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luskyqi
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SANQI

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reaction_id
int64
0
57
name
stringlengths
4
47
smirks
stringlengths
47
244
accept
stringclasses
2 values
modified_reaction_smiles
stringlengths
49
249
⌀
frag1_smi
stringlengths
4
35
⌀
frag2_smi
stringlengths
2
17
⌀
frag1_id
float64
0
50
⌀
frag2_id
float64
0
50
⌀
reason
stringclasses
8 values
product_num
float64
0
773B
⌀
percent
float64
0
70.7
0
Williamson ether
[#6;$([#6]~[#6]);!$([#6]=O):2][#8;H1:3].[Cl,Br,I][#6;H2;$([#6]~[#6]):4]>>[CH2:4][O:3][#6:2]
Y
[C:1][C:2][OH:3].[Br,Cl,I:4][C:5][C:6]>>[C:1][C:2][O:3][C:5][C:6]
CC[OH]
CC[Br,Cl,I]
4
4
null
12,608,594,944
1.152385
1
urea
[N;$(N-[#6]):3]=[C;$(C=O):1].[N;$(N[#6]);!$(N=*);!$([N-]);!$(N#*);!$([ND3]);!$([ND4]);!$(N[O,N]);!$(N[C,S]=[S,O,N]):2]>>[N:3]-[C:1]-[N+0:2]
Y
[C:1][N:2]=[C:3]=[O:4].[N:5][C:6]>>[C:1][N:2][C:3]([N:5][C:6])=[O:4]
CN=C=O
NC
0
0
null
229,441
0.000021
2
1,2,4-triazole_acetohydrazide
[CH0;$(C-[#6]):1]#[NH0:2].[NH2:3]-[NH1:4]-[CH0;$(C-[#6]);R0:5]=[OD1]>>[N:2]1-[C:1]=[N:3]-[N:4]-[C:5]=1
Y
[C:1][C:2]#[N:3].[C:4][C:5](=[O:6])[N:7][N:8]>>[N:7]1[C:5]([C:4])=[N:3][C:2]([C:1])=[N:8]1
CC#N
CC(=O)NN
39
39
null
841,812,196
0.076939
3
1,2,4-triazole_carboxylic-acid/ester
[CH0;$(C-[#6]):1]#[NH0:2].[CH0;$(C-[#6]);R0:5](=[OD1])-[#8;H1,$(O-[CH3]),$(O-[CH2]-[CH3])]>>[N:2]1-[C:1]=N-N-[C:5]=1
N
null
null
null
null
null
The number and types of atoms in the product do not match those in the reactants.
null
0
4
thiourea
[N;$(N-[#6]):3]=[C;$(C=S):1].[N;$(N[#6]);!$(N=*);!$([N-]);!$(N#*);!$([ND3]);!$([ND4]);!$(N[O,N]);!$(N[C,S]=[S,O,N]):2]>>[N:3]-[C:1]-[N+0:2]
Y
[C:1][N:2]=[C:3]=[S:4].[N:5][C:6]>>[C:1][N:2][C:3]([N:5][C:6])=[S:4]
CN=C=S
NC
21
21
null
72,900
0.000007
5
thiazole
[#6:6]-[C;R0:1](=[OD1])-[CH1;R0:5](-[#6:7])-[*;#17,#35,#53].[NH2:2]-[C:3]=[SD1:4]>>[c:1]2(-[#6:6]):[n:2]:[c:3]:[s:4][c:5]([#6:7]):2
Y
[C:1][C:2](=[O:3])[C:4]([Cl,Br,I:5])[C:6].[N:7][C:8](=[S:9])[C:10]>>[S:9]1[C:8]([C:10])=[N:7][C:2]([C:1])=[C:3]1([C:2])
CC(=O)C([Br,Cl,I])C
NC(=S)C
47
47
null
26,569
0.000002
6
Suzuki
[#6;H0;D3;$([#6](~[#6])~[#6]):1]B(O)O.[#6;H0;D3;$([#6](~[#6])~[#6]):2][Cl,Br,I]>>[#6:2][#6:1]
Y
[O:1][B:2]([O:3])[c:4]1[c:5][c:6][c:7][c:8][c:9]1.[Cl,Br,I:10][c:11]2[c:12][c:13][c:14][c:15][c:16]2>>[c:9]1[c:8][c:7][c:6][c:5][c:4]1[c:11]2[c:12][c:13][c:14][c:15][c:16]2
OB(O)c1ccccc1
[Cl,Br,I]c1ccccc1
37
37
null
5,040,025
0.000461
7
sulfon_amide
[S;$(S(=O)(=O)[C,N]):1][Cl].[N;$(NC);!$(N=*);!$([N-]);!$(N#*);!$([ND3]);!$([ND4]);!$(N[c,O]);!$(N[C,S]=[S,O,N]):2]>>[S:1][N+0:2]
Y
[C:1][S:2](=[O:3])(=[O:4])[Cl:5].[N:7][C:8]>>[C:1][S:2](=[O:3])(=[O:4])[N:7][C:8].[Cl:5]
