Datasets:
chaitjo
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QM9_ADiT

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132419 CC1=CC=C(F)C(=N)N1 C[C@@H]1NC(=C(C=C1)F)[NH] Cc1ccc(c(=N)[nH]1)F 2.439913
132420 CC1=CC=C(F)C(=N)O1 C[C@@H]1OC(=C(C=C1)F)[NH] CC1=CCC(=C(O1)[NH])F 36.50559
132426 CC1=CN=C(F)C(=N)N1 CC1=CN=C([C@H](N1)[NH])F Cc1cnc(c(=N)[nH]1)F 2.467456
132430 CC1=CN=C(F)NC1=N FC1=NCC(=C(N1)[NH])C Fc1ncc(c(=N)[nH]1)C 2.716904
132432 CC1=CN=C(F)OC1=N FC1=NCC(=C(O1)[NH])C Fc1ncc(c(=N)o1)C 3.147879
132434 CC1=NC=C(F)C(=N)N1 CC1=NCC(=C(N1)[NH])F Cc1ncc(c(=N)[nH]1)F 2.507626
132435 CC1=NC=C(F)C(=N)O1 CC1=NCC(=C(O1)[NH])F Cc1ncc(c(=N)o1)F 2.844303
132442 NC1=CC=C(F)C(=N)O1 [NH]C1=C(F)C=C[C@H](O1)N NC1=CCC(=C(O1)[NH])F 36.31296
132448 NC1=CN=C(F)C(=N)N1 NC1=CN=C([C@@H](N1)[NH])F Nc1cnc(c(=N)[nH]1)F 2.326718
132452 NC1=CN=C(F)NC1=N FC1=NCC(=C(N1)[NH])N Fc1ncc(c(=N)[nH]1)N 7.718431
132454 NC1=CN=C(F)OC1=N FC1=NCC(=C(O1)[NH])N Fc1ncc(c(=N)o1)N 7.830421
132462 OC1=CC=C(F)C(=N)N1 OC1=CCC(=C(N1)[NH])F Oc1ccc(c(=N)[nH]1)F 8.091429
132463 OC1=CC=C(F)NC1=N FC1=CCC(=C(N1)[NH])O Fc1ccc(c(=N)[nH]1)O 10.90061
132471 OC1=CN=C(F)C(=N)N1 OC1=CN=C([C@H](N1)[NH])F Oc1cnc(c(=N)[nH]1)F 46.87225
132472 FC1=CN=C(F)C(=N)N1 FC1=CN=C([C@@H](N1)[NH])F Fc1cnc(c(=N)[nH]1)F 2.555133
132479 OC1=NC=C(F)C(=N)N1 OC1=NCC(=C(N1)[NH])F Oc1ncc(c(=N)[nH]1)F 8.067871
132481 OC1=NC=C(F)C(=N)O1 OC1=NCC(=C(O1)[NH])F Oc1ncc(c(=N)o1)F 36.06659
132482 OC1=CN=C(F)OC1=N FC1=NCC(=C(O1)[NH])O Fc1ncc(c(=N)o1)O 3.104492
132856 CC1=CNC(=N)C(F)=C1 CC1=CC(=C(NC1)[NH])F CC1=CNC(=C(C1)F)[NH] 7.738028
132857 CC1=CNC(=N)C(F)=N1 CC1=CN[C@H](C(=N1)F)[NH] Cc1c[nH]c(=N)c(n1)F 7.775181
132864 CC1=NC(F)=CNC1=N FC1=NC(=C(NC1)[NH])C Cc1nc(F)c[nH]c1=N 2.146443
132869 NC1=CC(F)=COC1=N FC1=COC(=C(C1)N)[NH] Nc1cc(F)coc1=N 7.580529
132871 NC1=CNC(=N)C(F)=C1 NC1=CC(=C(NC1)[NH])F NC1=CNC(=C(C1)F)[NH] 7.313243
