Datasets:
Tasks:
Graph Machine Learning
Modalities:
Text
Formats:
csv
Languages:
English
Size:
10K - 100K
ArXiv:
Upload Zaleplon_MPO/medium.csv
Browse files- Zaleplon_MPO/medium.csv +151 -0
Zaleplon_MPO/medium.csv
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| 1 |
+
smiles,score
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| 2 |
+
Cc1ccc(NC(=O)c2cccc(Oc3ncccn3)c2)c(C)c1,0.5023310149673528
|
| 3 |
+
COC1=C(N2C=CC=N2)C(C(=O)CC2=CCCC(C#N)=C2)=CC=C1,0.5255382728122436
|
| 4 |
+
CC(=O)N(C(=O)C1=CNC2=C1C(F)=CC=N2)[C@H](C)CC1=CC(F)=CC=C1,0.5144144863485411
|
| 5 |
+
CC1C=C([C@@H](C)C(=O)CC2=NOC(C3=CC=CC=C3)=N2)C=C1C#N,0.5280588545286916
|
| 6 |
+
CC(=O)c1ccc(NC(=O)c2ccccc2-n2cccn2)cc1C,0.5046949386828399
|
| 7 |
+
CC1=CC2=C(C=C(N(C)C(=O)COC3=CC=CC=C3C#N)N=C2)C1,0.5628780357842335
|
| 8 |
+
Cc1cc(N(CCC#N)C(=O)COc2cccc(C#N)c2)ccc1Cl,0.5193372251755369
|
| 9 |
+
CCN(C(=O)C1=CC(CC#N)=CC=C1)C1=CC2=C(C=C1)OC(C)=N2,0.5976143046671969
|
| 10 |
+
CN(C(=O)c1cc(N2CCCC2=O)ccc1Cl)c1cccc(C#N)c1,0.5084535146714031
|
| 11 |
+
CCN(C(=O)[C@H]1COc2ccc(F)cc2C1)c1ccc(C#N)cc1,0.5244040497958625
|
| 12 |
+
CC(=O)C1=NC2=C(C(=O)[C@H](C)C3=CC=CC=C3)C=NN2C(C)=C1,0.5171298713220053
|
| 13 |
+
COc1cccc(-c2nc(C(=O)[C@@H](C#N)c3ccccn3)c(C)[nH]2)c1,0.5019134933364765
|
| 14 |
+
CN(C(=O)CC1=NOCC(c2cccnc2)=C1)c1cccc(C#N)c1,0.5402081292236175
|
| 15 |
+
CCC1=CC2=C(C=C1)N(CC(=O)COC1=CC=CC=C1C#N)N=C2,0.5716053474796459
|
| 16 |
+
Cn1c(C(=O)N(Cc2ccccc2)c2ccccn2)cccc1=O,0.5023310149673528
|
| 17 |
+
CCN(Cc1nc([O-])c2ccccc2n1)C(=O)c1ccc(C)c(Cl)c1,0.5051943045904137
|
| 18 |
+
CCCCC(=O)C1=NN(C2=CC=CC=C2C#N)C(C2=CC=CO2)=C1,0.5601120336112039
|
| 19 |
+
CN(CC(=O)C=CC1=CC(C#N)=CC=C1)C(=O)CC1=CC=CN=C1,0.5280588545286916
|
| 20 |
+
Cc1cccc(C(=O)[C@H](C)n2ncc(-c3ccccc3)nc2=O)c1,0.5396870722208659
|
| 21 |
+
CCC1=NC=CC(C(=O)CC2=NOC(C3=CC=CC(C)=C3)=N2)=C1,0.5340894345217363
|
| 22 |
+
Cc1cccc(N(C)C(=O)c2ccc(-c3noc(C)n3)cc2)c1,0.5033787835735755
|
| 23 |
+
COC(=O)[C@@H](CC1=NC=CN1C1=CC=CC1)C1=CC=CC(C#N)=C1,0.5255382728122436
|
| 24 |
+
CC1=CC(C(=O)CC(=O)C2=CC=CC(C3=CN(C)N=C3)=C2)=CC=N1,0.5860327153276883
|
| 25 |
+
CC1=CC(C#N)=C(C(=O)N(CC2=CC=CN=C2)C2=[SH]CC=C2)C=C1,0.5437278257245942
|
| 26 |
+
CC1=CC(C(=O)O[C@H](C)C2=CC=CC=N2)C(C2=CC(C#N)=CC=C2)=N1,0.5317346387727555
|
| 27 |
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CC1=C(CC(=O)C2=C3N=CC=C(C4=CC=CC=C4)N3N=C2)CCO1,0.6373774391990981
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| 28 |
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CC(=O)C1=CC(CC(=O)NC2=CC(C)=NC3=C2C=CN=C3)=CC=C1,0.5280588545286916