CS(=O)(=O)Cl
NC
14
14
null
2,402,500
0.00022
8
Stille
[#6;$(C=C-[#6]),$(c:c):1][Br,I].[Cl,Br,I][c:2]>>[c:2][#6:1]
Y
[C:1][C:2][Br,I:3].[Cl,Br,I:4][c:5]1[c:6][c:7][c:8][c:9][c:10]1>>[C:1][C:2][c:5]1[c:6][c:7][c:8][c:9][c:10]1
CC[Br,I]
[Cl,Br,I]c1ccccc1
1
1
null
39,929,761
0.003649
9
spiro-chromanone
[c:1](-[C;$(C-c1ccccc1):2](=[OD1:3])-[CH3:4]):[c:5](-[OH1:6]).[C;$(C1-[CH2]-[CH2]-[N,C]-[CH2]-[CH2]-1):7](=[OD1])>>[O:6]1-[c:5]:[c:1]-[C:2](=[OD1:3])-[C:4]-[C:7]-1
N
null
null
null
null
null
The origin of the O and C in the final product cannot be determined from which reaction fragment.
null
0
10
Sonogashira
[#6;$(C=C-[#6]),$(c:c):1][Br,I].[CH1;$(C#CC):2]>>[#6:1][C:2]
Y
[c:1]1[c:2][c:3][c:4][c:5][c:6]1[Cl,Br,I:7].[C:8]#[C:9][C:10]>>[c:1]1[c:2][c:3][c:4][c:5][c:6]1[C:8]#[C:9][C:10]
[Cl,Br,I]c1ccccc1
C#CC
43
43
null
165,000,000,000
15.049522
11
reductive amination
[#6:4]-[C;H1,$([CH0](-[#6])[#6]):1]=[OD1].[N;H2,$([NH1;D2](C)C);!$(N-[#6]=[*]):3]-[C:5]>>[#6:4][C:1]-[N:3]-[C:5]
Y
[C:1][C:2]=[O:3].[N:4][C:5]>>[C:1][C:2][N:4][C:5]
CC=O
NC
48
48
null
773,000,000,000
70.656724
12
piperidine_indole
[c;H1:3]1:[c:4]:[c:5]:[c;H1:6]:[c:7]2:[nH:8]:[c:9]:[c;H1:1]:[c:2]:1:2.O=[C:10]1[#6;H2:11][#6;H2:12][N:13][#6;H2:14][#6;H2:15]1>>[#6;H2:12]3[#6;H1:11]=[C:10]([c:1]1:[c:9]:[n:8]:[c:7]2:[c:6]:[c:5]:[c:4]:[c:3]:[c:2]:1:2)[#6;H2:15][#6;H2:14][N:13]3
Y
[C:1][c:2]1[c:3][c:4]([c:8]=[c:9]([C:11])[N:10]2)[c:5]2[c:6][c:7]1[C:12].[O:13]=[C:14]3[C:15][C:16][N:17]([C:18])[C:19][C:20]3>>[C:1][c:2]1[c:3][c:4]([c:8]([C:14]3=[C:15][C:16][N:17]([C:18])[C:19][C:20]3)=[c:9]([C:11])[N:10]2)[c:5]2[c:6][c:7]1[C:12]
Cc1cc(c=c(C)N2)c2cc1C
O=C3CCN(C)CC3
15
15
null
0
0
13
Pictet-Spengler
[cH1:1]1:[c:2](-[CH2:7]-[CH2:8]-[NH2:9]):[c:3]:[c:4]:[c:5]:[c:6]:1.[#6:11]-[CH1;R0:10]=[OD1]>>[c:1]12:[c:2](-[CH2:7]-[CH2:8]-[NH1:9]-[C:10]-2(-[#6:11])):[c:3]:[c:4]:[c:5]:[c:6]:1
Y
[c:1]1[c:2][c:3]([C:4][C:5][N:6])[c:7][c:8][c:9]1.[O:14]=[C:15][C:16]>>[c:1]1[c:2][c:3]([C:4][C:5][N:6][C:15]2([C:16]))[c:7]2[c:8][c:9]1
c1cc(CCN)ccc1
CC=O
19
19
null
17,136,119,025
1.566185
14
phthalazinone
[c;r6:1](-[C;$(C=O):6]-[OH1]):[c;r6:2]-[C;H1,$(C-C):3]=[OD1].[NH2:4]-[NH1;$(N-[#6]);!$(NC=[O,S,N]):5]>>[c:1]1:[c:2]-[C:3]=[N:4]-[N:5]-[C:6]-1
Y
[*:1]1=[C:2]([C:7](=[O:8])[O:9])[C:3]([C:10](=[O:11])[C:12])=[*:4][*:5]=[*:6]1.[N:13][N:14][C:15]>>[*:1]1=[C:2]([C:7](=[O:8])[N:14]([C:15])[N:13]2)[C:3]([C:10]2[C:12])=[*:4][*:5]=[*:6]1
[*]1=C(C(=O)O)C(C(=O)C)=[*][*]=[*]1
NNC
6
6
null
0
0
15
oxadiazole
[#6:6][C:5]#[#7;D1:4].[#6:1][C:2](=[OD1:3])[OH1]>>[#6:6][c:5]1[n:4][o:3][c:2]([#6:1])n1
N
null
null
null
null
null
The number and types of atoms in the product do not match those in the reactants.
