data_idx
int64 0
99
| step_idx
int64 0
20
| smiles
stringlengths 2
4.97k
|
|---|---|---|
4
| 16
|
O=C(Cc1ccc(Cl)cc1)NC(=S)N1CCOCC1
|
4
| 17
|
O=C(Cc1ccc(Cl)cc1)NC(=S)N1CCOCC1
|
4
| 18
|
O=C(Cc1ccc(Cl)cc1)NC(P(=O)(O)O)P(=O)(O)O
|
4
| 19
|
O=C(Cc1ccc(Cl)cc1)NC(P(=O)(O)O)P(=O)(O)O
|
4
| 20
|
O=C(Cc1ccc(Cl)cc1)NC(P(=O)(O)O)P(=O)(O)O
|
5
| 0
|
Oc1cccc(CS)c1
|
5
| 1
|
Oc1ccccc1Cn1ccnc1
|
5
| 2
|
Oc1ccccc1Cn1ccnc1
|
5
| 3
|
Oc1ccccc1Cn1ccnc1
|
5
| 4
|
Oc1ccccc1Cn1ccnc1
|
5
| 5
|
Oc1c(Cl)cccc1Cn1ccnc1
|
5
| 6
|
Oc1c(Cl)cccc1Cn1ccnc1
|
5
| 7
|
Oc1c(Cl)cccc1Cn1ccnc1
|
5
| 8
|
Oc1c(Cl)cccc1Cn1ccnc1
|
5
| 9
|
Oc1c(Cl)cccc1Cn1ccnc1
|
5
| 10
|
CNCc1c(Cl)cccc1SC
|
5
| 11
|
CNCc1c(Cl)cccc1SC
|
5
| 12
|
CNCc1c(Cl)cc(C)cc1SC
|
5
| 13
|
CNCc1cccc(Cl)c1
|
5
| 14
|
CNCc1cccc(Cl)c1
|
5
| 15
|
CNCc1cccc(Cl)c1OCc1ccccc1
|
5
| 16
|
CNCc1cc(Cl)c(OCc2ccccc2)cc1Cl
|
5
| 17
|
CNCc1cc(Cl)c(OCC2CCNCC2)cc1Cl
|
5
| 18
|
CNCc1cc(Cl)c(OCCN2CCNCC2)cc1Cl
|
5
| 19
|
CNCc1cc(Cl)c(OCCN2CCNCC2)cc1Cl
|
5
| 20
|
CNCc1cc(Cl)c(OCCN2CCN(C)CC2)cc1Cl
|
6
| 0
|
CCOC(=O)c1ccc(NC(=O)CSc2ccccc2)cc1
|
6
| 1
|
CCOC(=O)CC(NC(=O)c1ccccc1)c1ccccc1
|
6
| 2
|
CCOC(=O)CC(NC(=O)c1ccccc1)c1ccccc1
|
6
| 3
|
CCOC(=O)CC(NC(=O)c1ccccc1)c1c(OC)cc(OC)c(OC)c1OC
|
6
| 4
|
CCCCOC(=O)c1ccccc1NC(C)=O
|
6
| 5
|
CCCCOC(=O)c1ccccc1NC(=O)C(C)C
|
6
| 6
|
CCCCOC(=O)c1ccccc1NC(=O)C(C)C
|
6
| 7
|
CCCCOC(=O)c1ccccc1NC(=O)C(C)C
|
6
| 8
|
CCCCOC(=O)c1ccccc1NC(=O)C(C)C
|
6
| 9
|
CCCCOC(=O)c1ccccc1NC(=O)C(N)C(C)C
|
6
| 10
|
CCCCOC(=O)c1ccccc1NC(=O)c1ccccc1O
|
6
| 11
|
CCCCOC(=O)C(C)NC(=O)Nc1cc(Cl)cc(Cl)c1S(N)(=O)=O
|
6
| 12
|
CCCCOC(=O)C(C)NC(=O)Nc1c(Cl)cc(Cl)c(Cl)c1S(N)(=O)=O
|
6
| 13
|
CCCCC(=O)Nc1ccc2c(ncn2C(C)=O)c1OC(C)=O
|
6
| 14
|
CCCCC(=O)NC(NC(=O)c1cccc(S(C)(=O)=O)c1)c1ccccc1OC
|
6
| 15
|
CCCCC(=O)NC(NC(=O)c1cccc(S(C)(=O)=O)c1)c1cc(OC)c(OC)cc1OC
|
6
| 16
|
CCCCC(=O)NC(NC(=O)c1cccc(S(C)(=O)=O)c1)c1cc(OC)c(OC)c(OC)c1
|
6
| 17
|
CCCCC(=O)NC(NC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(Cl)(Cl)Cl
|
6
| 18
|
CCCCC(=O)NC(NC(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1ccc(OC)cc1
|
6
| 19
|
CCCCC(=O)Nc1cc(Oc2c(C)cc(C(=O)O)cc2C)ccc1S(C)(=O)=O
|
6
| 20
|
CCCCC(=O)Nc1cc(Oc2ccc(NC(=O)C(C)(C)C)cc2)ccc1O
|
7
| 0
|
O=C(C=Cc1ccccc1)C=Cc1ccc(F)cc1
|
7
| 1
|
O=C(C=Cc1ccccc1)C=Cc1ccc(F)cc1
|
7
| 2
|
O=C(C=Cc1ccccc1)C=Cc1ccc(F)cc1
|
7
| 3
|
O=C(C=Cc1ccc(F)cc1)C=Cc1c[nH]c2ccccc12
|
7
| 4
|
O=C(C=Cc1ccc(F)cc1)C=Cc1c[nH]c2ccccc12
|
7
| 5
|
O=C(C=Cc1ccc(F)cc1)C=Cc1c[nH]c2ccccc12
|
7
| 6
|
O=C(C=Cc1ccc(F)cc1)NCCCN1CCCC1=O
|
7
| 7
|
O=C(C=Cc1ccc(F)cc1)NCCCN1CCCC1=O
