Datasets:
chao1224
/
GraphCG

Dataset card Data Studio Files
xet
 Community
1
data_idx
int64
0
99
step_idx
int64
0
20
smiles
stringlengths
2
4.97k
28
12
CCOC(=O)N(C(=O)c1ccccc1OC)C1C=CS(=O)(=O)C1
28
13
CCOC(=O)N(C(=O)c1ccccc1OC)C1C=CS(=O)(=O)C1
28
14
CCOC(=O)N(C(=O)OCC)c1ccccc1S(=O)(=O)Nc1ccccc1Br
28
15
CCOC(=O)N(C(=O)OCC)c1c2ccoc2cc2oc3ccccc3c(=O)c12
28
16
CCOC(=O)N(C(=O)OCC)c1c2ccoc2cc2oc3ccccc3c(=O)c12
28
17
CCOC(=O)N(C(=O)OCC)c1c2ccoc2cc2oc3cccc(OC)c3c(=O)c12
28
18
CCOC(=O)N(C(=O)OCC)c1ccccc1NC(=O)c1cc(OC)c(OC)c(OC)c1
28
19
CCOC(=O)N(C(=O)OCC)c1ccccc1NC(=O)c1cc(OC)c(OC)c(OC)c1
28
20
CCOC(=O)N(C(=O)OCC)c1ccccc1NC(=O)c1cc(OC)c(OC)c(OC)c1
29
0
COc1cccc2[nH]c3ccccc3c(=O)c12
29
1
COc1cccc2[nH]c3ccccc3c(=O)c12
29
2
COc1cccc2[nH]c3ccccc3c(=O)c12
29
3
COc1ccc(OC)c2c1SCCC2=O
29
4
COc1ccc(OC)c2c(=O)c3ccccc3sc12
29
5
COc1cc(OC)c2c(=O)[nH]c3ccccc3c2c1
29
6
COc1cc(OC)c2c(=O)[nH]c3ccccc3c2c1
29
7
COc1cc(OC)c2c(=O)[nH]c3ccccc3c2c1
29
8
COc1cc(OC)c2c(=O)[nH]c3ccccc3c2c1
29
9
COc1cc2c(c(OC)c1)C(=O)N(C)C(=O)C2
29
10
COc1cc2c(=O)[nH]c3ccc4c(c3c2cc1OC)OCO4
29
11
COc1cc2c(=O)n(-c3ccc4c(c3)OCO4)c3ccccc3c2cc1OC
29
12
COc1cc2c(=O)n(-c3ccc4c(c3)OCO4)c3ccccc3c2cc1OC
29
13
COc1cc2c(=O)n(-c3ccc4c(c3)OCO4)c3ccccc3c2cc1OC
29
14
COc1cc2c(=O)n(-c3ccc4c(c3)OCO4)c3ccccc3c2cc1OC
29
15
COc1cc2c(=O)n(-c3ccc4c(c3)OCO4)c3ccccc3c2cc1OC
29
16
COc1cc2c(=O)n(-c3ccc4c(c3)OCO4)c3ccccc3c2cc1OC
29
17
COc1cc2c(=O)n(-c3ccc4c(c3)OCO4)c3cc4c(cc3c2cc1OC)OCO4
29
18
COc1cc2c(=O)n(-c3ccc4c(c3)OCO4)c3cc4c(cc3c2cc1OC)OCO4
29
19
COc1cc2c(=O)n(-c3ccc4c(c3)OCO4)c3cc4c(cc3c2cc1OC)OCO4
29
20
COc1cc2c(=O)n(-c3ccc4c(c3)OCO4)c3cc4c(cc3c2cc1OC)OCO4
30
0
CC(C)(C)C(=O)NC(Cc1ccccc1)C(=O)O
30
1
CC(C)(C)C(=O)NC(Cc1ccccc1)C(=O)O
30
2
CC(C)(C)C(=O)NC(Cc1ccccc1)C(=O)O
30
3
CC(C)(C)C(=O)NC(Cc1ccccc1)C(=O)O
30
4
CC(C)(C)C(=O)NC(Cc1ccccc1)C(=O)O
30
5
CC(C)(C)C(=O)NC(Cc1ccccc1)C(=O)O
30
6
CC(C)(C)C(=O)NC(Cc1ccccc1)C(=O)O
30
7
CC(C)(C)C(=O)NC(Cc1ccccc1)C(=O)O
30
8