null
0
16
Niementowski_quinazoline
[c:1](-[C;$(C-c1ccccc1):2](=[OD1:3])-[OH1]):[c:4](-[NH2:5]).[N;!H0;!$(N-N);!$(N-C=N);!$(N(-C=O)-C=O):6]-[C;H1,$(C-[#6]):7]=[OD1]>>[c:4]2:[c:1]-[C:2](=[O:3])-[N:6]-[C:7]=[N:5]-2
Y
[c:1]1[c:2][c:3]([C:7]([O:9])=[O:8])[c:4]([N:4])[c:5][c:6]1.[C:11][C:12](=[O:15])[N:13][C:14]>>[c:1]1[c:2][c:3]([C:7]([N:13]([C:14])[C:12]([C:11])=[N:10]2)=[O:8])[c:4]2[c:5][c:6]1
c1cc(C(O)=O)c(N)cc1
CC(=O)NC
20
20
null
88,811,776
0.008117
17
Negishi
[#6;$([#6]~[#6]);!$([#6]~[S,N,O,P]):1][Cl,Br,I].[Cl,Br,I][#6;$([#6]~[#6]);!$([#6]~[S,N,O,P]):2]>>[#6:2][#6:1]
Y
[C:1][C:2][Cl,Br,I:3].[C:4][C:5][Cl,Br,I:6]>>[C:1][C:2][C:5][C:4]
CC[Br,Cl,I]
CC[Br,Cl,I]
42
42
null
394,896,384
0.036092
18
N-arylation_heterocycles
[c:1]B(O)O.[nH1;+0;r5;!$(n[#6]=[O,S,N]);!$(n~n~n);!$(n~n~c~n);!$(n~c~n~n):2]>>[c:1][n:2]
Y
[c:1]1[c:2][c:3][c:4][c:5][c:6]1[B:7]([O:8])[O:9].[N:10]1[C:11]=[C:12][C:13]=[C:14]1>>[c:1]1[c:2][c:3][c:4][c:5][c:6]1[N:10]2[C:11]=[C:12][C:13]=[C:14]2
OB(O)c1ccccc1
N1C=CC=C1
37
37
null
5,040,025
0.000461
19
Mitsunobu_imide
[C;H1&$(C([#6])[#6]),H2&$(C[#6]):1][OH1].[NH1;$(N(C=O)C=O):2]>>[C:1][N:2]
Y
[C:1][C:2]([O:4])[C:3].[C:5][C:6](=[O:10])[N:7][C:8](=[O:11])[C:9]>>[C:5][C:6](=[O:10])[N:7]([C:2]([C:1])[C:3])[C:8](=[O:11])[C:9]
CC(O)C
CC(=O)NC(=O)C
23
23
null
17,084,058,436
1.561427
20
Mitsunobu_phenole
[C;H1&$(C([#6])[#6]),H2&$(C[#6]):1][OH1].[OH1;$(Oc1ccccc1):2]>>[C:1][O:2]
Y
[C:1][C:2]([O:4])[C:3].[O:5][c:6]1[c:7][c:8][c:9][c:10][c:11]1>>[C:1][C:2]([C:3])[O:5][c:6]1[c:7][c:8][c:9][c:10][c:11]1
CC(O)C
Oc1ccccc1
23
23
null
17,084,058,436
1.561427
21
Mitsunobu_sulfonamide
[C;H1&$(C([#6])[#6]),H2&$(C[#6]):1][OH1].[NH1;$(N([#6])S(=O)=O):2]>>[C:1][N:2]
N
[C:1][C:2]([O:4])[C:3].[C:4][N:5][S:6](=[O:7])(=[O:8])[C:9]>>[C:1][C:2]([C:3])[N:5]([C:4])[S:6](=[O:7])(=[O:8])[C:9]
null
null
null
null
The rdkit can't read the reaction.