|
| 29 |
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N#CC1=CN=C(C2=CC=CC(NC(=O)CCC3=CCCC=C3)=C2)O1,0.5345224838248488
|
| 30 |
+
CC1=CC(C(=O)CC2=CC(N3N=CC(C#N)=C3C)=CC2)=CC=C1,0.5590625960767222
|
| 31 |
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COC1=CCC=C1C1=C(C2=CC=CC(C(C)=O)=C2)NC2=CC=NN21,0.5486081240616181
|
| 32 |
+
CCN(C(=O)C(=O)C1=CN=C(C2=CC=CC=C2)S1)C1=C(C)N=CC=C1,0.570178308960841
|
| 33 |
+
CN(C)C1=CC=C(C(=O)CC2=CC=NC3=C(C#N)C=CC=C23)C=C1,0.5407437844164217
|
| 34 |
+
C#CCOC(=O)c1cc(-c2ccccc2)nc2c1cnn2C(C)C,0.5512908203729234
|
| 35 |
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CC(=O)N(NCC(=O)C1=CC=CC2=CN=CC=C21)C1=CC=CC=C1,0.5255382728122436
|
| 36 |
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CCC1=C(N(OC(C)=O)C2=CC(C3=CC(F)=CC=C3)=CC=C2)SC=N1,0.542370384695611
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| 37 |
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CC1=CC(C2=CCC(C(=O)C3=CC=CC(N)=C3)NO2)=CC=C1C#N,0.5280588545286916
|
| 38 |
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COC(C)C(=O)C1=CN(CC2=CC=NC(C#N)=C2)C2=C1C=CC=C2,0.5628780357842335
|
| 39 |
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COC1=CC=CC=C1C(=O)NC1=CC=NC(C2=CC=CC(C)=C2)=N1,0.5370861555295746
|
| 40 |
+
CCN(C(=O)C(=O)N(C)C1=C2C=CC(C)=C21)C1=C(C#N)C=CC=C1,0.5685352436149612
|
| 41 |
+
C#CCOC1=CN=C(C2=CN(C(=O)C3=CC=CC(C)=C3)N2C)C=C1,0.5396870722208659
|
| 42 |
+
CCN(C(=O)c1nnc([O-])c2ccccc12)c1cc(C)cc(C)c1,0.5094682644923832
|
| 43 |
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CCN(C(=O)C1=CN=C2C=CC(C)=CN2C1=O)C1=CC=CC=C1,0.5479333034257059
|
| 44 |
+
CC(=O)C1=C(CN(C)C2=CC=CC(C3=CN=CO3)=C2)C=C(C#N)C1,0.6092076990801715
|
| 45 |
+
Cn1ccc(C(=O)N(Cc2ccccc2)c2ccccn2)cc1=O,0.5023310149673528
|
| 46 |
+
COC1=CC=CC(C2=CC=NN2CC(=O)C2=CC=C(C#N)CC2)=C1,0.6060915267313265
|
| 47 |
+
CCOC(=O)C1=CC(NC2=CC(C3=CC=NC=C3)=NC=C2)=CC=C1,0.5345224838248488
|
| 48 |
+
CCc1cccc(NC(=O)c2cccc(Oc3cccnc3)c2)n1,0.5115488666693087
|
| 49 |
+
CCC1=CC=CC2=C1NC=C2C(=O)COC1=CC=CN2C=CN=C12,0.5230534443633627
|
| 50 |
+
C[C@@H](CC(=O)C1=CC(N)=NC=C1)C1=CC=CC2=C[SH]=C(C#N)C=C21,0.5244040497958625
|
| 51 |
+
Cc1ccnc(NC(=O)c2ccc(-c3ccccc3)nc2C)c1,0.5009051627877127
|
| 52 |
+
CC1=CC=CC(N(C)C(=O)COC2=C(C)C(C#N)=CC=C2C#N)=C1,0.5685352436149612
|
| 53 |
+
N#CC1=CC=CC(C(=O)N(C[C@@H]2C=CCCO2)C2=CC=CN=C2)=C1,0.5459642140991688
|
| 54 |
+
Cc1nc2ccc(N(C)C(=O)[C@H](C)Oc3cccc(C#N)c3)cc2s1,0.5278825388902705
|
| 55 |
+
CC1=CC=C(CC(=O)NC2=CC(OC3=NC=CC=C3C#N)=[SH]C2)C=C1,0.5229257855606333
