Datasets:
Tasks:
Graph Machine Learning
Modalities:
Text
Formats:
csv
Languages:
English
Size:
10K - 100K
ArXiv:
Upload Sitagliptin_MPO/positive.csv
Browse files- Sitagliptin_MPO/positive.csv +90 -0
Sitagliptin_MPO/positive.csv
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| 1 |
+
smiles,score
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| 2 |
+
CN1C=C(F)C=C(C(F)=CC(=O)C=NNNC(=O)C2=CC(F)C=CC2F)N1F,0.7677297504424005
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| 3 |
+
COC1=C(C(=O)NNC(=S)NC(=S)NC2=CC(F)C(F)C=C2)C(F)=CC(F)C1F,0.762549683281718
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| 4 |
+
O=C(NNNC(=S)NC1C=C(NF)C=C1C(F)F)C1=CC=C(C(F)F)C1C(F)F,0.7759668666581588
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| 5 |
+
O=C(CNC1=CC(N(F)F)C=C1)NNC(=O)[C@H]1C[C@@H]1C1=CC(F)C(N(F)F)=C1Cl,0.8048917180376518
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| 6 |
+
CN(CC1C=C(F)C(F)C=C1F)C(N)=NN=C([O-])C1=CC(F)C(F)C(F)=C1,0.7638329478803685
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| 7 |
+
O=C(NNC(=O)[C@H]1C[C@@H]1C1C=C(N(F)F)C=CC1F)C1=CC(F)NC(N(F)F)=C1,0.8412271464059484
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| 8 |
+
O=C1N[C@@](C=CC=CF)(CF)C(=O)N1CN/N=C/C1=CC(F)C(F)C(F)C1F,0.7581522484924664
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| 9 |
+
C#CC1=C(C(=O)NNCC2N=CC(F)C(F)C2F)NN1C=C(F)C(F)C(=C)F,0.7931185906762394
|
| 10 |
+
O=C(NNC(=S)NC1=CC(F)C(F)C=C1)NC(=S)C(=S)NC1CC(F)=CC1F,0.8071448065092715
|
| 11 |
+
N#CC1(NNC2(C#N)C=CCCN2C(F)C(F)F)C=CN(C(F)F)C=C1,0.7858181744885643
|
| 12 |
+
C#CC1=CC(F)(Cl)C(F)C=C1NC(=S)NNN[C@@H](F)C(=O)NC1=CC(F)C=CC1(F)F,0.8192881202597342
|
| 13 |
+
O=S(=O)(N[C@@H]1C=CC(F)N2C1=NN=CC2F)C1=CN(F)C2=C(C=CC(F)C2)C1F,0.7726054650215496
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| 14 |
+
CN(CC1=CC(F)(F)C=C1)N(F)C(=O)NC1=CC(C(N)=O)C(F)(F)C=C1,0.7679725875479186
|
| 15 |
+
CC1C=CC2C(=C1)NC(F)C(=O)N2S[C@@H]1NN=C(C2=NC(F)C=C(F)C2F)O1,0.7521758615094973
|
| 16 |
+
O[C@H](NC(=S)NC1C(F)=CC(F)C(N2C=NC=N2)C1F)C1=CC=C(F)C=C1,0.7518829211867455
|
| 17 |
+
O=C(N[C@@H](F)C(=O)NN(F)CC1=NC=CCN1C=CF)C1=CC=C(C(F)F)C1Cl,0.7688950139842593
|
| 18 |
+
CC1=C(NCF)C(C=NC=NN2C=C(OF)N[C@@](F)(CF)C2=O)=CC1CF,0.7528156748281478
|
| 19 |
+
O=C(NC(F)=CC=CF)C(=O)N[C@@H]1CC(C(F)F)=C[C@H]1N1C=CC(F)C=N1,0.7591697925634723
