smiles
stringlengths 4
725
| score
float64 0
1
|
|---|---|
CCC(O)(CNC(C)(C)C)c1ccc(O)c(O)c1
| 0.781609
|
Cc1cc(C(O)CNC(C)(C)C)cc(Cl)c1N
| 0.785714
|
CCNC(C)(C)C(C)(S)C1=CC(CS)=C(S)C=C1
| 1
|
CC(C)(C)NCCc1ccc(O)c(O)c1
| 0.765432
|
Cc1ccc(O)c(C(C)NCC(C)CO)c1
| 0.761905
|
CC(C)(C)NC[C@H](O)c1ccc(O)c(O)c1
| 0.986667
|
Cc1cc(CCNC(C)(C)C)ccc1O
| 0.888889
|
Cc1cccc(C(O)CNC(C)CO)c1
| 0.751515
|
CCCCNCC(O)c1ccc(O)c(CC)c1
| 0.857143
|
CC(C)NC[C@H](O)c1ccc(O)cc1
| 0.794872
|
CC(CCCO)NCC(O)c1ccc(O)c(O)c1
| 0.755556
|
CC(N)c1ccc(C(O)CNC(C)(C)C)cc1
| 0.809524
|
[2H][13C]([2H])([2H])NC[C@H](O)c1cccc(O)c1
| 0.979592
|
C/C=C\C(C)Cc1ccc(O)c(CO)c1
| 0.790123
|
C[C@H](Cc1ccccc1)NC[C@H](O)c1ccc(O)c(CO)c1
| 0.764706
|
CC(C)(Cc1cccc(C(=O)O)c1)NCC(O)c1ccc(O)c(CO)c1
| 0.785388
|
CNCCC(N)C(O)c1ccc(O)c(CO)c1
| 0.872727
|
Cc1ccc(C(O)CNC(C)C)cc1O
| 0.846154
|
CC1=CC=C(O)C([C@@H](O)CNC(C)(C)C)=C1
| 1
|
CC(C)NC[C@H](O)C1=CC=C(O)C(CO)=C1
| 1
|
CC(C)(C)[Si](C)(C)OCc1cc(C(O)CN)ccc1O
| 0.752688
|
CCNC(C)(C)[C@H](CS)C1=CC(CO)=C(O)C=C1
| 1
|
CC(C)(C)NCC(O)c1ccc(N)c(F)c1
| 0.775758
|
CCCNCC(O)C1=CC=C(O)C(CO)=C1
| 1
|
CC[C@H](O)NC[C@H](O)c1ccc(O)c(CO)c1
| 1
|
Cc1ccc(C(O)CNC(C)(C)C)cc1C
| 0.897436
|
CC(C)c1ccc(O)c(C(C)O)c1
| 0.773333
|
CC(C)=CC(=O)c1cc(C(C)O)ccc1O
| 0.775758
|
CC(C)NCC(S)C1=C(S)C=CC(C(C)S)=C1
| 1
|
CS(=O)(=O)c1cc(C(O)CNCC2CC2)ccc1O
| 0.765027
|
CC(Br)CC(C)NCC(O)c1cccc(O)c1
| 0.758621
|
CC(CO)NCC(O)c1cccc(O)c1
| 0.790123
|
CC(C)CNC[C@@H](O)C1=CC(CO)=C(O)C=C1
| 1
|
CC(C)(C)NCC(O)c1cccc(Br)c1
| 0.805031
|
CCNC(C)(C)CC(S)C1=CC(CS)=C(O)C=C1
| 1
|
[2H]C([2H])([2H])NC[C@@]([2H])(O)c1cccc(O)c1
| 0.814815
|
CC(C)(CCn1cnnc1)NCC(O)c1ccc(O)c(CO)c1
| 0.868687
|
NCCCNCC(O)c1ccc(O)c(CO)c1
| 0.938272
|
CC(C)(C)CNc1ccc(CO)c(O)c1
| 0.765432
|
CC(C)(C)NC[C@H](O)c1ccc(OS(=O)(=O)O)c(CO)c1
| 0.852459
|
CC(C)(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(CO)c1
| 0.764444
|
CC(C)(C[N+](=O)[O-])NCC(O)c1ccc(O)c(CO)c1
| 1
|
CC(C)(C)NCC(O)c1ccc(O)c2[nH]ccc12
| 0.79096
|
CC(C)(C)NCC(O)c1ccc(O)c(S(N)(=O)=O)c1
| 0.987654
|
CC(C)C1=C(S)C=CC([C@@H](O)CN[C@H](C)O)=C1
| 1
|
[2H]C([2H])([2H])N[C@H](C)[C@@H](O)c1ccc(O)cc1
| 0.814815
|
NCCC(O)c1ccc(O)c(CO)c1
| 0.88
|
CC(C)(C)NCC(O)c1ccc(Br)c(F)c1
| 0.775758
|
CC(C)(C)NCC(O)c1ccc(O)c(C(O)CNC(C)(C)C)c1
| 0.888889
|
CC(C)CNC(CO)c1ccc(O)c(CO)c1
| 0.91358
|
CCOC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OCC)c1/C=C/c1ccccc1
| 0.537645
|
CCOC(=O)C1=CN(C2C=C(C)C(C)=C2C(=O)OC)N=C(COCCN)N1C1=C(Cl)C=CC=C1
| 0.7258
|
CCOC(=O)c1[nH]c2ccccc2c1NC(=O)NC1CCCCC1
| 0.519197
|
CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1cccc(F)c1F
| 0.550019
|
CCOC(=O)c1ccc(-n2c(C)ccc2-c2ccccc2)cc1
| 0.504367
|
CC1=C(C(=O)O)C(c2cccc(Cl)c2)C(C(=O)OC/C=C/c2ccccc2)=C(C#N)N1
| 0.55857
|
COC(=O)CCc1ccc(OCc2oc(-c3ccccc3OC)nc2C)cc1
| 0.505964
|
Cc1ccc(CN2CC(C(=O)OCc3ccccc3Cl)CC2=O)cc1
| 0.51474
|
CCCN1CCN(CC2=C(C(=O)OCC)C(c3ccc(Cl)cc3)NC(=O)N2)CC1
| 0.541002
|
CCOC(=O)c1cnc(Cc2ccccc2)nc1NN1C(=O)C=C(C)C1=O