132872 NC1=CNC(=N)C(F)=N1 NC1=CN[C@@H](C(=N1)F)[NH] Nc1c[nH]c(=N)c(n1)F 7.772117
132875 NC1=COC(=N)C(F)=C1 NC1=CC(=C(OC1)[NH])F NC1=COC(=C(C1)F)[NH] 7.280375
132879 NC1=NC(F)=CNC1=N FC1=NC(=C(NC1)[NH])N Nc1nc(F)c[nH]c1=N 34.64780
132883 OC1=CNC(=N)C(F)=C1 OC1=CC(=C(NC1)[NH])F OC1=CNC(=C(C1)F)[NH] 2.429326
132884 [O-]C1=CC(F)=CNC1=[NH2+] N[C]1NC=C([CH]C1=O)F FC1=CNC(=C(C1)[O])N 7.973456
132885 FC1=CNC(=N)C(F)=C1 FC1=CNC(=C(C1)F)[NH] Fc1cc(F)c[nH]c1=N 2.388844
132886 OC1=CNC(=N)C(F)=N1 [NH][C@@H]1NC=C(N=C1F)O Oc1c[nH]c(=N)c(n1)F 2.729384
132887 FC1=CNC(=N)C(F)=N1 [NH][C@H]1NC=C(N=C1F)F Fc1nc(F)c[nH]c1=N 2.854220
132891 OC1=CC(F)=COC1=N FC1=COC(=C(C1)O)[NH] Oc1cc(F)coc1=N 57.39000
132892 FC1=COC(=N)C(F)=C1 FC1=COC(=C(C1)F)[NH] Fc1cc(F)coc1=N 2.657009
132904 CC1=COC(=N)C=C1F [NH]C1=CC(=C(CO1)C)F [NH]C1=C[C@@H](C(=CO1)C)F 2.549055
132908 CC1=NC(=N)NC=C1F [NH]C1=NC(=C(CN1)F)C Cc1nc(=N)[nH]cc1F 2.303156
132915 NC1=CNC(=N)N=C1F [NH][C@@H]1NC=C(C(=N1)F)N [NH]C1=NC(=C(CN1)N)F 50.21248
132918 NC1=COC(=N)C=C1F [NH]C1=CC(=C(CO1)N)F [NH]C1=C[C@@H](C(=CO1)N)F 51.84394
132927 FC1=CNC(=N)C=C1F [NH]C1=CC(=C(CN1)F)F Fc1c[nH]c(=N)cc1F 35.75814
132931 FC1=COC(=N)C=C1F [NH]C1=CC(=C(CO1)F)F N=c1occ(c(c1)F)F 32.54731
132938 FC1=COC(=N)NC1=N [NH]C1=C(F)CO[C@@H](N1)[NH] Fc1coc(=N)[nH]c1=N 2.334760
132943 CC1=CNC=C(F)C1=N FC1=C([NH])C(=CNC1)C Cc1c[nH]cc(c1=N)F 1.944642
132945 CC1=COC=C(F)C1=N FC1=C([NH])C(=COC1)C Cc1cocc(c1=N)F 2.065281
132951 OC1=CNC=C(F)C1=N FC1=C([NH])C(=CNC1)O Oc1c[nH]cc(c1=N)F 37.14780
132952 FC1=CNC=C(F)C1=N [NH]C1=C(F)CNC=C1F Fc1c[nH]cc(c1=N)F 2.663925
132953 FC1=COC=C(F)C1=N [NH]C1=C(F)COC=C1F Fc1cocc(c1=N)F 2.798555
132955 CN1C(=N)C=CN=C1F [NH]C1=CCN=C(N1C)F Cn1c(F)nccc1=N 2.452064
132957 CN1C(=N)N=CN=C1F CN1C(=NCN=C1F)[NH] [NH]C1=NC=N[C@@H](N1C)F 2.605427
132965 CN1C=C(F)C=NC1=N FC1=CN=C(N(C1)C)[NH] Cn1cc(F)cnc1=N 56.53038
