data_idx
int64 0
99
| step_idx
int64 0
20
| smiles
stringlengths 2
4.97k
|
|---|---|---|
23
| 17
|
O=C(O)C1CC(O)(C(=O)O)C(c2ccccc2)N(Cc2ccccc2)C1=O
|
23
| 18
|
O=C(O)C1CC(O)(C(=O)O)C(c2cccc(O)c2)N(Cc2ccccc2)C1=O
|
23
| 19
|
O=C(O)C1CC(O)(C(=O)O)C(c2cccc(O)c2)N(Cc2ccccc2)C1=O
|
23
| 20
|
O=C(O)C1CC(O)(C(=O)O)C(c2cccc(O)c2)N(Cc2ccccc2)C1=O
|
24
| 0
|
CN1CC(=O)OC1CC(c1ccccc1)P(=O)(O)O
|
24
| 1
|
CN1C(=O)OC(CC(=O)O)C1=O
|
24
| 2
|
CN1COC(CC(O)c2ccccc2)C1=O
|
24
| 3
|
CN1COC(CC(O)c2ccccc2)C1=O
|
24
| 4
|
CN1COC(CC(O)c2ccccc2)C1=O
|
24
| 5
|
CN1CCN(C(=O)c2cc(-c3ccco3)nc3ccccc23)CC1
|
24
| 6
|
CN1CCN(C(=O)c2cc(-c3ccco3)nc3ccccc23)CC1
|
24
| 7
|
CN1CCN(C(=O)c2cc(-c3ccco3)nc3ccccc23)CC1
|
24
| 8
|
CN1CCN(C(=O)c2cc(-c3ccco3)nc3ccccc23)CC1
|
24
| 9
|
CN1CC(C(=O)OCc2ccccc2Cl)Nc2ccccc21
|
24
| 10
|
CN1CC(C(=O)OCc2ccccc2Cl)Nc2ccccc21
|
24
| 11
|
CN1CCN(C(=O)c2ccccc2Br)C(C(=O)O)C1
|
24
| 12
|
O=C(NN=Cc1ccc(-c2c(F)cccc2F)o1)C1CC2(CCCCC2)CC2(CCCCC2)C1
|
24
| 13
|
O=C(NN=Cc1ccc(-c2c(F)cccc2F)o1)C1CC2(CCCCC2)CC2(CCCCC2)C1
|
24
| 14
|
O=C(NN=Cc1ccc(-c2c(F)cccc2F)o1)C1CC2(CCCCC2)CC2(CCCCC2)C1
|
24
| 15
|
O=C(NN=Cc1ccc(-c2c(F)cccc2F)o1)C1CCC(Br)CC1
|
24
| 16
|
O=C(NN=Cc1ccc(-c2c(F)cccc2F)o1)C1CCC(Br)CC1
|
24
| 17
|
O=C(NN=Cc1ccc(-c2c(F)cccc2F)o1)C1CCC(Br)CC1
|
24
| 18
|
O=C(NN=Cc1ccc(-c2c(F)cccc2F)o1)C1CCC(O)CC1
|
24
| 19
|
O=C(NN=Cc1ccc(-c2c(F)cccc2F)o1)C(O)C(O)C(=O)N1CCCC1c1cccc(F)c1
|
24
| 20
|
O=C(NN=Cc1ccccc1O)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
|
25
| 0
|
CC(C)CN1CC(=O)C=CC1=O
|
25
| 1
|
CC(C)CN1CC(=O)C=CC1=O
|
25
| 2
|
CC(C)CN1CC(=O)C=CC1=O
|
25
| 3
|
CC(C)CN1CC(=O)C=CC1=O
|
25
| 4
|
CC(C)CN1CC(=O)C=CC1=O
|
25
| 5
|
CC(C)CN1C(=O)C=CC(=O)C12C=NCCC2
|
25
| 6
|
CC(C)CN1C(=O)c2nc(N)sc2C(=O)C12C=NCCC2
|
25
| 7
|
CC(C)CN1C(=O)c2nc(N)sc2C(=O)C12C=NCCC2
|
25
| 8
|
CC(C)Cn1c(=O)c(O)cc2ccncc21
|
25
| 9
|
CC(C)Cn1c(=O)c(Oc2ccccn2)cc2cccc(Cl)c21
|
25
| 10
|
CC(C)Cn1c(=O)c(Oc2ccccn2)cc2cccc(Cl)c21
|
25
| 11
|
CC(C)CNC(=O)c1cnc2c(Cl)cccc2c1O
|
25
| 12
|
CC(C)CNC(=O)c1cnc2c(Cl)cccc2c1O
|
25
| 13
|
CC(C)CNC(=O)c1cnc2c(O)cccc2c1O
|
25
| 14
|
CC(C)CNC(=O)c1cnc2c(O)cccc2c1O
|
25
| 15
|
CC(C)CNC(=O)c1cnc2c(O)cccc2c1O
|
25
| 16
|
CC(C)CNC(=O)c1cnc2c(Oc3ccc(Cl)cc3)cccc2c1O
|
25
| 17
|
CC(C)CC(NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NC1CCC(O)CC1
|
25
| 18
|
CC(C)CC(NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NC1CCC(O)CC1
|
25
| 19
|
CC(C)CC(NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NC1CCC(O)CC1
|
25
| 20
|
CC(C)(C)c1ccc(NC(=O)Nc2cnc3c(O)cccc3c2)cc1
|
26
| 0
|
