(C(F)(F)F)[O:2][H:3]|(1, 3);((3, 2), 2)
COC(=O)C1=CC(CN2CC[N-]CC2)=CC=C1.O=C(O)C(F)(F)F
COC(=O)C1=CC(CN2CCNCC2)=CC=C1.O=C([O-])C(F)(F)F
COC(=O)C1=CC(CN2CCNCC2)=CC=C1.C[C+](C)C.ClCCl.O=C([O-])C(F)(F)F.O=C=O
COC(=O)C1=CC(CN2CCNCC2)=CC=C1.O=C([O-])C(F)(F)F
COC(=O)C1=CC(CN2CCN(C(=O)OC(C)(C)C)CC2)=CC=C1.COC(=O)C1=CC(CN2CC[N-]CC2)=CC=C1.C[C+](C)C.ClCCl.O=C(O)C(F)(F)F.O=C=O
9,817
CN(C)C=O.CO.COC1=CC(OC)=C(C(CC(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)[OH:1])C=C1C1=CC2=CC=CC=C2S1.[Cl-].[H:2][Cl:3].[Li+]|(1, 2);((2, 3), 3)
train
flower_new
train_10002
2
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0
true
CN(C)C=O.CO.COC1=CC(OC)=C(C(CC(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)[OH:1])C=C1C1=CC2=CC=CC=C2S1.[Cl-].[H:2][Cl:3].[Li+]|(1, 2);((2, 3), 3)
CN(C)C=O.CO.COC1=CC(OC)=C(C(O)CC(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)C=C1C1=CC2=CC=CC=C2S1.Cl.[Cl-].[Li+]
CN(C)C=O.CO.COC1=CC(OC)=C(C([OH2+])CC(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)C=C1C1=CC2=CC=CC=C2S1.[Cl-].[Cl-].[Li+]
COC1=CC(OC)=C(C(CC(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)[OH:1])C=C1C1=CC2=CC=CC=C2S1.[H:2][Cl:3]|(1, 2);((2, 3), 3)
COC1=CC(OC)=C(C(O)CC(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)C=C1C1=CC2=CC=CC=C2S1.Cl
COC1=CC(OC)=C(C([OH2+])CC(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)C=C1C1=CC2=CC=CC=C2S1.[Cl-]
CN(C)C=O.COC1=C(C=CC(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)C=C(C2=CC3=CC=CC=C3S2)C(OC)=C1.C[OH2+].O.[Cl-].[Cl-].[Li+]
COC1=C(C=CC(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)C=C(C2=CC3=CC=CC=C3S2)C(OC)=C1.C[OH2+].O
CN(C)C=O.CO.COC1=CC(OC)=C(C(O)CC(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)C=C1C1=CC2=CC=CC=C2S1.Cl.[Cl-].[Li+]
9,817
CO.COC1=CC(OC)=C([CH:1]([CH:2](C(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)[H:3])[OH2+:4])C=C1C1=CC2=CC=CC=C2S1.C[N:5](C)C=O.[Cl-].[Cl-].[Li+]|(5, 3);((3, 2), 1);((1, 4), 4)
train
flower_new
train_10002
1
3
1
true
CO.COC1=CC(OC)=C([CH:1]([CH:2](C(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)[H:3])[OH2+:4])C=C1C1=CC2=CC=CC=C2S1.C[N:5](C)C=O.[Cl-].[Cl-].[Li+]|(5, 3);((3, 2), 1);((1, 4), 4)
CN(C)C=O.CO.COC1=CC(OC)=C(C([OH2+])CC(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)C=C1C1=CC2=CC=CC=C2S1.[Cl-].[Cl-].[Li+]
CO.COC1=C(C=CC(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)C=C(C2=CC3=CC=CC=C3S2)C(OC)=C1.C[NH+](C)C=O.O.[Cl-].[Cl-].[Li+]