CC(C)(C)C(=O)NC(Cc1ccccc1)C(=O)O
30
9
CC(C)(C)C(=O)NC(Cc1ccccc1)C(=O)O
30
10
CC(C)(C)C(=O)NC(=S)NCc1ccccc1
30
11
CC(C)(C)C(=O)NC(=S)NCc1ccccc1
30
12
CC(C)(C)C(=O)NC(=S)NCc1ccccc1
30
13
CC(C)(C)C(=O)NC(=S)NCc1ccccc1
30
14
CC(C)(C)C(=O)NC(=S)NCCc1ccccc1
30
15
CC(C)(C)C(=O)NC(=S)NCCc1ccccc1
30
16
CC(C)(C)C(=O)NC(=S)NCCc1ccccc1
30
17
CC(C)(C)C(=O)NC(=S)NCCc1ccccc1
30
18
CC(C)(C)C(=O)NC(CC(N)=O)C(=O)O
30
19
CC(C)(C)C(=O)C(N)C(=O)NCC(=O)O
30
20
CC(C)(C)C(=O)C(N)C(=O)NC(Cc1ccccc1)C(=O)O
31
0
OCCN=Cc1ccco1
31
1
OCCN=Cc1ccco1
31
2
OCC=NCCO
31
3
COCCn1nnnc1SCc1ccccc1
31
4
COCCn1nnnc1SCc1ccccc1
31
5
COCCN=C(S)NCc1cccnc1
31
6
COCCN=C(S)NCc1cccnc1
31
7
C=CCNC(=O)CSCc1ccccc1
31
8
C=CCNC(=O)CSCc1ccccc1
31
9
C=CCNC(=O)CSCc1ccccc1
31
10
C=CCNC(=S)NCc1ccco1
31
11
C=CCNC(=S)NCCSc1ccccc1
31
12
C=CCNC(=S)NCCSc1ccccc1
31
13
C=CCNC(=S)NCCSc1ccccc1
31
14
C=CCNC(=S)NCCSc1ccccc1
31
15
C=CCNC(=O)CSCCOC
31
16
C=CCNC(=O)CSCCOC
31
17
C=CCNC(=O)CSCCOc1ccccc1
31
18
C=CCNC(=O)COc1cccc2ccccc12
31
19
C=CCNC(=O)COc1ccc(OC)c2ccccc12
31
20
C=CCNC(=O)COc1ccc(OC)c2ccccc12
32
0
O=[N+]([O-])c1cccs1
32
1
O=[N+]([O-])c1cccs1
32
2
O=[N+]([O-])c1cccs1
32
3
O=[N+]([O-])c1cccs1
32
4
O=[N+]([O-])c1cccs1
32
5
O=[N+]([O-])c1cccs1
32
6
O=[N+]([O-])c1cccs1
32
7
O=[N+]([O-])c1cccs1
32
8
O=[N+]([O-])c1ccc(O)s1
32
9
O=[N+]([O-])c1ccccc1OC(F)F
32
10
O=[N+]([O-])c1ccccc1OC(F)F
32
11
O=[N+]([O-])c1ccccc1OC(F)F
32
12
O=[N+]([O-])c1ccccc1OC(F)(F)F
32
13
O=[N+]([O-])c1ccccc1OC(F)(F)F
32
14
O=[N+]([O-])c1ccccc1OC(F)(F)F
32
15
O=[N+]([O-])c1ccccc1OC(F)(F)F
32
16
O=[N+]([O-])c1ccccc1OC(F)(F)F
32
17
O=[N+]([O-])c1c(OC(F)(F)F)ccc2c1OC(N1CCCCC1)C=C2
32
18
CN(C)c1c(OC(=O)c2ccsc2)cccc1OC(F)F
32
19
CN(C)c1ccccc1OC(=O)C(=NO)c1cccnc1
32
20
CN(C)c1c(C(=O)OC2CCC(C)(N)CC2)c(O)c2ccccc2c1OC(=O)N1CCNCC1
33
0
Cc1cnc2ccnc(O)c2c1
33
1
Cc1cnc2ccnc(O)c2c1
33
2
Cc1cnc2ccnc(O)c2c1
33
3
Cc1cnc2ccnc(O)c2c1
33
4
Cc1cnc2ccnc(OC(C)C)c2c1
33
5
Cc1cnc2ccnc(OC(C)C)c2c1
33
6
Cc1cnc2ccnc(OC(C)C)c2c1