null
0
22
Mitsunobu_tetrazole_1
[C;H1&$(C([#6])[#6]),H2&$(C[#6]):1][OH1].[#7H1:2]1~[#7:3]~[#7:4]~[#7:5]~[#6:6]~1>>[C:1][#7:2]1:[#7:3]:[#7:4]:[#7:5]:[#6:6]:1
Y
[C:1][C:2]([O:10])[C:3].[C:4][C:5]1=[N:6][N:7]=[N:8][N:9]1>>[C:4][C:5]1=[N:6][N:7]=[N:8][N:9]1([C:2]([C:3])[C:1])
CC(O)C
CC1=NN=NN1
23
23
null
17,084,058,436
1.561427
23
Mitsunobu_tetrazole_2
[C;H1&$(C([#6])[#6]),H2&$(C[#6]):1][OH1].[#7H1:2]1~[#7:3]~[#7:4]~[#7:5]~[#6:6]~1>>[#7H0:2]1:[#7:3]:[#7H0:4]([C:1]):[#7:5]:[#6:6]:1
N
null
null
null
null
null
The changes in chemical bonds during the reaction intermediate process are unclear.
null
0
24
Mitsunobu_tetrazole_3
[C;H1&$(C([#6])[#6]),H2&$(C[#6]):1][OH1].[#7:2]1~[#7:3]~[#7H1:4]~[#7:5]~[#6:6]~1>>[C:1][#7H0:2]1:[#7:3]:[#7H0:4]:[#7:5]:[#6:6]:1
N
null
null
null
null
null
The changes in chemical bonds during the reaction intermediate process are unclear.
null
0
25
Mitsunobu_tetrazole_4
[C;H1&$(C([#6])[#6]),H2&$(C[#6]):1][OH1].[#7:2]1~[#7:3]~[#7H1:4]~[#7:5]~[#6:6]~1>>[#7:2]1:[#7:3]:[#7:4]([C:1]):[#7:5]:[#6:6]:1
Y
[C:1][C:2]([O:10])[C:3].[C:4][C:5]1=[N:6][N:7][N:8]=[N:9]1>>[C:4][C:5]1=[N:6][N:7]([C:2]([C:3])[C:1])[N:8]=[N:9]1
CC(O)C
CC1=NNN=N1
23
23
null
17,084,058,436
1.561427
26
indole
[*;Br,I;$(*c1ccccc1)]-[c:1]:[c:2]-[NH2:3].[CH1:5]#[C;$(C-[#6]):4]>>[c:1]1:[c:2]-[N:3]-[C:4]=[C:5]-1
Y
[Br,I:1][c:2]1[c:3][c:4][c:5][c:6][c:7]1([N:8]).[C:9]#[C:10][C:11]>>[c:2]12[c:3][c:4][c:5][c:6][c:7]1([N:8][C:10]([C:11])=[C:9]2)
[Br,I]c1ccccc1(N)
C#CC
32
32
null
31,315,216
0.002862
27
Huisgen_Cu-catalyzed_1,4-subst
[CH0;$(C-[#6]):1]#[CH1:2].[C;H1,H2;A;!$(C=O):3]-[*;#17,#35,#53,OH1]>>[C:1]1=[C:2]-N(-[C:3])-N=N-1
N
null
null
null
null
null
Elements not present in the reactants were introduced into the final product.
null
0
28
Huisgen_disubst-alkyne
[CH0;$(C-[#6]):1]#[CH0;$(C-[#6]):2].[C;H1,H2;A;!$(C=O):3]-[*;#17,#35,#53,OH1]>>[C:1]1=[C:2]-N=NN(-[C:3])-1
N
null
null
null
null
null
Elements not present in the reactants were introduced into the final product.
null
0
29
Huisgen_Ru-catalyzed_1,5_subst
[CH0;$(C-[#6]):1]#[CH1:2].[C;H1,H2;A;!$(C=O):3]-[*;#17,#35,#53,OH1]>>[C:1]1=[C:2]-N=NN(-[C:3])-1
N
null
null
null
null
null
Elements not present in the reactants were introduced into the final product.