COC1=CC(OC)=C([CH:1]([CH:2](C(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)[H:3])[OH2+:4])C=C1C1=CC2=CC=CC=C2S1.C[N:5](C)C=O|(5, 3);((3, 2), 1);((1, 4), 4)
CN(C)C=O.COC1=CC(OC)=C(C([OH2+])CC(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)C=C1C1=CC2=CC=CC=C2S1
COC1=C(C=CC(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)C=C(C2=CC3=CC=CC=C3S2)C(OC)=C1.C[NH+](C)C=O.O
CN(C)C=O.COC1=C(C=CC(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)C=C(C2=CC3=CC=CC=C3S2)C(OC)=C1.C[OH2+].O.[Cl-].[Cl-].[Li+]
COC1=C(C=CC(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)C=C(C2=CC3=CC=CC=C3S2)C(OC)=C1.C[OH2+].O
CN(C)C=O.CO.COC1=CC(OC)=C(C(O)CC(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)C=C1C1=CC2=CC=CC=C2S1.COC1=CC(OC)=C(C([OH2+])CC(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)C=C1C1=CC2=CC=CC=C2S1.Cl.[Cl-].[Li+]
9,817
CN(C)C=O.COC1=CC(OC)=C([CH:1]([CH:2](C(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)[H:3])[OH2+:4])C=C1C1=CC2=CC=CC=C2S1.C[OH:5].[Cl-].[Cl-].[Li+]|(5, 3);((3, 2), 1);((1, 4), 4)
train
flower_new
train_10002
0
3
2
true
CN(C)C=O.COC1=CC(OC)=C([CH:1]([CH:2](C(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)[H:3])[OH2+:4])C=C1C1=CC2=CC=CC=C2S1.C[OH:5].[Cl-].[Cl-].[Li+]|(5, 3);((3, 2), 1);((1, 4), 4)
CN(C)C=O.CO.COC1=CC(OC)=C(C([OH2+])CC(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)C=C1C1=CC2=CC=CC=C2S1.[Cl-].[Cl-].[Li+]
CN(C)C=O.COC1=C(C=CC(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)C=C(C2=CC3=CC=CC=C3S2)C(OC)=C1.C[OH2+].O.[Cl-].[Cl-].[Li+]
COC1=CC(OC)=C([CH:1]([CH:2](C(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)[H:3])[OH2+:4])C=C1C1=CC2=CC=CC=C2S1.C[OH:5]|(5, 3);((3, 2), 1);((1, 4), 4)
CO.COC1=CC(OC)=C(C([OH2+])CC(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)C=C1C1=CC2=CC=CC=C2S1
COC1=C(C=CC(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)C=C(C2=CC3=CC=CC=C3S2)C(OC)=C1.C[OH2+].O
CN(C)C=O.COC1=C(C=CC(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)C=C(C2=CC3=CC=CC=C3S2)C(OC)=C1.C[OH2+].O.[Cl-].[Cl-].[Li+]
COC1=C(C=CC(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)C=C(C2=CC3=CC=CC=C3S2)C(OC)=C1.C[OH2+].O
CN(C)C=O.CO.COC1=CC(OC)=C(C(O)CC(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)C=C1C1=CC2=CC=CC=C2S1.COC1=CC(OC)=C(C([OH2+])CC(=O)C2=CC=C(NC3=C(N)C(=O)C3=O)C=C2)C=C1C1=CC2=CC=CC=C2S1.Cl.[Cl-].[Li+]
97,926