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| 20 |
+
[O-][N+]1=C(SCN(NN[C@H](F)C2=CC=NC=C2)C(F)C(F)C(F)F)C=CN=C1,0.7505351567826001
|
| 21 |
+
N#CC1(NC(=O)CN(F)CN(F)CC2=NC=CN2C(F)F)C=CC(F)C=C1,0.7716021867623171
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| 22 |
+
CN(CC(=O)NC1(C#N)C=CN(C(F)F)C=C1)C1=NC=CN1C(F)C(F)F,0.7788383059205725
|
| 23 |
+
CN(F)C1=C(/C=N/NC(=O)C(=O)NC2=C(F)CC(F)C=C2)C(N(F)[S-])=CC(F)C1,0.7662329492161365
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| 24 |
+
N#C[C@]1(NC(F)F)C=NC([C@@H](N[C@H]2COC3=C(C=COC3F)C2)C(F)F)=C1,0.7745535141646668
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| 25 |
+
O=C(NNC(=S)NC1=C(F)C(F)C=CC1F)NC(=S)NC1=CC(F)C=CC1F,0.8054371882602673
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| 26 |
+
O=C(NNC=CNC1C=CC(F)C1OC(F)F)C1=C(C(F)F)N=C2C=CC=C21,0.7575309499607499
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| 27 |
+
CN(F)C1=C(N2NC(C(=O)NNC(=S)NC3=CC(F)C(F)C=C3)=C2F)C=CC1F,0.7771768941435282
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| 28 |
+
COC1C=N[C@](C)(F)C(=O)N1N=CC1=C(C)C(F)C(F)C(C#N)C1F,0.7549377114578061
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| 29 |
+
CN1C=C[C@@H]2S/C(=N\C(=O)C(F)F)N(C3=CN(C(F)C(F)C(F)C#N)C=CN3)[C@H]21,0.8089207574484556
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| 30 |
+
CC1=CC2=C(OC(=[NH2+])C(C(=O)NC3=C(N(F)F)C(C)C(N(F)N(F)F)=C3)=C2)C1F,0.7557652853371406
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| 31 |
+
O=C(NNC(F)NC1=CC(F)C(F)C(F)=C1)NC(=S)NC1=CC(F)C(F)C=C1,0.8177686999953826
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| 32 |
+
C=NN(C=CNC(=O)N[C@H]1C=C(F)N(C2=C[C@@H](F)C=C[C@@H]2F)C1=O)CC(F)F,0.7532815673989147
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| 33 |
+
O=C(NN=CC1=CC(F)C=CC1F)NN/N=C/C1=CC(F)C=CC1F,0.7687965985320148
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| 34 |
+
O=C(NC1=C(Cl)C(F)C(F)C(F)C1Cl)C(=O)N[C@@H]1C=CC(F)[C@H]1N1C=CC=N1,0.7667479199880539
|
| 35 |
+
CN(F)C1C=CC(NC2=C(N)C(N(F)F)N=C3C=C(C(O)F)C=C32)=C(F)C1F,0.7951043782758549
|
| 36 |
+
N#CC1(NC(=O)CN(CCF)C2=NC=CN2C(F)F)C=CN(C(F)F)C=C1,0.7610309909204088
|
| 37 |
+
N#CC1(NC(=O)CN(CN(F)CC2=CN=CN2C(F)F)C(F)F)C=CC=C1,0.7716021867623173
|
| 38 |
+
C#CC(CF)C(F)=C(CF)NC(=S)NC(=O)NNC(=S)NC1=C(F)C(F)C(C#C)C1F,0.813917798705394
|
| 39 |
+
CN(F)C1=CC=CC(NC(=O)C(=O)N[C@@H](F)C2=CC(F)C(N(C)F)N=C2)=C1F,0.7622864711173627