null
0
30
Heck_non-terminal_vinyl
[#6;c,$(C(=O)O),$(C#N):3][#6:2]([#6:5])=[#6;H1;$([#6][#6]):1].[#6;$([#6]=[#6]),$(c:c):4][Cl,Br,I]>>[#6:4][#6;H0:1]=[#6:2]([#6:5])[#6:3]
Y
[C:1][C:2]([C:4])=[C:3][C:5].[Cl,Br,I:6][C:7][C:8]>>[C:1][C:2]([C:4])=[C:3]([C:8])[C:5]
CC(C)=CC
CC[Br,Cl,I]
34
34
null
2,736,231,481
0.250083
31
Heck_terminal_vinyl
[#6;c,$(C(=O)O),$(C#N):3][#6;H1:2]=[#6;H2:1].[#6;$([#6]=[#6]),$(c:c):4][Cl,Br,I]>>[#6:4]/[#6:1]=[#6:2]/[#6:3]
Y
[C:1][C:2]=[C:3].[Cl,Br,I:6][C:7][C:8]>>[C:1][C:2]=[C:3][C:8]
CC=C
CC[Br,Cl,I]
9
9
null
28,721,436,676
2.625046
32
Grignard_alcohol
[#6:1][C;H1,$([C]([#6])[#6]):2]=[OD1:3].[Cl,Br,I][#6;$([#6]~[#6]);!$([#6]([Cl,Br,I])[Cl,Br,I]);!$([#6]=O):4]>>[C:1][#6:2]([OH1:3])[#6:4]
Y
[C:1][C:2](=[O:3])[C:4].[Cl,I,Br:5][C:6]>>[C:1][C:2]([O:3])([C:6])[C:4]
CC(=O)C
C[Cl,Br,I]
10
10
null
1,090,650,625
0.099682
33
Grignard_carbonyl
[#6:1][C:2]#[#7;D1].[Cl,Br,I][#6;$([#6]~[#6]);!$([#6]([Cl,Br,I])[Cl,Br,I]);!$([#6]=O):3]>>[#6:1][C:2](=O)[#6:3]
N
null
null
null
null
null
Elements not present in the reactants were introduced into the final product.
null
0
34
Friedlaender chinoline
[NH2;$(N-c1ccccc1):1]-[c:2]:[c:3]-[CH1:4]=[OD1].[C;$(C([#6])[#6]):6](=[OD1])-[CH2;$(C([#6])[#6]);!$(C(C=O)C=O):5]>>[N:1]1-[c:2]:[c:3]-[C:4]=[C:5]-[C:6]:1
Y
[O:1]=[C:2][c:3]1[c:4][c:5][c:6][c:7][c:8]1[N:9].[O:10]=[C:11]([C:13])[C:12][C:14]>>[C:2]2[c:3]1[c:4][c:5][c:6][c:7][c:8]1[N:9]=[C:11]([C:13])[C:12]=2([C:14])
O=Cc1ccccc1N
O=C(C)CC
36
36
null
661,724,176
0.060479
35
Fischer indole
[NH1;$(N-c1ccccc1):1](-[NH2])-[c:5]:[cH1:4].[C;$(C([#6])[#6]):2](=[OD1])-[CH2;$(C([#6])[#6]);!$(C(C=O)C=O):3]>>[C:5]1-[N:1]-[C:2]=[C:3]-[C:4]:1
Y
[c:1]1[c:2][c:3][c:4][c:5][c:6]1[N:7][N:8].[O:10]=[C:11]([C:13])[C:12][C:14]>>[c:1]12[c:2][c:3][c:4][c:5][c:6]1[N:7][C:11]([C:13])=[C:12]2[C:14]
c1ccccc1NN
O=C(C)CC
22
22
null
59,969,536
0.005481
36
decarboxylative_coupling
[c;$(c1[c;$(c[C,S,N](=[OD1])[*;R0;!OH1])]cccc1):1][C;$(C(=O)[O;H1])].[c;$(c1aaccc1):2][Cl,Br,I]>>[c:1][c:2]
Y
[C:1][C,S,N:2](=[O:3])[c:4]1[c:5][c:6][c:7][c:8][c:9]1[C:12](=[O:13])[O:14].[Cl,Br,I:15][c:16]2[c:17][c:18][c:19][c:20][c:21]2>>[C:1][C,S,N:2](=[O:3])[c:4]1[c:5][c:6][c:7][c:8][c:9]1[c:16]2[c:17][c:18][c:19][c:20][c:21]2
C[C,S,N](=O)c1ccccc1C(=O)O
[Cl,Br,I]c1ccccc1
50
50
null
2,916
0
37
Buchwald-Hartwig
[Cl,Br,I][c;$(c1:[c,n]:[c,n]:[c,n]:[c,n]:[c,n]:1):1].[N;$(NC)&!$(N=*)&!$([N-])&!$(N#*)&!$([ND3])&!$([ND4])&!$(N[c,O])&!$(N[C,S]=[S,O,N]),H2&$(Nc1:[c,n]:[c,n]:[c,n]:[c,n]:[c,n]:1):2]>>[c:1][N:2]