C1=CC=NC=C1.ClCCl.Cl[C:1](C1CC1)=[O:2].FC1(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)C[NH:3]C1.O|(3, 1);((1, 2), 2)
train
flower_new
train_100020
2
3
0
true
C1=CC=NC=C1.ClCCl.Cl[C:1](C1CC1)=[O:2].FC1(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)C[NH:3]C1.O|(3, 1);((1, 2), 2)
C1=CC=NC=C1.ClCCl.FC1(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)CNC1.O.O=C(Cl)C1CC1
C1=CC=NC=C1.ClCCl.O.[O-]C(Cl)(C1CC1)[NH+]1CC(F)(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)C1
Cl[C:1](C1CC1)=[O:2].FC1(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)C[NH:3]C1|(3, 1);((1, 2), 2)
FC1(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)CNC1.O=C(Cl)C1CC1
[O-]C(Cl)(C1CC1)[NH+]1CC(F)(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)C1
C1=CC=[NH+]C=C1.ClCCl.O.O=C(C1CC1)N1CC(F)(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)C1.[Cl-]
C1=CC=[NH+]C=C1.O=C(C1CC1)N1CC(F)(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)C1
C1=CC=NC=C1.ClCCl.FC1(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)CNC1.O.O=C(Cl)C1CC1
97,926
C1=CC=NC=C1.ClCCl.FC1(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)C[NH+]([C:1](C2CC2)([O-:2])[Cl:3])C1.O|(2, 1);((1, 3), 3)
train
flower_new
train_100020
1
3
1
true
C1=CC=NC=C1.ClCCl.FC1(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)C[NH+]([C:1](C2CC2)([O-:2])[Cl:3])C1.O|(2, 1);((1, 3), 3)
C1=CC=NC=C1.ClCCl.O.[O-]C(Cl)(C1CC1)[NH+]1CC(F)(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)C1
C1=CC=NC=C1.ClCCl.O.O=C(C1CC1)[NH+]1CC(F)(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)C1.[Cl-]
FC1(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)C[NH+]([C:1](C2CC2)([O-:2])[Cl:3])C1|(2, 1);((1, 3), 3)
[O-]C(Cl)(C1CC1)[NH+]1CC(F)(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)C1
O=C(C1CC1)[NH+]1CC(F)(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)C1.[Cl-]
C1=CC=[NH+]C=C1.ClCCl.O.O=C(C1CC1)N1CC(F)(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)C1.[Cl-]
C1=CC=[NH+]C=C1.O=C(C1CC1)N1CC(F)(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)C1
C1=CC=NC=C1.ClCCl.FC1(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)CNC1.O.O=C(Cl)C1CC1.[O-]C(Cl)(C1CC1)[NH+]1CC(F)(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)C1
97,926
C1=CC=[N:1]C=C1.ClCCl.O.O=C(C1CC1)[N+:2]1([H:3])CC(F)(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)C1.[Cl-]|(1, 3);((3, 2), 2)
train
flower_new
train_100020
0
3
2
true