|
| 40 |
+
O=C(C1=NN(C2=CC=CC=C2)C=NN1)N(C(F)F)C1O[C@H]1N(F)CC=CC(F)F,0.7590498394839286
|
| 41 |
+
C#CC1C=C(NC(=S)NC(=O)NNC(=S)NC2C=C(F)C=CC2F)C=C(F)C1F,0.792135066842954
|
| 42 |
+
N#CC1(N(F)CC(=O)C(=O)CC2=CNC=CN2C(F)F)C=CN(C(F)F)C=C1,0.7539370828467715
|
| 43 |
+
N#CCN(C=CF)C1=NNNC(CNC2C(F)C=CC(Cl)C2F)=C1C(F)F,0.7794045998347967
|
| 44 |
+
CC(F)[C@H](NNC(=S)NC1=C(F)C(F)C=CC1F)NC(=O)C1=NC=C(F)C=C1,0.7569651004972187
|
| 45 |
+
CC1C=C(F)C(NC(=O)C(=O)N/N=C/C2=CC(N(C)F)C(N(F)F)=C2)=CC1F,0.8025819079720001
|
| 46 |
+
N#C[C@H](NC(=O)CN(F)CN(F)C(=O)[C@H]1C[C@@H]1C=CF)C1=CC(F)C(F)C1F,0.7807832164593423
|
| 47 |
+
O=C(NNC(=S)C(=S)NC1=CC(F)C(F)C1)NC(=S)NC1=CC(F)C(F)C=C1,0.8213943691983793
|
| 48 |
+
N#CC1C(NC=[N+](F)F)=C(C(=O)C(=O)C=CF)N(CC=CF)C(F)N1CC=CF,0.7938162897994979
|
| 49 |
+
N#C[NH+](F)[C@H](C=CF)CNS(=O)(=O)C1C=CN(C2=C(F)C(Cl)C(F)C=C2)C=C1Cl,0.7705861242826962
|
| 50 |
+
OC(NC1=CC(N2C=NN=N2)C(F)C=C1C(F)F)C1=C(C(F)CF)C(F)C=C1,0.8117405324113597
|
| 51 |
+
CN1C(C#CC(=O)NC2=CC=C(S(=O)(=O)N(F)N(F)N(C)F)C=C2)=CC=CC1F,0.7545271541911073
|
| 52 |
+
C#CC1=C(NC(=S)NNC(=S)NNC(=O)C(C=C(C)F)=CC)C(F)=C(F)C1F,0.8146534442644164
|
| 53 |
+
C=CC(=CC(=C)[C@]1(F)NC(=O)N(CC(=O)N(C)C=C=CN(F)F)C1=O)N(F)CF,0.7556909186437897
|
| 54 |
+
N#CC1(NC(=O)CN(F)CN(F)CC2=CC=NN2C(F)F)C=CC(F)C=C1,0.7716021867623171
|
| 55 |
+
O=C(NC1C=C[C@@H](F)C[C@@H]1F)[C@H](F)S[C@@H]1NN=C(C2=NC(F)[C@@H](F)C=C2)O1,0.7524198632390584
|
| 56 |
+
CC1=C(N[C@@H](F)[C@@H](F)C2=C[NH+]=CN2)C(S(=O)(=O)N2C=C(F)C(F)C2F)C=C1,0.75006599852435
|
| 57 |
+
CC1=C(NC=NN[C@]2(F)OC3=C(CC(F)C=C3)N(CF)C2=O)N=CC(F)C1F,0.7624298053212284
|
| 58 |
+
C=C(C=C(C(=C)F)N(C)F)NC(=O)C1=CC(N(F)N(F)F)c2c1c(=O)[nH]n2C,0.7677504294061899
|
| 59 |
+
O=C(NNN[C@H](C1=CC=CN=C1)C(F)F)[C@H](C1=C(C(F)F)CN=C1)C(F)F,0.76362441473253
|
| 60 |
+
CC(F)CN1C=CC=C(/C=N/N2C(=O)N[C@@](F)(C=CC(F)C(F)F)C2=O)N1,0.7663398839246245
|
| 61 |
+
CC(F)C1NSC=CC1N1C(=O)N[C@@](F)(C2=C(F)N(C(F)C(F)F)C=CN2)C1=O,0.7500957529510835
|
| 62 |
+
O=C(C=CN(F)C(O)NC1C=CC(F)SC1F)N/N=C/C1=CC(F)C(F)=C1,0.7991434834269794
|
| 63 |
+
O=C(NNN(F)N(S)C(=O)NCC1=CC(F)=CC=C1)C1=CC(F)C(F)C=C1,0.7505264748580165
|
| 64 |
+
CN(F)C(C(F)F)C(F)C(F)[C@]1(C)NC(=O)N(/N=C/C2=CC=CN=C2F)C1=O,0.7775773688611461
|
| 65 |
+
CN(F)C1C([C@@]2(C3=C(N(F)F)C(Cl)C=CC3F)NC(N)=NC2=O)=CC(Cl)C1F,0.7540766027408108
|
| 66 |
+