Y
[Cl,Br,I:1][c:2]1=[*:3][*:4]=[*:5][*:6]=[*:7]1.[N:8][C:9]>>[C:9][N:8][c:2]1=[*:3][*:4]=[*:5][*:6]=[*:7]1
[Cl,Br,I][c]1=[*][*]=[*][*]=[*]1
NC
44
44
null
0
0
38
benzothiophene
[*;Br,I;$(*c1ccccc1)]-[c:1]:[c:2]-[SD2:3]-[CH3].[CH1:5]#[C;$(C-[#6]):4]>>[c:1]1:[c:2]-[S:3]-[C:4]=[C:5]-1
Y
[Br,I:1][c:2]1[c:3][c:4][c:5][c:6][c:7]1([S:8][C:9]).[C:11]#[C:12][C:13]>>[c:2]12[c:3][c:4][c:5][c:6][c:7]1([S:8][C:12]([C:13])=[C:11]2)
[Br,I]c1ccccc1(SC)
C#CC
17
17
null
101,124
0.000009
39
benzothiazole
[c;r6:1](-[SH1:2]):[c;r6:3](-[NH2:4]).[#6:6]-[CH1;R0:5](=[OD1])>>[c:3]2:[c:1]:[s:2]:[c:5](-[#6:6]):[n:4]@2
Y
[S:1][c:2]1=[*:3][*:4]=[*:5][*:6]=[c:7]1[N:8].[O:9]=[C:10][C:11]>>[S:1]2[c:2]1=[*:3][*:4]=[*:5][*:6]=[c:7]1[N:8]=[C:10]2[C:11]
Sc1=[*][*]=[*][*]=c1N
CC=O
24
24
null
0
0
40
benzoxazole_arom-aldehyde
[c:1](-[OH1;$(Oc1ccccc1):2]):[c;r6:3](-[NH2:4]).[c:6]-[CH1;R0:5](=[OD1])>>[c:3]2:[c:1]:[o:2]:[c:5](-[c:6]):[n:4]@2
Y
[O:1][c:2]1[c:3][c:4][c:5][c:6][c:7]1[N:8].[O:9]=[C:10][c:11]2[c:12][c:13][c:14][c:15][c:16]2>>[O:1]3[c:2]1[c:3][c:4][c:5][c:6][c:7]1[N:8]=[C:10]3[c:11]2[c:12][c:13][c:14][c:15][c:16]2
Oc1ccccc1N
O=Cc1ccccc1
3
3
null
5,349,459,600
0.488923
41
benzoxazole_carboxylic-acid
[c;r6:1](-[OH1:2]):[c;r6:3](-[NH2:4]).[#6:6]-[C;R0:5](=[OD1])-[OH1]>>[c:3]2:[c:1]:[o:2]:[c:5](-[#6:6]):[n:4]@2
Y
[O:1][C:2]1=[*:3][*:4]=[*:5][*:6]=[C:7]1[N:8].[C:9][C:10](=[O:11])[O:12]>>[O:1]2[C:2]1=[*:3][*:4]=[*:5][*:6]=[C:7]1[N:8]=[C:10]2[C:9]
OC1=[*][*]=[*][*]=C1N
CC(=O)O
31
31
null
0
0
42
benzofuran
[*;Br,I;$(*c1ccccc1)]-[c:1]:[c:2]-[OH1:3].[CH1:5]#[C;$(C-[#6]):4]>>[c:1]1:[c:2]-[O:3]-[C:4]=[C:5]-1
Y
[I,Br:1][c:2]1[c:3][c:4][c:5][c:6][c:7]1[O:8].[C:9]#[C:10][C:11]>>[C:11][C:10]2=[C:9][c:2]1[c:3][c:4][c:5][c:6][c:7]1[O:8]2
[I,Br]c1ccccc1O
C#CC
49
49
null
116,769,636
0.010672
43
benzimidazole_derivatives_aldehyde
[c;r6:1](-[NH1;$(N-[#6]):2]):[c;r6:3](-[NH2:4]).[#6:6]-[CH1;R0:5](=[OD1])>>[c:3]2:[c:1]:[n:2]:[c:5](-[#6:6]):[n:4]@2
Y
[C:1][N:2][c:4]1=[*:5][*:6]=[*:7][*:8]=[c:9]1[N:10].[C:11][C:12]=[O:13]>>[C:1][N:2]2[c:4]1=[*:5][*:6]=[*:7][*:8]=[c:9]1[N:10]=[C:12]2[C:11]
CNc1=[*][*]=[*][*]=c1N
CC=O
8
8
null
0
0
44
benzimidazole_derivatives_carboxylic-acid/ester
[c;r6:1](-[NH1;$(N-[#6]):2]):[c;r6:3](-[NH2:4]).[#6:6]-[C;R0:5](=[OD1])-[#8;H1,$(O-[CH3])]>>[c:3]2:[c:1]:[n:2]:[c:5](-[#6:6]):[n:4]@2
N
null
null
null
null
null
The atomic correspondence between the product and reactants is unclear.
