data_idx
int64 0
99
| step_idx
int64 0
20
| smiles
stringlengths 2
4.97k
|
|---|---|---|
33
| 7
|
Cc1cnc2c(c1OC1CCC(F)CC1)C(O)C(O)C1(CC(O)(CO)C1)O2
|
33
| 8
|
Cc1cnc2c(c1OC1CCC(F)CC1)C(O)C(O)C1(CC(O)(CO)C1)O2
|
33
| 9
|
Cc1cnc2c(c1OC1CCC(F)CC1)C(O)C(O)C1(CC(O)(CO)C1)O2
|
33
| 10
|
Cc1c(OC2CC(C)(C)CC3(CCCCC3)C2)nc(OC2CCC(O)CC23CCCC2(CCCCC2)C3)c(OC2CC3(CCCCC3)CCC2O)c1OC1CCC(F)CC1
|
33
| 11
|
Cc1cnccc1Oc1ncnc(O)c1N(C)C
|
33
| 12
|
Cc1cnccc1Oc1ncnc(OC(C)C)c1C
|
33
| 13
|
Cc1c(OC2CCCCC23CCC(O)(CO)CC3)nc2ccnc(N(C)C(=O)OC(C)(C)C)c2c1OC1CCC(O)(c2ccccc2)CC12CCCC1(CCC(O)(C(=O)O)CC1)C2
|
33
| 14
|
Cc1c(OC2CCCCC23CCC(O)(CO)CC3)nc2ccnc(N(C)C(=O)OC(C)(C)C)c2c1OC1CCC(O)(c2ccccc2)CC12CCCC1(CCC(O)(C(=O)O)CC1)C2
|
33
| 15
|
Cc1c(OC2CCCCC23CCC(O)(CO)CC3)nc(Oc2cccc(OC(F)(F)F)c2)c(OC2CCCCC23CCC(O)(CO)CC3)c1OC1CCCCC12CCC(O)(C(F)(F)F)CC2
|
33
| 16
|
Cc1c(OC2C(O)C(Oc3cccc(F)c3)OC(OC(C)C)C2O)nc2ccccc2c1C
|
33
| 17
|
Cc1c(OC2C(O)C(Oc3cccc(F)c3)OC(OC(C)C)C2O)nc2ccccc2c1C
|
33
| 18
|
Cc1c(OC2C(O)C(OC(C)C)OC(Oc3cccc(F)c3)C2OC(=O)c2ccccc2)nc2ccccc2c1C
|
33
| 19
|
Cc1c(OC2C(O)C(OC(C)C)OC(Oc3cccc(F)c3)C2OC(=O)c2ccccc2)nc2ccccc2c1C
|
33
| 20
|
Cc1c(OC(F)(F)F)nc2ccccc2c1Oc1ccc2c(N(C)C)nccc2c1
|
34
| 0
|
CN(C)C(=O)C1CCCC1Cc1nnc(SCC2CCCC2)o1
|
34
| 1
|
CN(C)C(=O)C1CCCC1Cc1noc(C2CCCC2)n1
|
34
| 2
|
CN(C)C(=O)C1C2C=CC(C2)C1C(=O)NCCc1cnc[nH]1
|
34
| 3
|
CN(C)C(=O)C1C2C=CC(C2)C1C(=O)NCCc1cnc[nH]1
|
34
| 4
|
CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2ccccn2)CC1
|
34
| 5
|
CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2ccccn2)CC1
|
34
| 6
|
CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2ccccn2)CC1
|
34
| 7
|
CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2ccccn2)CC1
|
34
| 8
|
CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2ccccn2)CC1
|
34
| 9
|
CN(C)C(=O)C1CCCC1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
|
34
| 10
|
CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
|
34
| 11
|
CN(C)C(=O)C1C2C=CC3(C2)OC13C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
|
34
| 12
|
CN(C)C(=O)CC1CC2(CCN(C(=O)CCCN3CCN(c4ccccn4)CC3)CC2)c2ccccc21
|
34