132967 CN1C=C(F)N=CC1=N FC1=NC=C(N(C1)C)[NH] Fc1ncc(=N)n(c1)C 2.593725
132969 CN1C=CC(=N)C(F)=C1 CN1CC=C(C(=C1)F)[NH] CN1CC(=C(C=C1)[NH])F 2.089902
132971 CN1C=NC(=N)C(F)=C1 CN1CN=C(C(=C1)F)[NH] CN1CC(=C(N=C1)[NH])F 2.286877
132977 CN1C=NC(=N)N=C1F CN1C=N[C@H](N=C1F)[NH] Cn1cnc(=N)nc1F 2.918943
132983 CN1C=NC(F)=CC1=N F[C@@H]1N=CN(C(=C1)[NH])C Fc1ncn(c(=N)c1)C 2.358870
132985 CN1C=NC(F)=NC1=N CN1CN=C(N=C1[NH])F CN1C=N[C@H](N=C1[NH])F 2.646271
132987 CN1C=CC=C(F)C1=N CN1CC=CC(=C1[NH])F Cn1cccc(c1=N)F 8.291607
132989 CN1C=CN=C(F)C1=N CN1C=CN=C([C@H]1[NH])F Cn1ccnc(c1=N)F 2.878870
132991 CN1C=NC=C(F)C1=N FC1=C([NH])N(C=NC1)C Cn1cncc(c1=N)F 2.474447
132995 CN=C1C=CNC(F)=C1 C[N]C1=C[C@@H](NC=C1)F C[N]C1=CCNC(=C1)F 1.775639
132996 CN=C1C=CNC(F)=N1 CN=c1cc[nH]c(n1)F C[N]C1=CCNC(=N1)F 8.907595
132999 CN=C1N=CNC(F)=N1 C[N]C1=NCNC(=N1)F CN=c1nc(F)[nH]cn1 36.40432
133003 CN=C1N=CNC=C1F C[N]C1=NCNC=C1F CN=c1nc[nH]cc1F 2.552727
133005 CN=C1NC(F)=CC=C1 C[N]C1=CCC=C(N1)F CN=c1cccc([nH]1)F 8.736053
133008 CN=C1NC(F)=NC=C1 C[N]C1=CCN=C(N1)F CN=c1ccnc([nH]1)F 2.644411
133009 CN=C1NC(F)=NC=N1 C[N]C1=NCN=C(N1)F C[N]C1=NC=N[C@@H](N1)F 2.856977
133014 CN=C1OC(F)=NC=N1 C[N]C1=NCN=C(O1)F C[N]C1=NC=N[C@@H](O1)F 4.435223
133015 CN=C1NC=C(F)C=N1 C[N]C1=NC=C(CN1)F CN=c1ncc(c[nH]1)F 58.26202
133017 CN=C1OC=C(F)C=C1 C[N]C1=CCC(=CO1)F CN=c1ccc(co1)F 58.22730
133022 CN=C1NC=NC(F)=N1 C[N]C1=NC(=NCN1)F C[N]C1=N[C@@H](N=CN1)F 3.368118
133023 CN=C1OC=CC(F)=C1 C[N]C1=CC(=CCO1)F CN=c1cc(F)cco1 57.86936
133026 CN=C1OC=NC(F)=N1 C[N]C1=NC(=NCO1)F C[N]C1=N[C@@H](N=CO1)F 3.738190
133030 CN=C1OC=CC=C1F C[N]C1=C(F)CC=CO1 CN=c1occcc1F 2.907751
133143 CC1=C(F)C(=O)N=NO1 [O][C][C](C(=O)C)F.N#N O=c1nnoc(c1F)C 54.28061
133152 CC1=C(F)C=NNC1=N [NH]C1=C(C)[C@H](C=NN1)F Fc1cn[nH]c(=N)c1C 2.714154
133159 CC1=C(F)N=NNC1=N CC1C([NH])NNNC1F N=C1N[N]N=C([C@@H]1C)F 2.793271