null
0
45
tetrazole_terminal
[CH0;$(C-[#6]):1]#[NH0:2]>>[C:1]1=[N:2]-N-N=N-1
N
null
null
null
null
null
The number and types of atoms in the product do not match those in the reactants.
null
0
46
heteroaromatic_nuc_sub
[c;!$(c1ccccc1);$(c1[n,c]c[n,c]c[n,c]1):1][Cl,F].[N;$(NC);!$(N=*);!$([N-]);!$(N#*);!$([ND3]);!$([ND4]);!$(N[c,O]);!$(N[C,S]=[S,O,N]):2]>>[c:1][N:2]
N
null
null
null
null
null
The number and types of atoms in the product do not match those in the reactants.
null
0
47
imidazole
[C;$(C([#6])[#6;!$([#6]Br)]):4](=[OD1])[CH;$(C([#6])[#6]):5]Br.[#7;H2:3][C;$(C(=N)(N)[c,#7]):2]=[#7;H1;D1:1]>>[C:4]1=[CH0:5][NH:3][C:2]=[N:1]1
Y
[C:1][C:2]([Br:3])[C:4](=[O:6])[C:5].[N:7][C:8]([C:9])=[N:10]>>[C:1][C:2]([N:7][C:8]([C:9])=[N:10]1)=[C:4]1[C:5]
CC([Br])C(=O)C
NC(C)=N
7
7
null
8,836
0.000001
48
nucl_sub_aromatic_ortho_nitro
[c;$(c1c(N(~O)~O)cccc1):1][Cl,F].[N;$(NC);!$(N=*);!$([N-]);!$(N#*);!$([ND3]);!$([ND4]);!$(N[c,O]);!$(N[C,S]=[S,O,N]):2]>>[c:1][N:2]
Y
[N:1](=[O:11])([O:12])[c:2]1[c:3][c:4][c:5][c:6][c:7]1[Cl,F:8].[N:9][C:10]>>[N:1](=[O:11])([O:12])[c:2]1[c:3][c:4][c:5][c:6][c:7]1[N:9][C:10]
N(=O)(O)c1ccccc1[Cl,F]
NC
11
11
null
6,345,361
0.00058
49
nucl_sub_aromatic_para_nitro
[c;$(c1ccc(N(~O)~O)cc1):1][Cl,F].[N;$(NC);!$(N=*);!$([N-]);!$(N#*);!$([ND3]);!$([ND4]);!$(N[c,O]);!$(N[C,S]=[S,O,N]):2]>>[c:1][N:2]
Y
[N:1](=[O:11])([O:12])[c:2]1[c:3][c:4][c:5]([Cl,F:8])[c:6][c:7]1.[N:9][C:10]>>[N:1](=[O:11])([O:12])[c:2]1[c:3][c:4][c:5]([N:9][C:10])[c:6][c:7]1
c1cc(N(=O)(O))ccc1[Cl,F]
NC
26
26
null
4,020,025
0.000367
50
Paal-Knorr pyrrole
[#6:5]-[C;R0:1](=[OD1])-[C;H1,H2:2]-[C;H1,H2:3]-[C:4](=[OD1])-[#6:6].[NH2;$(N-[C,N]);!$(NC=[O,S,N]);!$(N([#6])[#6]);!$(N~N~N):7]>>[C:1]1(-[#6:5])=[C:2]-[C:3]=[C:4](-[#6:6])-[N:7]-1
Y
[C:1][C:2](=[O:3])[C:4][C:5][C:6](=[O:8])[C:7].[N:9][C:10]>>[C:1][C:2]([N:9]1[C:10])=[C:4][C:5]=[C:6]1[C:7]
CC(=O)CCC(=O)C
NC
27
27
null
625
0
51
pyrazole
[#6;!$([#6](-C=O)-C=O):4]-[CH0:1](=[OD1])-[C;H1&!$(C-[*;!#6])&!$(C-C(=O)O),H2:2]-[CH0;R0:3](=[OD1])-[#6;!$([#6](-C=O)-C=O):5].[NH2:6]-[N;!H0;$(N-[#6]),H2:7]>>[C:1]1(-[#6:4])-[C:2]=[C:3](-[#6:5])-[N:7]-[N:6]=1
N
null
null
null
null
null
Two identical products appeared in the original literature, but the situation is unclear.
