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
|
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