| 0.514259
|
CCOC(=O)CCCCC(=O)c1[nH]c(O)nc1Cn1cnc2ccccc21
| 0.512148
|
CCOC(=O)N1CCN(CC(=O)c2c(C)[nH]c3ccccc23)CC1
| 0.521469
|
CCn1cc(C(=O)OCC(=O)N(C)[C@@H]2CCCc3ccccc32)cn1
| 0.504219
|
CN1CC2=C(C1=O)[C@@H](c1ccccc1Cl)NC(=O)N2
| 0.535844
|
COCCN(CCOC)c1ncc(Cl)c(C(=O)c2c(C)cc3ccccn23)n1
| 0.508001
|
CCOC(=O)CCCOc1cccc(OCc2ccc3ccccc3n2)c1
| 0.508001
|
COC(=O)c1ccccc1NC(=O)c1ccc(COc2ccccc2Cl)o1
| 0.542326
|
O=C(O)[C@@H]1C[C@H](C(=O)OCc2ccccc2)c2c(Cl)cc(Cl)cc2N1
| 0.50637
|
CC1=C(C(=O)OCc2ccccc2)C(c2ccco2)NC(=O)N1
| 0.547723
|
COc1ccccc1C1CC(=O)Oc2cc(C)c(Cl)cc21
| 0.509175
|
CC1=C(C(=O)Nc2ccccc2)[C@H](c2c(C)cc(C)cc2C)NC(=O)N1
| 0.502096
|
CCOC(=O)CC(=O)c1sc2c(c1N)c(=O)[nH]c(=O)n2-c1ccc(OC)cc1
| 0.502028
|
COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(OCc2nonc2C(N)=O)c1
| 0.537645
|
CCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)c(Cl)c1
| 0.508548
|
CCOC(=O)c1cnn2c1ncc1ccccc12
| 0.502421
|
CCOc1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
| 0.508265
|
CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1Nc1ccc(C)cc1C
| 0.502096
|
CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OC(C)(C)C)C1C#Cc1ccccc1
| 0.501848
|
COc1cc(C)ccc1OCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C
| 0.510396
|
COC(=O)c1nc(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)n[nH]1
| 0.508265
|
CCOC(=O)c1noc2ncn(CC(=O)Nc3ccccc3OC)c(=O)c12
| 0.544619
|
COC(=O)C1=C(COCCCOC(=O)C2=CC=CC=C2Cl)C2=C(C)C=CC=C2[C@@H]1C
| 0.690698
|
COCCN(C(=O)COC(=O)C1CC1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
| 0.524967
|
CCOC(=O)c1nc(CC)oc1NC(=O)c1ncn(-c2ccccc2)n1
| 0.518563
|
COC(=O)CN[C@@H]1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1=O
| 0.520756
|
CCOC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCF
| 0.501965
|
CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1c1cccc(-n2ccnc2)c1
| 0.550019
|
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)CC(C)C)c3ccccc32)S1
| 0.503831
|
CCCCN(CCCC)C(=O)C1=C(C)Nc2ccnn2C1c1ccc(Cl)c(Cl)c1
| 0.513809
|
CCOC(=O)/C=C1\CN(Cc2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2ccccc21
| 0.503831
|
CCOc1ccc(CCNC(=O)COC(=O)Cc2c[nH]c3ccccc23)cc1OCC
| 0.51689
|
COCCN1C(=O)/C(=C\c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)C(C(=O)OC)=C1C
| 0.517413
|
CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cc(OC)c(O)cc2Cl)CC1
| 0.528271
|
CCOC(=O)C1=C(COCCN)NC(C2=C(COCCCl)NN=C(C(=O)OC)[C@H]2c2ccccc2Cl)[C@@H]1Cl
| 0.742191
|
COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc(Cl)c(Cl)c1
| 0.509748
|
CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cccnc1Cl
| 0.512554
|
CCOC(=O)c1cn(Cc2ccccc2)c2cc(C)nn2c1=O
| 0.528469
|
CC1=C(C(=O)OCc2ccc(Cl)cc2)C(c2ccccc2)NC(=O)N1
| 0.566947
|
Cc1ccccc1OCCC(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C
| 0.505781
|
CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1c(-c2ccccc2)noc1C
| 0.5581
|
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