data_idx
int64 0
99
| step_idx
int64 0
20
| smiles
stringlengths 2
4.97k
|
|---|---|---|
14
| 6
|
CN(C)CCC1CCN(C)C1
|
14
| 7
|
CN(C)CCCN1CCCCCCC1
|
14
| 8
|
CN(C)CCCN1CCCCCCC1
|
14
| 9
|
CN(C)CCCN1CCCCCCC1
|
14
| 10
|
CN(C)CCCn1sc2ccccc2c1=O
|
14
| 11
|
CN(C)CCCn1sc2ccccc2c1=O
|
14
| 12
|
CN(C)CCCn1sc2ccccc2c1=O
|
14
| 13
|
CN(C)CCCN1C(=O)c2ccccc2S1(=O)=O
|
14
| 14
|
CN(C)CCCN1C(=O)c2ccccc2S1(=O)=O
|
14
| 15
|
CN(C)CCCN1C(=O)c2ccccc2S1(=O)=O
|
14
| 16
|
CN(C)CCCN1C(=O)c2ccccc2S1(=O)=O
|
14
| 17
|
CN(C)CCCN1C(=O)c2ccccc2S1(=O)=O
|
14
| 18
|
CN(C)CCCN1C(=O)c2ccccc2S1(=O)=O
|
14
| 19
|
CN(C)CCCN1C(=O)c2c(Cl)cccc2S1(=O)=O
|
14
| 20
|
CN(C)CCCN1C(=O)c2c(Cl)cccc2S1(=O)=O
|
15
| 0
|
COC(=O)C(CCCNC(=N)N)NC1=NCCN1
|
15
| 1
|
COC(=O)C(CCCNC(=N)N)NC(=O)c1ccccc1
|
15
| 2
|
COC(=O)CCC(=O)NCc1nc2ccccc2[nH]1
|
15
| 3
|
COC(=O)CCC(=O)NCc1nc2ccccc2[nH]1
|
15
| 4
|
COC(=O)CCC(=O)NCc1nc2ccccc2[nH]1
|
15
| 5
|
COC(=O)CCC(=O)NCc1nc2ccccc2[nH]1
|
15
| 6
|
COC(=O)CCC(=O)NCCN1CCN(c2ccccc2)CC1
|
15
| 7
|
COC(=O)CCC(=O)NCCN1CCN(c2ccccc2)CC1
|
15
| 8
|
COC(=O)CCC(=O)NCCN1CCN(c2ccccc2)CC1
|
15
| 9
|
COC(=O)CCC(NC(=O)Cn1c(C)nc2ccccc21)C(=O)OC
|
15
| 10
|
COC(=O)CCC(NC(=O)CNC(=O)c1ccc(C)cc1)C(=O)OC
|
15
| 11
|
COC(=O)CCC(NC(=O)CNC(=O)c1ccc(C)cc1)C(=O)OC
|
15
| 12
|
COC(=O)CCC(NC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)C(=O)OC
|
15
| 13
|
COC(=O)CCC(NC(=O)CNC(=O)c1ccc(C(=N)N)cc1)C(=O)OC
|
15
| 14
|
COC(=O)CCC(NC(=O)CNC(=O)c1ccc(C(=N)N)cc1)C(=O)OC
|
15
| 15
|
COC(=O)CCCC(=O)Nc1ccc(Nc2nc3ccccc3[nH]2)cc1
|
15
| 16
|
COC(=O)CCCC(=O)Nc1ccc(Nc2nc3ccc(C)cc3[nH]2)cc1
|
15
| 17
|
COC(=O)CCCC(=O)Nc1ccc(NC(=O)CSc2ccc(C)cc2)cc1
|
15
| 18
|
COC(=O)CCCCCNC(=O)Nc1ccc(SC(F)(F)F)cc1
|
15
| 19
|
COC(=O)CCCCCNC(=O)Nc1ccc(SC(F)(F)F)cc1
|
15
| 20
|
COC(=O)CCCCCNC(=O)Nc1ccc(Sc2ccc(C(F)(F)F)cc2)cc1
|
16
| 0
|
CCOc1cccc(-c2cnn(C)c2)c1
|
16
| 1
|
CCOc1cccc(-c2cnn(C)c2)c1
|
16
| 2
|
CCOc1cccc(-c2cnn(C)c2)c1
|
16
| 3
|
CCOc1cccc(-c2cnn(C)c2)c1
|
16
| 4
|
CCOc1ccccc1-c1cn(-c2ccccc2)nc1C
|
16
| 5
|
CCOc1ccccc1-c1cn(-c2ccccc2)nc1-c1cccnc1
|
16
| 6
|
CCOc1ccccc1-c1cnn(-c2c(F)cccc2F)c1
|
16
| 7
|
CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
|
16
| 8
|
CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
|
16
| 9
|
CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
|
16
| 10
|
CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
|
16
| 11
|
CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
|
16
| 12
|
CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C#N
|
16
| 13
|
CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C#N
|
16
| 14
|
CCOc1cc2c(cc1-c1nn(-c3c(F)cccc3F)cc1C(=O)O)OCO2
|
16
| 15
|
CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C(=O)OC
|
16
| 16
|
CCOc1ccccc1-c1nn(C)c2c1C(=O)SCC(C)(C)N2
|
16
| 17
|
CCOc1ccccc1C(=O)n1nc2cc(Cl)ccc2c1Oc1c(F)cccc1F
|
16
| 18
|
CCOc1ccccc1C(=O)n1nc2cc(Cl)ccc2c1Oc1c(F)cccc1F
|
16
| 19
|
CCOc1ccccc1C(=O)n1nc2c(sc3nc(C)cc(C)c32)c1OC
|
16
| 20
|
CCOc1ccccc1C(=O)n1nc2c(c1OC)CCc1cc3c(cc1-2)OCO3
|
17
| 0
|
CN(C)CCCCCCCc1ccccc1
|
17
| 1
|
CN(C)CCCCCCCCNC(=O)c1ccccc1
|
17
| 2
|