|
| 56 |
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CC[C@H](C(=O)C1=CN=C2C(C)C(C#N)=CN2C1=O)C1=CC=CC=C1,0.5423261445466404
|
| 57 |
+
CN1C(C2=CC(C#N)=CC=C2)=CN=C1S(=O)(=O)CCC1=CC=CC=C1,0.5589972566837438
|
| 58 |
+
CC1=CC(C(=O)N[C@@H](C)C2=CC=NO2)=C(C2=CC=CC(C#N)=C2)C1,0.5512908203729234
|
| 59 |
+
COC1C=C2C(=CC1)N=CC=C2NC(=O)C1=C(C)C=CC=C1C#N,0.5628780357842335
|
| 60 |
+
C#CCn1cnc(-c2ccccc2)c1NC(=O)c1ccc(CC)o1,0.5139561687500466
|
| 61 |
+
CC(C)(C#N)C(=O)Nc1ccc2nc(Cc3ccccc3)oc2c1,0.5046949386828399
|
| 62 |
+
Cc1ccc(N(Cc2ccco2)C(=O)c2cc(C#N)cn2C)cc1,0.5512908203729234
|
| 63 |
+
CC(C)Oc1ccc(C#N)cc1NC(=O)c1cccc2[nH]ccc12,0.5046949386828399
|
| 64 |
+
CC1=C(C2=CC=C(C(=O)CO)C=C2)N(C2=C(CC#N)CC=C2)N=C1,0.5163977794943222
|
| 65 |
+
CCC1=CC(C(=O)CN2CNC3=C(C=CC=C3C#N)C2=O)=CC=C1,0.5512908203729234
|
| 66 |
+
CCN(C(=O)COC1=CC2=CCC(C#N)=C2C=N1)C1=CC=CC=C1,0.5945883900105631
|
| 67 |
+
CCN(C(=O)c1nn(-c2ccc(F)cc2C)cc1O)c1ccccc1,0.5043440813696309
|
| 68 |
+
CC1=CC=CC2=C1N(C[C@@H](C)C(=O)C1=C(C#N)C=CC=C1)C(=O)N2,0.5423261445466404
|
| 69 |
+
COCCN(C(=O)c1cccc(CC#N)c1)c1nc2ccccc2s1,0.5117506938678975
|
| 70 |
+
CC(=O)c1ccc(-c2cccc(-c3ccn(CC(N)=O)n3)c2)cc1,0.5163977794943222
|
| 71 |
+
CCN1C(=O)C2=C(C=C(C3=CC(CC#N)=CC=C3)C=C2)N=C1C,0.5145377253179582
|
| 72 |
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CN(C)C(=O)C1=NC2=C(C=CC=C2)C(C(=O)CC2=NC=CC=C2)=C1,0.5163977794943222
|
| 73 |
+
Cc1ccc(C(=O)Nc2cccc(-c3nccc(C)n3)c2)cc1,0.5119841724574203
|
| 74 |
+
Cc1cnc(-c2cccc(NC(=O)N(C)Cc3c(F)cccc3Cl)c2)o1,0.501341926465572
|
| 75 |
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CCN(CC(=O)C(=O)Nc1ccc(Cl)c(C)c1)c1cccc(C#N)c1,0.5172099067490303
|
| 76 |
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CC(C)[C@H](OC1=CC=CC=C1C#N)C(=O)C1=CC=C2N=CNC2=C1,0.5396870722208659
|
| 77 |
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CCOC(=O)c1cnc2nc(C)ccc2c1Nc1cccc(C#N)c1,0.5121638357747157
|
| 78 |
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CCOC(=O)c1cnc2cc(-c3ccccc3)nn2c1C1CC1,0.5119841724574203
|
| 79 |
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CC1=CC=CC(C(=O)N(C)CC2=NC=CC3=C2C=C(C#N)C3)=C1,0.5479333034257059
|
| 80 |
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CC1=NC=CC=C1C(=O)NC(=O)[C@H]1C[C@@H]1C1=C(C)C(C#N)=CC=C1,0.5423261445466404
|
| 81 |
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C[C@H](NC(=O)[C@H](C)OC1=CC(C#N)=CC=C1)C1=C(C#N)C=CC=C1,0.5188745216627708
|
| 82 |
+
CCN(C(=O)c1c[nH+]c2c(C)cccn2c1=O)c1cccc(F)c1,0.54919256429658
|
| 83 |