133163 CC1=C(F)NN=CC1=N F[C@H]1NN=CC(=C1C)[NH] N=c1cn[nH]c(c1C)F 9.105548
133167 CC1=C(F)ON=NC1=N [NH][C][C](C(=O)F)C.N#N FC1=C(C)C(=N[N]O1)[NH] 43.29811
133168 CC1=C(F)ON=NC1=O [O][C][C](C(=O)F)C.N#N O=c1nnoc(c1C)F 40.10211
133176 CC1=CC(F)=NNC1=N FC1=NNC(=C(C1)C)[NH] Cc1cc(F)n[nH]c1=N 2.589824
133180 CC1=CNN=C(F)C1=N CC1=C([NH])C(=NNC1)F N=c1c(C)c[nH]nc1F 2.671418
133184 CC1=NC(=N)NN=C1F [NH]C1=N[C@H](C(=NN1)F)C Fc1n[nH]c(=N)nc1C 3.121538
133194 CC1=NNC(=N)C(F)=N1 CC1=NN[C@H](C(=N1)F)[NH] Cc1nc(F)c(=N)[nH]n1 29.17821
133196 CC1=NNC(=N)N=C1F [NH]C1NNC(C(N1)F)C [NH]C1=N[C@@H](C(=NN1)C)F 2.984303
133201 CC1=NNC(F)=CC1=N CC1=NN[C@@H](C=C1[NH])F N=c1cc(F)[nH]nc1C 32.96943
133203 CC1=NNC=C(F)C1=N FC1=C([NH])C(=NNC1)C N=c1c(F)c[nH]nc1C 1.931522
133228 CN1C=NC(=N)C(F)=N1 CN1CN=C(C(=N1)F)[NH] Cn1cnc(=N)c(n1)F 3.401951
133230 CN1N=C(F)C=CC1=N FC1=NN(C(=CC1)[NH])C Cn1nc(F)ccc1=N 3.060510
133232 CN1N=C(F)C=NC1=N FC1=NN(C(=NC1)[NH])C Fc1cnc(=N)n(n1)C 3.119892
133242 CN1N=CC(F)=CC1=N CN1N=C[C@@H](C=C1[NH])F Cn1ncc(cc1=N)F 2.455838
133244 CN1N=CC(F)=NC1=N FC1CNN(C(N1)[NH])C F[C@@H]1C=NN(C(=N1)[NH])C 2.777911
133246 CN1N=CC=C(F)C1=N FC1=C([NH])N(N=CC1)C Fc1ccnn(c1=N)C 27.28898
133248 CN1N=CN=C(F)C1=N CN1N=CN=C([C@H]1[NH])F Cn1ncnc(c1=N)F 2.778422
133256 CN1N=NC(F)=CC1=N CN1NNC(CC1[NH])F CN1[N]N=C(CC1=N)F 2.453928
133260 CN1N=NC=C(F)C1=N FC1CNNN(C1[NH])C CN1[N]N=C[C@H](C1=N)F 2.822281
133263 CN=C1C=C(F)ON=N1 C[N][C][CH]C(=O)F.N#N C[N]C1=N[N]OC(=C1)F 60.14292
133266 CN=C1C=NNC(F)=C1 C[N]C1=C[C@@H](F)NN=C1 CN=c1cc(F)[nH]nc1 28.92182
133274 CN=C1N=NOC(F)=N1 C[N][C][N]C(=O)F.N#N C[N]C1=N[C@@H](ON=N1)F 53.67361
133277 CN=C1NN=C(F)C=C1 C[N]C1=CCC(=NN1)F CN=c1ccc(n[nH]1)F 2.600914
133278 CN=C1NN=C(F)C=N1 C[N]C1=NCC(=NN1)F CN=c1ncc(n[nH]1)F 3.104544
133280 CN=C1NN=CC(F)=C1 C[N]C1=C[C@H](C=NN1)F CN=c1cc(F)cn[nH]1 2.799340
133281 CN=C1NN=CC(F)=N1 C[N]C1NNCC(N1)F C[N]C1=N[C@@H](C=NN1)F 3.780226