null
0
52
Schotten-Baumann_amide
[C;$(C=O):1][OH1].[N;$(N[#6]);!$(N=*);!$([N-]);!$(N#*);!$([ND3]);!$([ND4]);!$(N[O,N]);!$(N[C,S]=[S,O,N]):2]>>[C:1][N+0:2]
Y
[C:1][C:2](=[O:4])[O:3].[N:5][C:6]>>[C:1][C:2](=[O:4])[N:5][C:6]
CC(=O)O
NC
45
45
null
18,155,137,081
1.65932
53
tetrazole_connect_regioisomere_1
[CH0;$(C-[#6]):1]#[NH0:2].[C;A;!$(C=O):3]-[*;#17,#35,#53]>>[C:1]1=[N:2]-N(-[C:3])-N=N-1
N
null
null
null
null
null
The number and types of atoms in the product do not match those in the reactants.
null
0
54
tetrazole_connect_regioisomere_2
[CH0;$(C-[#6]):1]#[NH0:2].[C;A;!$(C=O):3]-[*;#17,#35,#53]>>[C:1]1=[N:2]-N=N-N-1(-[C:3])
N
null
null
null
null
null
The number and types of atoms in the product do not match those in the reactants.
null
0
55
3-nitrile-pyridine
[#6;!$([#6](-C=O)-C=O):4]-[CH0:1](=[OD1])-[C;H1&!$(C-[*;!#6])&!$(C-C(=O)O),H2:2]-[CH0;R0:3](=[OD1])-[#6;!$([#6](-C=O)-C=O):5]>>[c:1]1(-[#6:4]):[c:2]:[c:3](-[#6:5]):n:c(-O):c(-C#N):1
N
null
null
null
null
null
Two identical products appeared in the original literature, but the situation is unclear.
null
0
56
triaryl-imidazole
[C;$(C-c1ccccc1):1](=[OD1])-[C;D3;$(C-c1ccccc1):2]~[O;D1,H1].[CH1;$(C-c):3]=[OD1]>>[C:1]1-N=[C:3]-[NH1]-[C:2]=1
N
null
null
null
null
null
Elements not present in the reactants were introduced into the final product.
null
0
57
Wittig
[#6:3]-[C;H1,$([CH0](-[#6])[#6]);!$(CC=O):1]=[OD1].[Cl,Br,I][C;H2;$(C-[#6]);!$(CC[I,Br]);!$(CCO[CH3]):2]>>[C:3][C:1]=[C:2]
N
[C:1][C:2]=[O:3].[Cl,Br,I:4][C:5][C:6]>>[C:1][C:2]=[C:6][C:5]
null
null
null
null
Can't run with Rdkit.
null
0

SANQI

Directory Tree 

SANQI
├── Database
│   ├── bb
│   │   ├── bb_lsf.pkl
│   │   ├── bb_total.pkl
│   │   ├── ChemDiv_unique.pkl
│   │   ├── Enamine_unique.pkl
│   │   └── LC_unique.pkl
│   ├── other_database
│   │   ├── fda_frag_total.pkl
│   │   ├── fda_total.pkl
│   │   ├── np_frag_total.pkl
│   │   └── np_total.pkl
│   ├── qubo_sample
│   │   ├── qubo_pick_NP.pkl
│   │   ├── qubo_pick_QED.pkl
│   │   └── qubo_pick_SS.pkl
│   ├── random_sample
│   │   ├── random_1E4.pkl
│   │   ├── random_1E5.pkl
│   │   └── random_1E6.pkl
│   └── reaction
│       └── reaction.csv
├── README.md
├── Script
│   ├── combination_G.py
│   ├── environment.yml
│   ├── G_info.py
│   ├── NP_Score
│   │   ├── npscorer.py
│   │   ├── publicnp.model.gz
│   │   └── README
│   ├── other.py
│   ├── qubo_pick.py
│   └── score.py
└── version_manager.sh

INSTALL

Create the environment 

conda env create -f environment.yml
conda activate SANQI

RUNNING 

cd Script
python qubo_pick.py
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