| 13
|
CN(C)C(=O)CC1CC2(CCN(C(=O)CCCn3nnc(-c4ccco4)n3)CC2)c2ccccc21
|
34
| 14
|
CN(C)C(=O)CC12CN(Cc3ccoc3)CC1CC1(CCN(C(=O)CCCNC(=O)C3CCC(O)CC3)CC1)C2
|
34
| 15
|
CN(C)C(=O)CCCn1ccc2nc(CCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1=O
|
34
| 16
|
CN(C)C(=O)CCCn1ccc2nc(CCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1=O
|
34
| 17
|
CN(C)C(=O)CCCn1ccc2nc(CCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1=O
|
34
| 18
|
CN(C)C(=O)CCCn1ccc2nc(CCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1=O
|
34
| 19
|
CS(=O)(=O)CC(=O)NCCC(=O)N1CCC(CNC(=O)c2nc3cc(F)ccc3o2)CC1
|
34
| 20
|
CS(=O)(=O)CC(=O)NCCC(=O)N1CCC(CNC(=O)c2nc3cc(F)ccc3o2)CC1
|
35
| 0
|
O=C(c1ccccc1CN1CCN(Cc2ccccc2)CC1)N1CCCCCCC1
|
35
| 1
|
O=C(c1ccccc1CN1CCN(Cc2ccccc2)CC1)N1CCCCCCC1
|
35
| 2
|
O=C(CC1C(=O)NCCN1Cc1ccc2ccccc2c1)NCc1ccccc1
|
35
| 3
|
O=C(CC1C(=O)NCCN1Cc1ccc2ccccc2c1)NCc1ccccc1
|
35
| 4
|
O=C(CC1C(=O)NCCN1Cc1ccc2ccccc2c1)NCc1ccccc1
|
35
| 5
|
O=C(CC1C(=O)NCCN1Cc1ccc2ccccc2c1)NCc1ccccc1
|
35
| 6
|
O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccncc1
|
35
| 7
|
O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
|
35
| 8
|
O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
|
35
| 9
|
O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
|
35
| 10
|
O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
|
35
| 11
|
O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1
|
35
| 12
|
O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1
|
35
| 13
|
O=C(Cc1cccc(Nc2ncnc3ccc(S(=O)(=O)N4CCOCC4)cc23)c1)NCCc1ccccc1
|
35
| 14
|
O=C(CCCN1CCN(c2cccc3c(=O)cc(N4CCOCC4)oc23)CC1)NCc1ccccc1Cl
|
35
| 15
|
O=C(CCCN1CCN(c2cccc3c(=O)cc(N4CCOCC4)oc23)CC1)NCc1ccc2ccccc2c1
|
35
| 16
|
O=C(CCCN1CCN(c2cccc3c(=O)cc(N4CCOCC4)oc23)CC1)NCc1ccc2ccccc2c1
|
35
| 17
|
O=C(CCCN1CCN(c2cccc3c(=O)cc(N4CCOCC4)oc23)CC1)NCc1ccc2ccccc2c1
|
35
| 18
|
O=C(CCCN1CCN(c2cccc3c(=O)cc(N4CCOCC4)oc23)CC1)NCc1ccc2ccccc2c1
|
35
| 19
|
O=C(CCCN1CCN(c2cccc(NC(=O)c3cccc(Cl)c3)c2)CC1)NCCc1c[nH]c2ccccc12
|
35
| 20
|
O=C(CCCN1CCN(c2cccc(NC(=O)c3cccc(Cl)c3)c2)CC1)NCCc1c[nH]c2ccccc12
|
36
| 0
|
Cc1ccc(-c2csnn2)cc1