CN1C(=O)[C@@](NNC2=CC(F)C=C2C#N)(C(F)C(F)F)OC2=CC(F)CC=C21,0.7679954923357586
|
| 67 |
+
CC1=C(F)C(F)C=C1NNC(=O)NNC(=S)NC1C=CC(F)C=C1C(F)F,0.7597598233650732
|
| 68 |
+
C=C(F)C(=C(F)CF)[C@@H](C#N)NC(=O)CNCNC1=C(F)C(F)C(F)C1,0.7644595125635978
|
| 69 |
+
O=C1NC2=CC=C([C@@H](F)[NH2+]C[C@@H](OC3=CC(F)C=CC3F)N(F)F)C=C2N1,0.7527807037097273
|
| 70 |
+
O=C(CC=C(F)C(F)C=CF)NNNNC(=S)NC1=CC=C(F)C(F)C1F,0.7609740023390783
|
| 71 |
+
O=C(NCC=C(C=CF)N1N=CC=CC1F)C(=O)[N+]1=C(NC(F)F)C=CC(F)=C1,0.7734269234866736
|
| 72 |
+
C#CN(F)C1=C(C)C(NC(=O)C(=O)N[C@@]2(F)C=C(F)C[C@H]2C(F)F)=C(N(C)F)[SH]=N1,0.7511556682044426
|
| 73 |
+
O=C(N[C@@H]1C=CC=C[C@H]1N1C=C(Cl)NN1)C1=CC(C(F)F)=NC1OC(F)C(F)F,0.7597463986512991
|
| 74 |
+
C#CC1C=C(F)CC=C1N(F)N(CF)C(=O)NNC(=O)CC1=CC(F)C(F)N1,0.7582049101667119
|
| 75 |
+
C=NN(C=CNC(=O)N[C@H]1C=C(F)N(C2=C[C@@H](F)C(F)C=C2)C1=O)CC(F)F,0.7532815673989147
|
| 76 |
+
CN(F)N1C=CC(N(F)F)N=C1[C@@H]1C=C(C#N)NC(=O)[C@@H]1C1C=CC(F)C1,0.7716004886920573
|
| 77 |
+
CC1=C([C@H](C#N)NNNC(=O)C2=C(F)C(F)C(F)C=C2)C=CC(F)C1F,0.7763998167783532
|
| 78 |
+
O=C(NNNC(=S)NC1=CC(C(F)F)C(F)C=C1)NC1=CC(F)C(F)C=C1,0.8341686003582219
|
| 79 |
+
N#CC1N=CN(CC(F)F)C=C1NC[C@H](OC1=NN(CF)C(F)C=C1)C(F)F,0.7625619115408502
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| 80 |
+
OC(C#CN(OC(F)CF)C(F)C(F)F)NC1=CC=C(CN2C=NC=N2)C=C1,0.7885861549217783
|
| 81 |
+
O=C(NNC(=S)C#CC1C=C(F)C=CC1F)NNC(=S)NC1=CC(F)C(F)C=C1,0.8215227237840953
|
| 82 |
+
CN(F)N(C)C(=O)C1=C(F)C(F)C(C(=O)NC2(C#N)C=CC(F)C=C2)C=C1F,0.78160137250324
|
| 83 |
+
N#CC1(NC(=O)CN(F)CC2=NC=CN2C(F)CF)C=CN(C(F)F)C=C1,0.7517919039809109
|
| 84 |
+
O=C(N/N=C/C1C=C(N(F)CF)C=C1N(F)CF)C(=O)NC1=CC=CC1=CF,0.7534803362176398
|
| 85 |
+
N#CC1(NC(=O)CN(F)CC2=CN(C(F)F)N=C2)C=CN(CC(F)F)C=C1,0.751791903980911
|
| 86 |
+
FC(F)OC=C[C@@H](N[C@@H](OC(F)F)C1=CCN2C1=CC=CC2F)N1C=NN=N1,0.7894152775724981
|
| 87 |
+
O=C(N/N=C/C1=CC=C(CF)C(N(F)F)C1F)C(=O)NC1=CCC(F)C=C1,0.7593003809980763
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| 88 |
+
O=C(NC1=CC=CC1OCC(F)F)[C@@H](SC1=C2N=CC=CN2NN1)C(F)C(F)F,0.7544636475198838
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| 89 |
+
C=CC(C(=O)NNNC(=O)C1=C(F)C(N(F)F)C=CC1)=C(F)C=CN(C)F,0.8016656920952873
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| 90 |
+
C#CC1=CC(C)=C(/C=N/N2C(=O)N[C@@](C(C)F)(C(F)C(F)F)C2=O)C(F)N1,0.7633886399008947
|