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CCN(C(=O)[C@@H]1C=C(C#N)N(C2=CC=CC2)C1=O)C1=CC=CC(Cl)=C1,0.5627549167378156
|
| 84 |
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C[C@H](C(=O)C=CC(=O)N(C)C1=CC(F)=CC=C1)C1=NC=CC=C1C#N,0.5546573015225044
|
| 85 |
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CC1=C2C=CC=C(C(=O)C[C@H](C)OC3=CC=NC=C3C#N)N2C=C1,0.5744562646538028
|
| 86 |
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CCN(C(=O)c1cc(=O)n(-c2ccc(C)cc2)[nH]1)c1cccc(F)c1,0.514668319344599
|
| 87 |
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CC(=O)c1ccc(NC(=O)c2cn[nH]c2-c2ccccc2)cc1C,0.5046949386828399
|
| 88 |
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CCN(C(C)=N)C(=O)C1=CC=C(C(=O)C2=CC=CC(C#N)=C2)C=C1,0.5567764362830022
|
| 89 |
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CC(=O)N(C)c1cccc(NC(=O)c2cccc(CC#N)c2)c1,0.5283532752530615
|
| 90 |
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COC1=CC=CC(C(=O)NC2=NC(C3=CC(C)=CC=C3)=NC=C2)=C1,0.5370861555295746
|
| 91 |
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CCN(C(=O)c1csc(-c2ccc(OC)cc2)n1)c1cccc(F)c1,0.542370384695611
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| 92 |
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CC1=CC2=C(N=C1)C(NC(=O)[C@H](C)[S@](=O)C1=CCC=C1C#N)=CC=C2,0.5165559701251186
|
| 93 |
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CCN(C(=O)Cn1c(=O)cnc2ccccc21)c1cccc(C#N)c1,0.573742456052116
|
| 94 |
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CC1=NC=C(C2=CC([O-])=CC=C2)C(CN(C)C2=CC=CC([O-])=C2)=N1,0.5396870722208659
|
| 95 |
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CCC(=O)C1=NC=C(C2=CN=CC=C2)N1C1=CC(OC)=CC=C1,0.5561733643525362
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| 96 |
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Cc1nc(C(=O)N[C@H](C)c2oc3ccccc3c2C)ccc1C#N,0.50709255283711
|
| 97 |
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C[C@@H](c1nc2ccccc2s1)N(C)C(=O)COc1ccc(C#N)cc1,0.5028500028245787
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| 98 |
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CCN(F)C1=CC=C(C2=NC=CN(C3=C(C(C)=O)C=C(F)C3)C2=O)C=C1,0.5144144863485411
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| 99 |
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CC1=CC=CC(CC(=O)CSCC(=O)NC2=NC=CC=C2C#N)=C1,0.5244040497958625
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| 100 |
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CC1=C(C2=CC=NC=C2)CC=C1C(=O)N(C)C1=CC(C#N)=CC=C1,0.5197895232839289