C1=CC=[N:1]C=C1.ClCCl.O.O=C(C1CC1)[N+:2]1([H:3])CC(F)(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)C1.[Cl-]|(1, 3);((3, 2), 2)
C1=CC=NC=C1.ClCCl.O.O=C(C1CC1)[NH+]1CC(F)(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)C1.[Cl-]
C1=CC=[NH+]C=C1.ClCCl.O.O=C(C1CC1)N1CC(F)(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)C1.[Cl-]
C1=CC=[N:1]C=C1.O=C(C1CC1)[N+:2]1([H:3])CC(F)(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)C1|(1, 3);((3, 2), 2)
C1=CC=NC=C1.O=C(C1CC1)[NH+]1CC(F)(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)C1
C1=CC=[NH+]C=C1.O=C(C1CC1)N1CC(F)(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)C1
C1=CC=[NH+]C=C1.ClCCl.O.O=C(C1CC1)N1CC(F)(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)C1.[Cl-]
C1=CC=[NH+]C=C1.O=C(C1CC1)N1CC(F)(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)C1
C1=CC=NC=C1.ClCCl.FC1(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)CNC1.O.O=C(C1CC1)[NH+]1CC(F)(C2=CC=C(C3=NOC(C4=CC(Cl)=C(Cl)C(Cl)=C4)(C(F)(F)F)C3)C=C2)C1.O=C(Cl)C1CC1.[Cl-]
97,927
C1=CC2=C(C=C1)C(C1CC[NH:1]CC1)=CN2.CC(=O)CC(C)C.CC1=CC2=NC(C)=C(C[CH2:2][Cl:3])C(=O)N2C=C1.O=C([O-])[O-].[I-].[K+].[Na+].[Na+]|(1, 2);((2, 3), 3)
train
flower_new
train_100021
1
2
0
true
C1=CC2=C(C=C1)C(C1CC[NH:1]CC1)=CN2.CC(=O)CC(C)C.CC1=CC2=NC(C)=C(C[CH2:2][Cl:3])C(=O)N2C=C1.O=C([O-])[O-].[I-].[K+].[Na+].[Na+]|(1, 2);((2, 3), 3)
C1=CC2=C(C=C1)C(C1CCNCC1)=CN2.CC(=O)CC(C)C.CC1=CC2=NC(C)=C(CCCl)C(=O)N2C=C1.O=C([O-])[O-].[I-].[K+].[Na+].[Na+]
CC(=O)CC(C)C.CC1=CC2=NC(C)=C(CC[NH+]3CCC(C4=CNC5=C4C=CC=C5)CC3)C(=O)N2C=C1.O=C([O-])[O-].[Cl-].[I-].[K+].[Na+].[Na+]
C1=CC2=C(C=C1)C(C1CC[NH:1]CC1)=CN2.CC1=CC2=NC(C)=C(C[CH2:2][Cl:3])C(=O)N2C=C1|(1, 2);((2, 3), 3)
C1=CC2=C(C=C1)C(C1CCNCC1)=CN2.CC1=CC2=NC(C)=C(CCCl)C(=O)N2C=C1
CC1=CC2=NC(C)=C(CC[NH+]3CCC(C4=CNC5=C4C=CC=C5)CC3)C(=O)N2C=C1.[Cl-]
CC(=O)CC(C)C.CC1=CC2=NC(C)=C(CCN3CCC(C4=CNC5=C4C=CC=C5)CC3)C(=O)N2C=C1.O=C([O-])O.[Cl-].[I-].[K+].[Na+].[Na+]
CC1=CC2=NC(C)=C(CCN3CCC(C4=CNC5=C4C=CC=C5)CC3)C(=O)N2C=C1.O=C([O-])O
C1=CC2=C(C=C1)C(C1CCNCC1)=CN2.CC(=O)CC(C)C.CC1=CC2=NC(C)=C(CCCl)C(=O)N2C=C1.O=C([O-])[O-].[I-].[K+].[Na+]
97,927
CC(=O)CC(C)C.CC1=CC2=NC(C)=C(CC[N+:1]3([H:2])CCC(C4=CNC5=C4C=CC=C5)CC3)C(=O)N2C=C1.O=C([O-])[O-:3].[Cl-].[I-].[K+].[Na+].[Na+]|(3, 2);((2, 1), 1)
train
flower_new
train_100021
0
2
1
true
CC(=O)CC(C)C.CC1=CC2=NC(C)=C(CC[N+:1]3([H:2])CCC(C4=CNC5=C4C=CC=C5)CC3)C(=O)N2C=C1.O=C([O-])[O-:3].[Cl-].[I-].[K+].[Na+].[Na+]|(3, 2);((2, 1), 1)
