Upload Isomers_C7H8N2O2/negative.csv

Isomers_C7H8N2O2/negative.csv

@@ -0,0 +1,151 @@
+smiles,score
+COC(=O)C1CC2=C(CN1)N(C)c1ccccc1C2,2.289734845645553e-11
+O=c1[nH]c(=O)c2ncn(CCCCCP(=O)(O)CP(=O)(O)O)c2[nH]1,9.10301983909473e-13
+Nc1nc(N)c2c(Cl)c(Cl)ccc2n1,0.2658029590889266
+O=C1CC2(CCCC2)CC(=O)N1OCCN1CCN(c2ncccn2)CC1,2.1555875853068632e-36
+CC1CCC(OC(=O)C2=NC3=C(C(=O)C[C@@H](c4ccccc4)C3)[C@H]2C)CC1,6.559988256297658e-41
+NCCc1c[nH]c(C(c2ccccc2)c2ccccc2)n1,3.053722957071417e-16
+CC1(C)N=C(N)N=C(N)N1c1cccc(OCCCCOc2ccccc2)c1,2.2273635617957438e-39
+O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1cc(Cl)c(Cl)cc1Cl,2.5174987194382783e-09
+Fc1ccc(C(OC2CC3CCC(C2)N3CCCc2ccccc2)c2ccc(F)cc2)cc1,8.569430096736127e-67
+CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CN2CCC(C)(C)C2=O)c1,2.400529682577848e-155
+Nn1c(SCCCN2CCN(c3ncccn3)CC2)nc2sccc2c1=O,1.140962319084736e-22
+C=C(C)C(=O)N[C@H](C)c1nc2ccccc2n1CCC(=O)N1CCCCCC1,3.3170786262682087e-48
+Cc1ccc(Sc2cncc3sc(C(N)=O)cc23)cc1C,1.2469252785750989e-08
+CC1(C)CC1C(=O)N/C(=C\CCCCCS)C(=O)O,1.861777495056139e-18
+CN(C)c1ncnc2c1ncn2Cc1cccc(OC(=O)C(C)(C)C)c1,6.486982722601165e-27
+Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1,3.4070640224298904e-10
+O=C(OCc1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)OCc1ccccc1,3.820623573552288e-93
+NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1,0.004086771438464
+COc1ccc(Sc2ccc(C3=NCCN3)cc2)cc1,3.322943311990999e-10
+Cc1nc[nH]c1CCN,0.2176210568652329
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+COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1,8.012387749740301e-41
+NC(=O)c1cc(-c2ccncc2)nnc1Cl,0.149568619222635
+COc1ccc(-n2nc(C)c3c2C[C@H](c2cc(OC)c(OC)c(OC)c2)CC3=O)cc1,2.036350018596633e-43
+c1ccc2c(c1)CCCc1nc(-c3ccncc3)[nH]c1-2,3.4070640224298904e-10
+N=C(N)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C(=N)N)cc3)c2)cc1,7.010314775602437e-28
+CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1,1.1282646495496604e-08
+O=P1(N(CCCl)CCCl)NCCCO1,0.0006112527611295
+COc1ccc(CCCN2CCC(CNC(c3ccccc3)c3ccccc3)CC2)cc1,6.599392672708367e-82
+CSc1ccc(/C=c2\sc3ncnn3c2=O)cc1,0.0122773399030684
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+COc1ccc2c(c1)-c1nc(-c3ccccc3)[nH]c1CCC2,3.72982564242407e-16
+CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2ccc(OC)c(OC)c2)c1,4.072490177989848e-50
+CNC(=O)[C@H](C)CN(C)Cc1cc(=O)n2cccc(C)c2[nH+]1,1.5750498977312397e-21
+CC(=N)NCCC[C@H](N)C(=O)O,0.0013603680375478
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+CCOC(=O)c1cc2c3ccccc3nc-2c[nH]1,7.300373162293296e-05
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+O=C(NCCN(c1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1,1.706521586505598e-23
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+CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cc3cn(-c4ccc(F)cc4)nn3)[C@H]2S1(=O)=O,1.7183447759316682e-16
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+C/C=C(\NC(=O)CCCC1CCCCC1)C(=O)O,5.7346784092083264e-18
+O=C(NC(CCO)c1ccccc1)c1cc(-c2ccccc2)nc2ccccc12,1.9895195189065907e-34
+CC(=O)c1cc2c3ccccc3nc-2c[nH]1,0.0048683510142297
+CC(C)(C)NCC(O)COc1cc(O)c(O)cc1F,4.193795658379545e-13
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+CCCCCCCCN1CCC(COC(c2ccccc2)c2ccccc2)CC1,5.459285920910981e-86