|
36
| 1
|
Cc1ccc(-c2csnn2)cc1
|
36
| 2
|
Cc1ccc(-c2csnn2)cc1
|
36
| 3
|
Cc1ccc(-c2csnn2)cc1
|
36
| 4
|
Cc1ccc(-c2csnn2)cc1Cl
|
36
| 5
|
Cc1ccc(-c2csnn2)cc1Cl
|
36
| 6
|
Cc1ccc(-c2csnn2)cc1Cl
|
36
| 7
|
Cc1ccc(-c2csnn2)cc1Cl
|
36
| 8
|
Cc1ccc(-c2nnsc2Cl)cc1
|
36
| 9
|
Cc1ccc(-c2nnsc2Cl)cc1F
|
36
| 10
|
Cc1ccc(C=CC#N)cc1Cl
|
36
| 11
|
Cc1ccc(C=CC#N)cc1F
|
36
| 12
|
Cc1ccc(C=CC#N)cc1F
|
36
| 13
|
Cc1ccc(C=CC(=O)O)cc1Cl
|
36
| 14
|
Cc1ccc(C=CC(=O)O)cc1Cl
|
36
| 15
|
Cc1ccc(C=CC(=O)O)cc1Cl
|
36
| 16
|
Cc1ccc(C=CC(=O)O)cc1Cl
|
36
| 17
|
NCCc1ccc(Oc2cc(Cl)cc(Cl)c2)cc1F
|
36
| 18
|
NCCc1ccc(Oc2cc(Cl)cc(Cl)c2)cc1F
|
36
| 19
|
NCCc1ccc(OC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
|
36
| 20
|
NCCc1ccc(OC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
|
37
| 0
|
COc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCOCC1
|
37
| 1
|
COc1ccc(C(C#N)c2ccccc2)cc1Cl
|
37
| 2
|
COc1ccc(C(C#N)(c2ccccc2)c2ccccc2)cc1
|
37
| 3
|
COc1ccc(C(C#N)(c2ccccc2)c2ccccc2)cc1
|
37
| 4
|
COc1ccc(C(C#N)(c2ccccc2)c2ccccc2)cc1
|
37
| 5
|
COc1ccc(C(C#N)(c2ccccc2)c2ccccc2)cc1
|
37
| 6
|
COc1cccc(C(C)(C)c2csc(C)c2)c1
|
37
| 7
|
COc1cccc(C(C)(C)c2csc(C)c2)c1
|
37
| 8
|
COc1cccc(C(C)(C)c2csc(C)c2)c1OC
|
37
| 9
|
COc1cccc(C(C)(C)c2csc(-c3ccccc3)c2)c1
|
37
| 10
|
COc1cccc(C(C)(C)C)c1OC(=O)c1ccc(Cl)cc1
|
37
| 11
|
COc1cccc(C(C)(C)C)c1OC(=O)c1ccc(Cl)cc1
|
37
| 12
|
COc1ccccc1C(C)(C)c1csc(-c2ccc(O)cc2)c1
|
37
| 13
|
COc1ccc(-c2cc(C(C)(C)c3ccccc3OC)cs2)cc1
|
37
| 14
|
COc1ccc(-c2cc(C(C)(C)c3ccccc3OC)cs2)cc1
|
37
| 15
|
COc1ccccc1C(C)(C)c1ccc(OC(C)C)c(C#N)c1
|
37
| 16
|
COc1ccccc1C(C)(C)c1ccc(OC(=O)c2cccnc2)c([N+](=O)[O-])c1
|
37
| 17
|
COc1ccccc1C(C)(C)c1ccc(OC(=O)c2ccc(Cl)s2)cc1
|
37
| 18
|
COc1cc2c(cc1C(C)(C)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)C=CC(C)(C)O2
|
37
| 19
|
COc1ccccc1C(C)(C)c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(C)c1
|
37
| 20
|
COc1ccccc1C(C)(C)c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1
|
38
| 0
|
COC1=CC(=O)c2[nH]c(C)cc2C1=O
|
38
| 1
|
COc1cc(CCC=O)c(O)cc1O
|
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