CC(=O)CC(C)C.CC1=CC2=NC(C)=C(CC[NH+]3CCC(C4=CNC5=C4C=CC=C5)CC3)C(=O)N2C=C1.O=C([O-])[O-].[Cl-].[I-].[K+].[Na+].[Na+]
CC(=O)CC(C)C.CC1=CC2=NC(C)=C(CCN3CCC(C4=CNC5=C4C=CC=C5)CC3)C(=O)N2C=C1.O=C([O-])O.[Cl-].[I-].[K+].[Na+].[Na+]
CC1=CC2=NC(C)=C(CC[N+:1]3([H:2])CCC(C4=CNC5=C4C=CC=C5)CC3)C(=O)N2C=C1.O=C([O-])[O-:3]|(3, 2);((2, 1), 1)
CC1=CC2=NC(C)=C(CC[NH+]3CCC(C4=CNC5=C4C=CC=C5)CC3)C(=O)N2C=C1.O=C([O-])[O-]
CC1=CC2=NC(C)=C(CCN3CCC(C4=CNC5=C4C=CC=C5)CC3)C(=O)N2C=C1.O=C([O-])O
CC(=O)CC(C)C.CC1=CC2=NC(C)=C(CCN3CCC(C4=CNC5=C4C=CC=C5)CC3)C(=O)N2C=C1.O=C([O-])O.[Cl-].[I-].[K+].[Na+].[Na+]
CC1=CC2=NC(C)=C(CCN3CCC(C4=CNC5=C4C=CC=C5)CC3)C(=O)N2C=C1.O=C([O-])O
C1=CC2=C(C=C1)C(C1CCNCC1)=CN2.CC(=O)CC(C)C.CC1=CC2=NC(C)=C(CCCl)C(=O)N2C=C1.CC1=CC2=NC(C)=C(CC[NH+]3CCC(C4=CNC5=C4C=CC=C5)CC3)C(=O)N2C=C1.O=C([O-])[O-].[Cl-].[I-].[K+].[Na+]
97,928
C1CCOC1.CC#N.CCNC1=NC(CCOC2=CC=C3CC(C[C:1](OCC)=[O:2])C4=C(C=CC=C4)CC3=C2)=CS1.O.O.O=C(O)C(F)(F)F.[Li+].[OH-:3]|(3, 1);((1, 2), 2)
train
flower_new
train_100022
1
2
0
true
C1CCOC1.CC#N.CCNC1=NC(CCOC2=CC=C3CC(C[C:1](OCC)=[O:2])C4=C(C=CC=C4)CC3=C2)=CS1.O.O.O=C(O)C(F)(F)F.[Li+].[OH-:3]|(3, 1);((1, 2), 2)
C1CCOC1.CC#N.CCNC1=NC(CCOC2=CC=C3CC(CC(=O)OCC)C4=C(C=CC=C4)CC3=C2)=CS1.O.O.O=C(O)C(F)(F)F.[Li+].[OH-]
C1CCOC1.CC#N.CCNC1=NC(CCOC2=CC=C3CC(CC([O-])(O)OCC)C4=C(C=CC=C4)CC3=C2)=CS1.O.O.O=C(O)C(F)(F)F.[Li+]
CCNC1=NC(CCOC2=CC=C3CC(C[C:1](OCC)=[O:2])C4=C(C=CC=C4)CC3=C2)=CS1.[OH-:3]|(3, 1);((1, 2), 2)
CCNC1=NC(CCOC2=CC=C3CC(CC(=O)OCC)C4=C(C=CC=C4)CC3=C2)=CS1.[OH-]
CCNC1=NC(CCOC2=CC=C3CC(CC([O-])(O)OCC)C4=C(C=CC=C4)CC3=C2)=CS1
C1CCOC1.CC#N.CCNC1=NC(CCOC2=CC=C3CC(CC(=O)O)C4=C(C=CC=C4)CC3=C2)=CS1.CC[O-].O.O.O=C(O)C(F)(F)F.[Li+]
CCNC1=NC(CCOC2=CC=C3CC(CC(=O)O)C4=C(C=CC=C4)CC3=C2)=CS1.CC[O-]
C1CCOC1.CC#N.CCNC1=NC(CCOC2=CC=C3CC(CC(=O)OCC)C4=C(C=CC=C4)CC3=C2)=CS1.O.O=C(O)C(F)(F)F.[Li+].[OH-]
97,928
C1CCOC1.CC#N.CCNC1=NC(CCOC2=CC=C3CC(C[C:1](O)([O:2]CC)[O-:3])C4=C(C=CC=C4)CC3=C2)=CS1.O.O.O=C(O)C(F)(F)F.[Li+]|(3, 1);((1, 2), 2)
train
flower_new
train_100022
0
2
1
true
C1CCOC1.CC#N.CCNC1=NC(CCOC2=CC=C3CC(C[C:1](O)([O:2]CC)[O-:3])C4=C(C=CC=C4)CC3=C2)=CS1.O.O.O=C(O)C(F)(F)F.[Li+]|(3, 1);((1, 2), 2)
C1CCOC1.CC#N.CCNC1=NC(CCOC2=CC=C3CC(CC([O-])(O)OCC)C4=C(C=CC=C4)CC3=C2)=CS1.O.O.O=C(O)C(F)(F)F.[Li+]
C1CCOC1.CC#N.CCNC1=NC(CCOC2=CC=C3CC(CC(=O)O)C4=C(C=CC=C4)CC3=C2)=CS1.CC[O-].O.O.O=C(O)C(F)(F)F.[Li+]
CCNC1=NC(CCOC2=CC=C3CC(C[C:1](O)([O:2]CC)[O-:3])C4=C(C=CC=C4)CC3=C2)=CS1|(3, 1);((1, 2), 2)