+O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(F)cc3c2O)cc1,4.884949749480903e-43
+O=C(N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1)[C@H]1Cc2ccccc2O1,2.5001768963346144e-16
+CC(C)Oc1cccc(-n2c(NNC(=O)Nc3ccc(Br)cc3)nc3ccccc3c2=O)c1,2.699491299820938e-36
+COc1c(C)cnc(CNC(=O)Nc2ccc(N(C)C)cc2)c1C,2.100577732998967e-26
+Cc1nc(C[C@@H](N)[C@]2([NH+](C)C)CCC[C@H](C)C2)cs1,1.3164881474367886e-29
+COc1ccccc1N1CCNCC1,1.4739199215286485e-05
+COc1ccc(S(=O)(=O)N2CN(C3CCCCC3)C(=O)C[C@@H]2C(=O)NO)cc1,8.026294591427325e-32
+O=C(/C=C/c1c(Cl)cccc1Cl)c1ccc(O)cc1,6.128349505322213e-05
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+C/C=C(\NC(=O)CC1CCCCC1)C(=O)O,6.208075409403622e-10
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+COCCCNC(=O)[C@H]1CN(C(=O)c2cccs2)CC12CCCCC2,6.023379260483389e-37
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+C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,0.0
+CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(CC#N)cc1c2C,4.3483545572463856e-27
+CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0.0
+CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,5.779325341079253e-21
+O=C(O)COc1cccc2c1CCCC2CC/C=N/OC(c1ccccc1)c1ccccc1,2.528232612901611e-59
+Nc1nc(N)c2c(n1)CCC(Cc1ccc(Cl)c(Cl)c1)C2,3.7653880736113565e-10
+O=C(O)COc1cccc2c1CCCC2CCON=C(c1ccccc1)c1ccccc1,2.2975417400923832e-51
+CCNS(=O)(=O)Nc1ccc(CCCCNCCc2c(-c3cc(C)cc(C)c3)[nH]c3ccccc23)cc1,5.21090747688675e-97
+Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,0.0001330214718888
+CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O,4.172168910160028e-11
+CCCCN(C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1)c1ccccc1,1.868064915389446e-87
+CC[C@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1C,3.784906243074357e-12
+CS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1,3.880470889650398e-70
+CC(C)NCC(O)COc1cccc2[nH]ccc12,4.995843211289969e-13
+Cc1cc(-c2c(F)cc3c(=O)c(Cc4ccncc4)cn(C4CC4)c3c2F)cc(C)n1,4.772609220770327e-34
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+COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1[N+](=O)[O-])CCCN2,2.541337894911292e-61
+CN1CCN2CC(c3ccc(N)cc3)c3ccccc3C2C1,2.6170356131872067e-24
+CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NS(=O)(=O)Cc3ccccc3)C(=O)O)cc2)c1,5.612158436934313e-58
+O=C(OC[C@H]1C[C@@H]2O[C@H]1[C@H]1C(=O)OC(=O)[C@H]12)c1cccc(Oc2ccccc2)c1,1.2995814250075031e-24
+CCCCCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(O)co1,2.6554256191126816e-107
+CSc1cccc2sc(N3CCN(C(=O)c4ccn(C(C)C)n4)CC3)nc12,1.2773626349280591e-27
+CC(C)[C@@H](C)CC(=O)NNC(=S)NC1CCCCC1,1.556146258563936e-26
+CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,3.739480061970993e-17
+CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN=C(S)Nc4ccc(C#N)cc4)cc3)[nH]c2n(CCC)c1=O,2.421512954227995e-81
+NC(=O)COc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1,4.6029705180902816e-20
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+CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCCCN(C)C)cc1)c1ccccc1,5.583037061001886e-85
+O=C(NC(Cc1ccc(O)cc1)C(=O)O)C(CS)Cc1ccccc1,1.8811288445423521e-22
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+Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0.0001330214718888
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