CN(C)CCCCCCCCNC(=O)c1ccccc1
|
17
| 3
|
CN(C)CCCCCCCC(=O)Nc1ccc(F)cc1
|
17
| 4
|
CN(C)CCCCCCCC(=O)Nc1ccc(F)cc1
|
17
| 5
|
CN(C)CCCCCCCC(=O)Nc1ccc(F)cc1
|
17
| 6
|
CN(C)CCCCCCCC(=O)Nc1ccc(F)cc1
|
17
| 7
|
CN(C)CCCCCCCC(=O)Nc1ccc(F)cc1
|
17
| 8
|
CN(C)CCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1
|
17
| 9
|
CN(C)CCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1
|
17
| 10
|
CN(C)CCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1
|
17
| 11
|
CN(C)CCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1
|
17
| 12
|
CN(C)CCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1
|
17
| 13
|
CN(C)CCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1
|
17
| 14
|
CN(C)CCCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1
|
17
| 15
|
CN(C)CCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1
|
17
| 16
|
CN(C)CCCCCCCCC(=O)Nc1ccc(C(=O)O)c([N+](=O)[O-])c1
|
17
| 17
|
CN(C)CCCCCCCCCC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
|
17
| 18
|
CN(C)CCCCCCCCCC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
|
17
| 19
|
CN(C)CCCCCCCCCC(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)cc1
|
17
| 20
|
CN(C)CCCCCCCCCC(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)cc1
|
18
| 0
|
O=C1c2ccccc2C(=O)N1Cc1ccc(C2C=CS(=O)(=O)CC2)cc1
|
18
| 1
|
O=C1c2ccccc2C(=O)N1Cc1ccc(C2C=CS(=O)(=O)CC2)cc1
|
18
| 2
|
O=C1c2ccccc2C(=O)N1Cc1ccc(C2C=CS(=O)(=O)CC2)cc1
|
18
| 3
|
O=C1c2ccccc2C(=O)N1Cc1ccc(C2C=CS(=O)(=O)CC2)cc1
|
18
| 4
|
O=C1c2ccccc2C(=O)N1Cc1ccc(C2C=CS(=O)(=O)CC2)cc1
|
18
| 5
|
O=C1c2ccccc2C(=O)N1Cc1ccc(C2=C(c3ccccc3)Cc3cc(F)sc32)cc1
|
18
| 6
|
COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(Cc4ccc(C)cc4)C(=O)C32)c(OC)c1
|
18
| 7
|
COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(Cc4ccc(C(F)(F)F)cc4)C(=O)C32)c(OC)c1
|
18
| 8
|
COc1ccc(C2C(C(=O)c3ccc(I)cc3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c1
|
18
| 9
|
COc1ccc(C=C2CS(=O)(=O)c3cc(C=CC(=O)NO)ccc3C2=O)c(OC)c1OC
|
18
| 10
|
COc1ccc(C=C2CSc3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)c(OC)c1
|
18
| 11
|
COc1ccc(C=C2CSc3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)c(OC)c1OC
|
18
| 12
|
COc1ccc(C=C2CS(=O)(=O)c3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)c(OC)c1OC
|
18
| 13
|
COc1ccc(C=C2CS(=O)(=O)c3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)cc1OC
|
18
| 14
|
COc1ccc(C=C2CS(=O)(=O)c3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)cc1OC
|
18
| 15
|
COc1ccc(C=C2CS(=O)(=O)c3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)cc1OC
|
18
| 16
|
COc1ccc(C=C2CS(=O)(=O)c3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)cc1OC
|
18
| 17
|
COc1ccc(C=C2CS(=O)(=O)c3cc(C=CC(=O)Nc4ccc(C(=O)O)c(O)c4)ccc3C2=O)cc1OC
|
18
| 18
|
COc1ccc(C=CC(=O)c2cccc3c2C(=O)c2ccc(N(C)Cc4ccc(OC)c(OC)c4)cc2S3(=O)=O)cc1OC
|
18
| 19
|
COc1ccc(C=CC(=O)Nc2cccc3c2C(=O)c2ccc(-c4ccc(OC)c(OC)c4)cc2S3(=O)=O)cc1OC
|
18
| 20
|
O=C(CNc1ccc(C(=O)c2ccc(F)cc2)c2sc3ccc(C(=O)O)cc3c(=O)c12)Nc1ccc(OCCN2CCOCC2)cc1
|
19
| 0
|
COc1ncc(NS(=O)(=O)c2ccc(C)s2)cc1C(F)(F)F
|
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