CCNC1=NC(CCOC2=CC=C3CC(CC([O-])(O)OCC)C4=C(C=CC=C4)CC3=C2)=CS1
CCNC1=NC(CCOC2=CC=C3CC(CC(=O)O)C4=C(C=CC=C4)CC3=C2)=CS1.CC[O-]
C1CCOC1.CC#N.CCNC1=NC(CCOC2=CC=C3CC(CC(=O)O)C4=C(C=CC=C4)CC3=C2)=CS1.CC[O-].O.O.O=C(O)C(F)(F)F.[Li+]
CCNC1=NC(CCOC2=CC=C3CC(CC(=O)O)C4=C(C=CC=C4)CC3=C2)=CS1.CC[O-]
C1CCOC1.CC#N.CCNC1=NC(CCOC2=CC=C3CC(CC(=O)OCC)C4=C(C=CC=C4)CC3=C2)=CS1.CCNC1=NC(CCOC2=CC=C3CC(CC([O-])(O)OCC)C4=C(C=CC=C4)CC3=C2)=CS1.O.O=C(O)C(F)(F)F.[Li+].[OH-]
97,931
BrC[C:1](Br)=[O:2].CC(C)(C)OC(=O)C[NH2:3].CCN(CC)CC.Cl.Cl.ClCCl|(3, 1);((1, 2), 2)
train
flower_new
train_100025
2
3
0
true
BrC[C:1](Br)=[O:2].CC(C)(C)OC(=O)C[NH2:3].CCN(CC)CC.Cl.Cl.ClCCl|(3, 1);((1, 2), 2)
CC(C)(C)OC(=O)CN.CCN(CC)CC.Cl.Cl.ClCCl.O=C(Br)CBr
CC(C)(C)OC(=O)C[NH2+]C([O-])(Br)CBr.CCN(CC)CC.Cl.Cl.ClCCl
BrC[C:1](Br)=[O:2].CC(C)(C)OC(=O)C[NH2:3]|(3, 1);((1, 2), 2)
CC(C)(C)OC(=O)CN.O=C(Br)CBr
CC(C)(C)OC(=O)C[NH2+]C([O-])(Br)CBr
CC(C)(C)OC(=O)CNC(=O)CBr.CC[NH+](CC)CC.Cl.Cl.ClCCl.[Br-]
CC(C)(C)OC(=O)CNC(=O)CBr.CC[NH+](CC)CC
CC(C)(C)OC(=O)CN.CCN(CC)CC.Cl.ClCCl.O=C(Br)CBr
97,931
CC(C)(C)OC(=O)C[NH2+][C:1](CBr)([O-:2])[Br:3].CCN(CC)CC.Cl.Cl.ClCCl|(2, 1);((1, 3), 3)
train
flower_new
train_100025
1
3
1
true
CC(C)(C)OC(=O)C[NH2+][C:1](CBr)([O-:2])[Br:3].CCN(CC)CC.Cl.Cl.ClCCl|(2, 1);((1, 3), 3)
CC(C)(C)OC(=O)C[NH2+]C([O-])(Br)CBr.CCN(CC)CC.Cl.Cl.ClCCl
CC(C)(C)OC(=O)C[NH2+]C(=O)CBr.CCN(CC)CC.Cl.Cl.ClCCl.[Br-]
CC(C)(C)OC(=O)C[NH2+][C:1](CBr)([O-:2])[Br:3]|(2, 1);((1, 3), 3)
CC(C)(C)OC(=O)C[NH2+]C([O-])(Br)CBr
CC(C)(C)OC(=O)C[NH2+]C(=O)CBr.[Br-]
CC(C)(C)OC(=O)CNC(=O)CBr.CC[NH+](CC)CC.Cl.Cl.ClCCl.[Br-]
CC(C)(C)OC(=O)CNC(=O)CBr.CC[NH+](CC)CC
CC(C)(C)OC(=O)CN.CC(C)(C)OC(=O)C[NH2+]C([O-])(Br)CBr.CCN(CC)CC.Cl.ClCCl.O=C(Br)CBr
97,931
CC(C)(C)OC(=O)C[NH+:1](C(=O)CBr)[H:2].CC[N:3](CC)CC.Cl.Cl.ClCCl.[Br-]|(3, 2);((2, 1), 1)
train
flower_new
train_100025
0
3
2
true
CC(C)(C)OC(=O)C[NH+:1](C(=O)CBr)[H:2].CC[N:3](CC)CC.Cl.Cl.ClCCl.[Br-]|(3, 2);((2, 1), 1)
CC(C)(C)OC(=O)C[NH2+]C(=O)CBr.CCN(CC)CC.Cl.Cl.ClCCl.[Br-]
CC(C)(C)OC(=O)CNC(=O)CBr.CC[NH+](CC)CC.Cl.Cl.ClCCl.[Br-]
CC(C)(C)OC(=O)C[NH+:1](C(=O)CBr)[H:2].CC[N:3](CC)CC|(3, 2);((2, 1), 1)
CC(C)(C)OC(=O)C[NH2+]C(=O)CBr.CCN(CC)CC
CC(C)(C)OC(=O)CNC(=O)CBr.CC[NH+](CC)CC
CC(C)(C)OC(=O)CNC(=O)CBr.CC[NH+](CC)CC.Cl.Cl.ClCCl.[Br-]
CC(C)(C)OC(=O)CNC(=O)CBr.CC[NH+](CC)CC
CC(C)(C)OC(=O)CN.CC(C)(C)OC(=O)C[NH2+]C(=O)CBr.CCN(CC)CC.Cl.ClCCl.O=C(Br)CBr.[Br-]
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