|
7
| 8
|
O=C(C=Cc1ccc(F)cc1)NCCCN1CCCC1=O
|
7
| 9
|
O=C(C=Cc1ccc(F)cc1)NCCCN1CCCC1=O
|
7
| 10
|
O=C(C=Cc1ccc(F)cc1)NCC(=O)NC1CCCC1
|
7
| 11
|
O=C(C=Cc1ccc(F)cc1)NCC(=O)NC1CCCC1
|
7
| 12
|
O=C(C=Cc1ccc(F)cc1)NCC(=O)NC1CCc2ccccc21
|
7
| 13
|
O=C(C=Cc1ccc(F)cc1)NCC(=O)NC1CCc2ccccc21
|
7
| 14
|
O=C(C=Cc1ccc(F)cc1)NCC(=O)NC1c2ccccc2-c2ccccc21
|
7
| 15
|
O=C(C=Cc1ccc(F)cc1)NCC(=O)NCc1ccc2c(c1)OCO2
|
7
| 16
|
O=C(C=Cc1ccc(F)cc1)CC(=O)NCCN1C(=O)c2ccccc2C1=O
|
7
| 17
|
O=C(C=Cc1ccc(F)cc1)CC(=O)NCCN1C(=O)c2ccccc2C1=O
|
7
| 18
|
O=C(Cc1ccc(F)cc1)NCC(=O)NC1c2ccccc2CC1O
|
7
| 19
|
O=C(Cc1ccc(F)cc1)NCC(=O)NC1c2ccccc2CC1O
|
7
| 20
|
O=C(Cc1ccc(F)cc1)NCC(=O)NC1c2ccccc2CC1O
|
8
| 0
|
O=C1C(O)=C(O)C(NCc2ccccc2)=CC1O
|
8
| 1
|
O=C1C(O)=C(O)C(NCc2ccccc2)=CC1O
|
8
| 2
|
Oc1c(NCc2ccccc2)c(O)c2ccccc2c1O
|
8
| 3
|
Oc1c(NCc2ccccc2)c(O)c2ccccc2c1O
|
8
| 4
|
Oc1c(NC(c2ccccc2)c2ccccc2)c(O)c2ccccc2c1O
|
8
| 5
|
Oc1c(NC(c2ccccc2)c2ccccc2)c(O)c2ccccc2c1O
|
8
| 6
|
Oc1c(NC(c2ccccc2)c2ccccc2)c(O)c2ccccc2c1O
|
8
| 7
|
O=C(O)C(Cc1ccccc1)Nc1c(O)c(O)c2ccccc2c1O
|
8
| 8
|
O=C(O)C(Cc1ccccc1)Nc1c(O)c(O)c2ccccc2c1O
|
8
| 9
|
Oc1c(O)c(CNC(c2ccccc2)c2ccccc2)c2ccccc2c1O
|
8
| 10
|
Oc1c(O)c(CNC(c2ccccc2)c2ccccc2)c2c(O)cccc2c1O
|
8
| 11
|
Oc1ccccc1NC(=S)NCc1c(O)c(O)c(O)c2ccccc12
|
8
| 12
|
Oc1ccccc1NC(=S)NCc1c(O)c(O)c(O)c2ccccc12
|
8
| 13
|
Oc1ccccc1NC(=S)NCc1c(O)c(O)c(O)c2ccccc12
|
8
| 14
|
COc1ccc(OC)c2c(OC)c(Nc3ccccc3C(N)=O)c(O)c(OC)c12
|
8
| 15
|
COc1c(O)c(Nc2ccccc2OC(C)C)c(CC=C(C)C)c2c(OC)c3c(cc12)OCO3
|
8
| 16
|
COc1c(O)c(Nc2ccccc2OC(C)C)c(CC=C(C)C)c2c(OC)c3c(cc12)OCO3
|
8
| 17
|
COc1c(O)c(Nc2ccccc2OC(C)C)c(CC=C(C)C)c2c(OC)c3c(cc12)OCO3
|
8
| 18
|
COc1c(NC(C)=O)c(OCc2cccc(OC(F)(F)F)c2)c2ccoc2c1Oc1cccc(C(N)=O)c1
|
8
| 19
|
COc1ccc(COc2c(NC(C)=O)c(OC)c(OC)c3c(OC)ccc(OC)c23)cc1
|
8
| 20
|
CNCC(O)C(O)C(O)C(O)COc1cc2c(cc1OC)OC(c1ccc(O)cc1)CC2
|
9
| 0
|
Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2ccccc12
|
9
| 1
|
Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2ccccc12
|
9
| 2
|
Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2ccccc12
|
9
| 3
|
Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2ccccc12
|
9
| 4
|
Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2ccccc12
|
9
| 5
|
Cc1nc(N2CCN(CCO)CC2)nc2ccccc12
|
9
| 6
|
Cc1nc(N2CCN(CCO)CC2)nc2ccccc12
|
9
| 7
|
Cc1nc(N2CCN(CCO)CC2)nc2ccccc12
|
9
| 8
|
Cc1nc(NC2=NCCCN2)nc2ccc(O)cc12
|
9
| 9
|
Cc1nc(NC2=NCCCN2)nc2ccc(OCc3ccccc3)cc12
|
9
| 10
|
Cc1nc(NC2=NCCCN2)nc2ccc(OCc3ccccc3)cc12
|
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