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| 101 |
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CCN(C(=O)c1cc(C)n(-c2ccccc2)n1)c1cccc(F)c1,0.5236772797356222
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| 102 |
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CC(=O)[C@@]1(C2=C(C#N)C=CC=C2)N=CCN(CC2=CC=CC2)C1=O,0.5163977794943222
|
| 103 |
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Cc1ccc(-n2nc(C(=O)N(C)c3cccc(C#N)c3)cc2O)cc1,0.5043440813696309
|
| 104 |
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CC1N=C(CN(C)C(=O)C2=CC=CC=C2)C(C2=CC([O-])=NC=C2)=C1Cl,0.5278825388902705
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| 105 |
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CC1=C(C)C(N2C=C(O)C[C@@H](C3=CC=C(C#N)C=N3)C2=O)=CC=C1,0.5188745216627708
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| 106 |
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COc1ccc2cc(C(=O)N[C@@H](C)c3cccc(C#N)c3)[nH]c2c1,0.5046949386828399
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| 107 |
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CC(=O)[C@H](C)C(=O)NC1=C(C#N)C=C(C2=C(C)C=CC=N2)C=C1,0.542370384695611
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| 108 |
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CC1=C(C(=O)NCCC2=CC=CC=N2)C=C(C2=CC(C#N)=CC=C2)O1,0.5186052805151162
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| 109 |
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COC1C=CC=C1NN1C(C(C)=O)=CC=C1C1=CC(C#N)=CC=C1,0.5744562646538028
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| 110 |
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COC1=C(C#N)CC(COC2=NC(C3=CC(C)=CC=C3)=NC=C2)=C1,0.5601120336112039
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| 111 |
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CON(C(=O)C1=CC=CC(C2=CCCC2)=C1)C1=CC=C(C#N)N=C1,0.5716053474796459
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| 112 |
+
C[C@@H](CC1C(C#N)=CC2=C1C=C(Cl)C=C2)C(=O)N(O)C1=CN=CC=C1,0.5302023553722105
|
| 113 |
+
CC1=CC(C2=NC(COC(=O)N(C)C3=CC=CN=C3)=CS2)=CC=C1,0.5437278257245942
|
| 114 |
+
CC1=CC=NC(C(=O)NC2=CC=CC=C2OC2CCC=C2C#N)=C1,0.5255382728122436
|
| 115 |
+
CC1=CC(c2cccc(C(=O)ON(C)c3ccncc3)c2)=C(C#N)C1,0.5317346387727554
|
| 116 |
+
CCC1=CC=CC(NC(=O)C2CC3=CC=CC(C#N)=C3NC2=O)=C1,0.5396870722208659
|
| 117 |
+
COc1cccc(-c2ccnc3c(-c4ccc(Cl)cc4)c(C)nn23)c1,0.5041848179250141
|
| 118 |
+
COC1C=CC(C(=O)CSC2=NC=CN2C2=CC(C)=CC=C2)=C1C#N,0.5366084612583734
|
| 119 |
+
CC(C)(C)Oc1cc(C(=O)[C@@H](C#N)c2nc3ccccc3s2)ccn1,0.5278825388902705