CCCCCCC#Cc1ccsc1
|
26
| 1
|
CCCCCCC#CC(=O)O
|
26
| 2
|
CCCCCCCS(=O)(=O)O
|
26
| 3
|
CCCCCCCS(=O)(=O)O
|
26
| 4
|
CCCCCCCS(=O)(=O)O
|
26
| 5
|
CCCCCCCCS(=O)(=O)O
|
26
| 6
|
CCCCCCCCS(=O)(=O)O
|
26
| 7
|
CCCCCCCCS(=O)(=O)O
|
26
| 8
|
CCCCCCCCS(=O)(=O)O
|
26
| 9
|
CCCCCCCCS(=O)(=O)O
|
26
| 10
|
CCCCCCCCOS(C)(=O)=O
|
26
| 11
|
CCCCCCCCOS(C)(=O)=O
|
26
| 12
|
CCCCCCCCOC(=O)c1ccco1
|
26
| 13
|
CCCCCCCCOC(=O)c1ccco1
|
26
| 14
|
CCCCCCCCOC(=O)c1ccc(C)o1
|
26
| 15
|
CCCCCCCCOC(=O)c1cc([N+](=O)[O-])co1
|
26
| 16
|
CCCCCCCCOC(=O)c1ccc([N+](=O)[O-])o1
|
26
| 17
|
CCCCCCCCOC(=O)c1ccc(C)o1
|
26
| 18
|
CCCCCCCCOC(=O)c1ccc(CS(C)(=O)=O)o1
|
26
| 19
|
CCCCCCCCOC(=O)c1ccc(CS(C)(=O)=O)o1
|
26
| 20
|
CCCCCCCCOC(=O)C(C)Oc1cc(C)ccc1C
|
27
| 0
|
c1ccc(-c2cc(-c3ccncc3)nc(N3CCCC3)n2)cc1
|
27
| 1
|
c1ccc(C(Cc2ccncc2)c2ccc3c(c2)CCN3)cc1
|
27
| 2
|
CCOc1ccc(-c2cc(-c3ccncc3)nc(N(C)C)n2)cc1
|
27
| 3
|
CCCc1noc(-c2cnc(N3CCCC3)nc2C)n1
|
27
| 4
|
CCCc1noc(-c2cnc(N3CCCC3)nc2C)n1
|
27
| 5
|
CCCc1noc(-c2cnc(N3CCCC3)nc2C)n1
|
27
| 6
|
CCCCC1c2nc[nH]c2CCN1C(C)c1ccc(Cl)cc1
|
27
| 7
|
CCCCC1c2nc[nH]c2CCN1C(C)c1ccc(C(F)(F)F)cc1
|
27
| 8
|
CCCCC1c2nc[nH]c2CCN1C(C)c1ccc(C(F)(F)F)cc1
|
27
| 9
|
CCCCC1c2nc[nH]c2CCN1C(C)c1ccc(C(F)(F)F)cc1
|
27
| 10
|
CCCCC1c2nc[nH]c2CCN1C(C)c1ccc(C(F)(F)F)cc1
|
27
| 11
|
CCCCC1c2ncn(C)c2CCN1C(C)c1ccc(C(F)(F)F)cc1
|
27
| 12
|
CCCCC1c2cnn(-c3ccc(Cl)cc3)c2CCN1CC(C)C
|
27
| 13
|
CCCCC1c2cnn(-c3ccc(Cl)c(Cl)c3)c2CCN1CC(C)C
|
27
| 14
|
CCCCC1c2cnn(-c3ccc(Cl)c(Cl)c3)c2CCN1CC(C)C
|
27
| 15
|
CCCCc1nc(N)nc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O
|
27
| 16
|
CCCCc1nc(N)nc(N)c1-c1ccc(C(C#N)c2ccc(OC)cc2)cc1
|
27
| 17
|
CCCCCC1c2c(cnn2CC(C)(C)C)CCN1C(=O)c1ccc(Cl)cc1
|
27
| 18
|
CCCCCc1nc(N)nc(N)c1-c1ccc(C(C)C(=O)N2CCC(O)CC2)cc1F
|
27
| 19
|
CCCCCc1nc(N)nc(N)c1-c1ccc(C(C)C(=O)N2CCC(O)CC2)cc1F
|
27
| 20
|
CCCCCc1nc(N)nc(N)c1-c1ccc(C(C)C(=O)N2CCC(OC)CC2)cc1F
|
28
| 0
|
CCOC(=O)N(c1ccccc1)c1c(=O)occ2c1ccc1ccccc12
|
28
| 1
|
CCOC(=O)N(c1ccccc1)c1c(=O)occ2c1ccc1ccccc12
|
28
| 2
|
CCOC(=O)N(c1ccccc1)c1c(=O)occ2c1ccc1ccccc12
|
28
| 3
|
CCOC(=O)N(c1ccccc1)c1c(=O)occ2c1ccc1ccccc12
|
28
| 4
|
CCOC(=O)N=NC(=O)c1ccccc1OC
|
28
| 5
|
CCOC(=O)N=NC(=O)c1ccccc1OC
|
28
| 6
|
CCOC(=O)N=NC(=O)c1ccccc1Oc1ccccc1
|
28
| 7
|
CCOC(=O)N(C(=O)c1ccccc1Br)C1CCCCC1
|
28
| 8
|
CCOC(=O)N(C(=O)c1ccccc1Br)C1C=CS(=O)(=O)C1
|
28
| 9
|
CCOC(=O)N(C(=O)c1ccccc1OC)C1C=CS(=O)(=O)C1
|
28
| 10
|
CCOC(=O)N(C(=O)c1ccccc1OC)C1C=CS(=O)(=O)C1
|
28
| 11
|
CCOC(=O)N(C(=O)c1ccccc1OC)C1C=CS(=O)(=O)C1
|
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