|
| 120 |
+
CCN(C(=O)C1=C(OC)C=CC1)C1=C(C#N)C=CC2=C1C=NC=C2,0.5976143046671969
|
| 121 |
+
CC(=O)C1=NC=CC(C2N=C(C3=CC(C(N)=O)=CC=C3)C=C2C)=C1,0.5540132607341696
|
| 122 |
+
CC1=CC2=NC=C(C(=O)C[C@H](C)C3=CC=CC(C#N)=C3)C(=O)N2C=C1,0.523616075935163
|
| 123 |
+
Cn1ccnc1[C@H](CCc1ccccc1)OC(=O)c1cc(C#N)cs1,0.5005380365423059
|
| 124 |
+
CCN(C(=O)c1cnn(-c2ccccn2)c1C)c1cccc(F)c1,0.5544012546287248
|
| 125 |
+
CCN(C(=O)c1cccc(C(=O)N(C)C)c1)c1ccc(C#N)c(Cl)c1,0.5617405786916284
|
| 126 |
+
C[C@@H](C1=CC=C(O)C1)C1=C2N=CC=C(C3=CC=CC(O)=C3)N2N=C1,0.6291528696058958
|
| 127 |
+
CCC(=O)C1=NC=CC(CN2N=CC(C3=CC=CC(Cl)=C3)=CC2=O)=C1,0.54919256429658
|
| 128 |
+
N#Cc1cccnc1NCCNC(=O)c1cccc(-c2ccoc2)c1,0.5072626336906695
|
| 129 |
+
CC1=CC=CC(C2=CC(C(=O)N[C@H](C)C3=CCC(C#N)=C3)=NO2)=C1,0.5280588545286916
|
| 130 |
+
CC1=CC=CC(CNC(=O)C2=C(C3=CC([O-])=CC=C3)C=NN2C)=C1Cl,0.5278825388902705
|
| 131 |
+
CCc1ccc(NC(=O)c2cc3cccnc3n(C)c2=O)cc1,0.5145377253179582
|
| 132 |
+
CC1=CN=C(C2=CCC(N(C)C(=O)C3=CC(C)=C(C#N)C=C3)=C2)O1,0.5306160552209596
|
| 133 |
+
CCN(C)C(=O)c1cccc(C(=O)Oc2ccc3nccnc3c2)c1,0.5104377577850162
|
| 134 |
+
CC1=CC(N(C2=NCCC=C2)S(=O)(=O)C2=C(C#N)C=CC=C2)=CC=C1,0.5253866263789267
|
| 135 |
+
COC1=C(C(=O)CC2=NC=CN2C2=C(C)C=CC=C2)C=C(C#N)C1,0.5280588545286916
|
| 136 |
+
COc1cccc(CNc2c(C#N)cnc3c(C)cccc23)c1O,0.5280588545286916
|
| 137 |
+
CO[C@@H](CNC(=O)C1=CC=CC=C1C)C1=CC=C(C#N)C(C#N)=C1,0.5306160552209596
|
| 138 |
+
CC1=CC=CC(C(=O)[C@H](C)N2N=CC(C3=CC=CC=C3)=NC2=O)=C1,0.5396870722208659
|
| 139 |
+
CCN(C(=O)COc1cccc(C(N)=O)c1)c1ccc(C#N)c(Cl)c1,0.5216678115012938
|
| 140 |
+
CC(=O)C1=C(C2=CC=NN2CCC2=CC(C#N)=CC=C2)C=CC1,0.5561733643525362
|
| 141 |
+
CC(C)(CNC(=O)c1cnn2c(-c3ccccc3)ccnc12)C(=O)[O-],0.5417810788658938
|
| 142 |
+
CC1=C(C(=O)NCC2=CC=CC2C)C(C2=CC=CC(C#N)=C2)=NO1,0.5396870722208659
|
| 143 |
+
COC1=CC(C(=O)[C@H](C)N2N=C(C3=CC=CC=C3)C=C2C#N)=CC1,0.5280588545286916
|
| 144 |
+
CCCOc1cccc(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)c1,0.5139561687500466
|
| 145 |
+
CCCOC(=O)C1=NN(C2=C(C#N)CC=C2)C(C2=CC=CC=C2)=C1,0.5486081240616181
|
| 146 |
+
CCc1ccc2nc(SCC(=O)NCc3ccco3)c(C#N)cc2c1,0.5229257855606333
|
| 147 |
+
CCC(=O)SC1=CN=C(C2=CCC=C2)N1C1=CC(C#N)=C(C)C=C1,0.5354261500431287
|
| 148 |
+
CC(=O)C1=CCN(C(=O)C2=CN=C(C)N=C2C2=CC=CC=C2)C=C1,0.5163977794943222
|
| 149 |
+
CCC(=O)C1=CN(C2=CCC(C)=C2C#N)N=C1C1=CC=CC=C1,0.5145377253179582
|
| 150 |
+
O=C(C1=CC(C2=NC=CC2)=CC=C1)N1CCC2=C(O)N=CC=C2C1,0.5230534443633627
|
| 151 |
+
CN(OCC1=CN=C(C#N)C=C1)C(=O)C1=CC(C2=CC=CC2)=CC=C1,0.5291720472850057
|