diff --git "a/deployment/deployment_5/train.csv" "b/deployment/deployment_5/train.csv" new file mode 100644--- /dev/null +++ "b/deployment/deployment_5/train.csv" @@ -0,0 +1,2444 @@ +SMILES,y +CCn1cc(C2CCN(Cc3ccc(C#N)cc3)CC2)cn1,2.27343882 +Cc1ccc2nc(-c3ccc(N(C)C)cc3)[nH]c2c1,3.402485094 +COCC(=O)N(CC1CCCO1)c1nc2c(s1)CCc1c-2cnn1C,1.152288344 +C[C@]1(O)CN(C(=O)Cn2cnc3ccccc32)CC[C@@H]1Oc1ccccc1,2.256782669 +CN(Cc1ccc(C(=O)O)cc1)C(=O)c1ccnn1C,1.027920136 +CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1,2.229894203 +CNC(=O)c1sc2ncccc2c1[C@H]1CC[C@H](CNC(=O)COc2ccccc2)CC1,3.027395685 +O=C(NCCc1cnn(-c2ccccc2)c1)N1CCC1,1.738788483 +O=C1CCCN1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.19529066 +Cn1cccc(C(=O)NCc2nc(C(C)(C)C)no2)c1=O,2.13664448 +O=c1[nH]c2ccccc2n1C1CCN(CCOc2ccccc2)CC1,2.552304327 +CC1(C)[C@@H]2C[C@H]1[C@@]1(O)[C@@H](C2)Oc2c(ccc(O)c2C(=O)NCCc2ccccn2)[C@@H]1O,2.959167844 +CONC(=O)c1c2c(nc3ccccc13)CCC2,1.027920136 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+CCc1noc(C2CCC(NCC3CCC(F)(F)CC3)CC2)n1,2.379492251 +O=C(CC1c2ccccc2CCc2ccccc21)NCCN1CCOCC1,3.305804777 +Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)C1CCCCC1,1.027920136 +Clc1ccc(Cc2nc(-c3cccnc3)no2)cc1,2.340313212 +COc1ccc(CNC(=O)CCSc2nc3c(=O)n(C)c(=O)n(C)c3n2C)cc1,2.392191039 +Cc1ccc(CCNC(=O)N2CC(C)(C)OC(C)(C)C2)cn1,1.882877294 +Cc1nc(C)c(C)c(NCc2cc(-c3ccc(F)cc3)no2)n1,2.384555906 +CC(C)CN(Cc1cnn(C)c1)C(=O)c1cccc(-c2cnccn2)c1,3.676246468 +O=C(Nc1ncccc1OC(F)F)C1CCCCC1,3.038994297 +CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)COc2ccc(C(C)C)cc2)CC1,3.298423152 +CC(C)c1noc(CN(C)C2CCCC2)n1,2.817506534 +Cc1ccc(NC(=O)CN2CCCC(c3nc4ccccc4o3)C2)cc1C,3.41640083 +CC1CCC(N(Cc2nnc(C3CCC3)o2)C2CCC(O)CC2)CC1,3.208045043 +c1ccc(-c2ccc(Cn3ccnc3-c3cc4n(n3)CCCNC4)cc2)cc1,2.600990311 +CC1(C)COCCN1Cc1cnn(-c2ccccc2)n1,3.02917754 +CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@@H](O)CC4)c3)c2C1,2.032219736 +O=C(O)c1ccccc1-n1cnc(CN2CCCC2)c1,1.027920136 +CCc1nnc(Oc2cccnc2)c(C#N)c1CC,1.333507729 +CCOc1ccccc1CNCCc1c[nH]c2ccccc12,3.335979142 +O=C(NC1CCCC1)C(=O)c1ccc2c(c1)CCC2,2.957847591 +CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2,2.556304914 +CCN1CCCN(C(=O)Nc2ccc(COC3CCCC3)cc2)CC1,2.457959064 +Cc1nc(-c2ccccc2)nc(O)c1C,1.735087664 +Cc1ccc(C(=O)NCCc2csc(C)n2)cn1,1.051846838 +CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,1.027920136 +Cc1cccc(Oc2cc(CN)ccn2)c1C,2.721654835 +Cc1cc(C(=O)Nc2cccc(-c3cnco3)c2)c2c(C)nn(C)c2n1,1.875477986 +O=C(CSc1ccc2c(c1)OCCO2)NC1CCCC1,3.765053253 +CSCCc1nc(-c2cc(C)nc3cc(F)ccc23)n(CCO)n1,2.166385705 +CC(C)CCNC(=O)c1ccc2ccccc2n1,2.805974993 +CCc1ccc(-c2nccn2Cc2c(C)nn(CC)c2C)o1,3.480109321 +Cc1nn(C)c2ncnc(N(C)Cc3cccc(Cl)c3)c12,2.814166324 +CCc1nnc(NC(=O)c2ccc3cc(OC)ccc3n2)s1,2.021900133 +N#CCCCN1CCN(c2cc(C#N)ccn2)CC1,2.255197704 +Cn1c(=O)n(C)c2cc(CN3CCC(c4ccc(Cc5ccccc5F)cn4)CC3)ccc21,2.033885953 +c1cc(-c2noc(CN3CCOCC3)n2)ccn1,1.474667812 +Cc1cc2ccccc2n1CC(=O)N1CCc2ccc(O)cc2C1,2.658493149 +Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCOCC3)C2)cc1,2.764442906 +Cc1cc(C)nc(-n2nc(C)c(CC(=O)NC3CCCCCC3)c2C)n1,2.919948425 +Cc1cc(C)c(-n2cccn2)c(-c2cn(C[C@@H]3CCCO3)nn2)c1,2.704983974 +CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1,2.148278664 +Cn1cc(CN2CCCC(c3ccnc(Nc4cnccn4)c3)C2)cn1,2.253381626 +COc1cc(C)cc(OC)c1-c1ccc(OCC(N)=O)cc1,2.403695195 +Cc1cc(C)cc(C(=O)Nc2nn(C(C)(C)C)cc2C#N)c1,2.430890608 +O=C([C@H]1CCCN(Cc2ccc(Cl)cc2)C1)N1CCc2ccccc2C1,3.584599974 +COCCN(C)c1ccc(CN2CCOC3(CCCC3)C2)cn1,2.801295294 +CC1=CCN(C(=O)c2cc(C)nc3cc(C)cc(C)c23)CC1,3.329441815 +Cc1ccc(C)c(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1,3.288203602 +Cn1cc(CN2CCc3nc4ccccc4c(=O)n3CC2)cn1,1.298460069 +Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@@H]3CC(=O)O)c1,1.451479405 +CCCS(=O)(=O)c1nc(NC2CC2)cc(-c2ccc3c(ccn3C3CC(C)(C)NC(C)(C)C3)c2)n1,2.09095251 +CONC(=O)c1c(C)nn(C)c1Cl,1.027920136 +CNC(=O)CN1CCCN(C(=O)c2c(C)nn(-c3ccccc3)c2Cl)CC1,1.943123377 +CCc1nnc(NC(=O)Cc2cccc(F)c2)s1,1.882649742 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+O=C(O)c1ccc(CN2CC[C@H](c3nc4cc(Cl)ccc4o3)C2)cc1,1.249736305 +O=C(CC1CCN(c2ncc(Cl)cn2)CC1)N1CCOCC1,1.671108018 +CCN1CCC(Nc2ncnc3c2cnn3C)CC1,1.340265601 +COc1ccc(CCn2c(C3CC3)n[nH]c2=O)cc1,2.563022817 +CC1(C(=O)O)CCN(Cc2ccccc2)CC1,1.027920136 +CC(=O)N1CCC(c2ccc(C(=O)O)cn2)CC1,1.027920136 +COc1ccc(-c2noc([C@@H]3CCCN3Cc3cccnc3)n2)cn1,3.09247396 +Nc1ccc(C(=O)N2CCOCC2)c(Cl)c1,1.027920136 +CC(=O)Nc1cccc(CN2CCCN(C(C)=O)c3ccccc32)c1,2.96343978 +N#Cc1ccc(OC2CCNCC2)cc1,1.027920136 +CN1C(=O)[C@H]2CN(CC3=CC[C@H]4C[C@@H]3C4(C)C)C[C@H]2C1=O,3.379188723 +COc1cccc([C@@H](C)n2cnc3cn(C)nc3c2=O)c1,1.827265857 +CCOc1ccc(Nc2nc(-c3c(C)nc4ccccn34)cs2)cc1,2.654183283 +N#Cc1cccc(CN2CCN(CCO)CC2)c1,2.100518731 +CCn1nc(CNC(=O)c2nc(C)c[nH]2)c2ccccc21,2.372549326 +CC(C)(C)CC(=O)N1CCC(OCCCN)CC1,1.027920136 +O=C(CC(=O)N1CCCC1)N1CCCC1,1.027920136 +COc1ccc(CCNCc2ccc(-c3ccccc3)o2)cc1OC,3.03685317 +O=C(Nc1nncs1)c1cccnc1,1.027920136 +C#CCOc1ccc(OC)cc1C(N)=O,1.8650862 +COc1ccc(CN2CC(c3ccncc3)C2)cc1Cn1cccn1,2.599287965 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+O=C(CCCc1cc(Cl)sc1Cl)N1CC[C@H](O)C1,2.703739201 +CC(C)Nc1ccc(-c2cc3c(cc2CO)OCCO3)cn1,3.757414175 +O=C1CN(C(=O)c2ccc(F)cc2)CCN1,1.027920136 +CN(C)Cc1ccc(-c2ccccc2C(=O)O)cc1,1.027920136 +CCC(C)(C)NC(=O)C1(Cc2ccc(-c3cc(F)ccc3OC)cc2)CCOCC1,3.006561448 +Cc1cc(CN2CCN(c3ncccn3)CC2)on1,1.961392615 +COc1ccc(NC(=O)CN2CCC(c3cc(-c4cnc(N)nc4)cc(C)n3)CC2)cc1,2.389036663 +CCN1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1,3.159066443 +CN(Cc1ccc(OC(F)(F)F)cc1)Cc1cn(C)nn1,2.462612097 +CC(C)(C)c1cc(NS(=O)(=O)c2cccc(F)c2)cc(C(C)(C)C)c1,2.485189486 +CNC(=O)c1ccc(N2CCCC2)nc1,1.764295715 +O=C(c1cc(F)ccc1F)N1CCN(C(=O)C2CC2)CC1,1.295984701 +CC(C)CCn1ccc(NC2CCN(C(C)C)CC2)n1,2.181168765 +Nc1c(-c2ccc(F)cc2)ncn1Cc1ccccc1,2.570413333 +O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(O)c(O)c2)n1,2.040163077 +Cc1ccc(=O)n(CCOc2cc(F)cc(Br)c2)n1,2.954910808 +CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1,1.230448921 +O=C(c1ccc(-c2ccncc2)cc1)N1CCC(O)(CN2CCCC2)CC1,1.880870733 +CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)COc1ccccc1Cc1ccccc1,3.167441401 +CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,2.04821644 +COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C,1.862783943 +COc1cccc(-c2ccc(C(=O)N(C)Cc3c(C)nn(C(C)C)c3C)o2)c1,3.293288066 +c1ccc(-c2noc(NC3CC3)n2)cc1,2.250100263 +Clc1ccc(COc2cccc(N3CCNCC3)c2)cc1,2.50573588 +CC1CCC(CNC2(CCO)CCOCC2)CC1,3.078732968 +c1ccc(Nc2nc(N3CCNCC3)nc(N3CCOCC3)n2)cc1,1.755951041 +CN(C)CCNc1c2c(c(C#N)c3nc4ccccc4n13)CCCC2,2.43117392 +COc1ccc(CN2CCC(c3cc[nH]n3)CC2)cn1,2.011096563 +Cc1nc2ccccc2n1CCNc1ncccn1,2.476375075 +Cc1cccc(C(=O)N(C)CCc2cnccn2)c1,2.150455552 +CN(C)c1ncc(CN2CCC(Cc3ccc(F)cc3)CC2)s1,3.409779319 +CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1,1.559511632 +COc1nc2c(cc1CNC(=O)N1CC[C@@H](O)C1)C(=O)N(C1CCCC1)C2,1.027920136 +Cc1nsc(NCc2cncs2)n1,1.226135722 +Cc1nnc(NCCc2ccc3c(c2)OCO3)c(C#N)c1C,2.970806966 +CN(Cc1ccc(N)nc1)c1ncccn1,1.357401175 +O=C(CN1CCSC1=O)Nc1ccccc1F,1.027920136 +CCc1cc(-c2ccc(OC)c3ncccc23)nc(N2CCOCC2)n1,1.979156696 +COCC1(C(=O)N(C)Cc2ccc3ccccc3n2)CCC1,3.620792936 +c1ccc(N2CCOCC2)c(CNc2cc(N3CCCC3)ncn2)c1,3.181840445 +O=C(Nc1cn(CCOCC(F)(F)F)nc1-c1ccccn1)c1coc(-c2cn[nH]c2)n1,2.714584561 +C1CN(c2nc3c(c(N4CCSCC4)n2)SCC3)CCS1,3.183513834 +CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1,1.814447379 +COc1ccc(OC)c(S(=O)(=O)NCCC(=O)Nc2ccccc2C)c1,2.789264041 +CNCc1cc(N(C)C)nc(C2CCCN2C(=O)CCc2c[nH]c3ccccc23)n1,2.591536507 +O=C1CCC(=O)N1Cc1nc(Cc2ccccc2)cs1,2.16201447 +Cc1ccc(NC(=O)[C@H]2COc3ccccc3O2)nc1,3.12093635 +N#CCN1CCCN(Cc2ccc(C#N)cc2)CC1,2.426488489 +Cc1cccc(O[C@H]2CN(Cc3ccc(OCCCO)cc3)C[C@@H]2O)c1,2.846643238 +Cc1cc(C)cc(OCCN(C)C(=O)NCCN2CCCCC2=O)c1,3.114870416 +COc1cncc(-c2ccnc3[nH]ccc23)c1,2.021267879 +OC1(Cn2nnc(-c3cccnc3)n2)CCCCC1,2.151700732 +Cc1ccc(CNC(=O)CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1,2.224209228 +O=C(Nc1nc2cc(C(F)(F)F)cc(NC3CC3)n2n1)c1cccnc1,1.598024072 +COc1ccc(CNc2ncc(-c3ccc4c(c3)OCO4)n2C)c(OC)c1,3.202609543 +Cc1noc(C)c1C(=O)N1CCCN(c2ccc(F)cc2)CC1,2.753002846 +Cc1cc(C)n(-c2ccc(C(=O)NCc3cccnc3)cc2)n1,1.974971994 +O=c1c2cccnc2ncn1[C@H]1CCN(Cc2ccccc2)C1,2.208779845 +Cc1ccc(C(=O)NC2CCN(CC#N)CC2)cc1Br,1.989467616 +COc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2N)cc1,2.746921299 +CN(C)c1ccnc(NC(=O)c2cnsn2)c1,2.446835293 +CCCCOc1ccc(C(=O)NCc2cc(C)on2)cc1,2.624314074 +Cc1ccc(CNC/C=C/c2ccccc2)cn1,2.61324333 +CC1Cc2ccccc2N1C(=O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1,3.013243501 +COc1ccc(/C=C/C(=O)c2c(C)nc3ccccc3c2N)c(OC)c1,2.91044777 +COc1nn(C)cc1C(=O)Nc1cccc2cnccc12,2.255957185 +O=C1NCC2(C/C=C/CCOc3ccccc31)CCN(C(=O)c1ccc3[nH]nnc3c1)CC2,2.217328623 +Cc1cnccc1-c1cnc(N(C)C)nc1-c1ccco1,3.352055299 +NC(=O)CN1CCC(Oc2cccc(F)c2)CC1,1.854700676 +O=C(Nc1cnccc1-c1ccc(Cl)cc1)c1ccnc(NC(=O)C2CC2)c1,1.880241776 +Cc1cc(C(=O)NC(C)(C)C#N)nn1-c1ccc(F)cc1,1.294201601 +CNC(=O)CCc1nc(-c2ccccn2)no1,1.027920136 +O=C(C1CC1c1ccccc1F)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,3.076226338 +CCC(CC)NC(=O)c1ccc(C#N)c(C)n1,1.699013432 +Cc1cc(C)cc(OCCN(C)C(=O)NCCS(=O)(=O)N(C)C)c1,3.039175688 +CCOC1CCN(C(=O)Cn2c(=O)[nH]c3ccccc32)CC1,1.305566314 +Cc1nccc(-c2cccc(NCC(=O)N(C)c3ccccc3)c2)n1,2.602668663 +Cc1cc(CNC(=O)N(C)Cc2c(C)nn(C)c2C)cnc1C,2.049679216 +c1ccc(C(c2ccccc2)c2noc(Cn3cnc(C4CC4)n3)n2)cc1,3.178832542 +COc1cccc(C(=O)N(C)CC(F)(F)F)c1OCCCN,1.914142097 +O=C1CCC(=O)N1Cc1nc(C23CC4CC(CC(C4)C2)C3)cs1,3.144807014 +COc1ccccc1-c1cc(NC(=O)c2cccc(N3CCNC3=O)c2)[nH]n1,2.012702277 +CCCC(=O)Nc1ccc(-n2cccn2)nc1,1.502577322 +O=C(NN1CCOCC1)c1ccc(Cl)c(Cl)c1,1.027920136 +COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)/C1=C(/C)NCc1ccc(OC)cc1,2.701906309 +Cc1ccsc1C(=O)NCc1ccc2c(c1)OCCCO2,2.978817107 +COCC1(CNC(=O)c2ccc(-n3cccn3)cc2)CCC1,2.691908606 +NC(=O)C1(CCCc2ccccn2)CCNCC1,1.925827575 +O=C(Nc1ccc(Cl)nc1)NC1CCN(C2CCCC2)CC1,1.027920136 +COCCN(C)C(=O)c1ccc(-c2cccc(-c3noc(C)n3)c2)cc1,1.87602144 +CC(C)NC(=O)CN(C)c1ccc(Cl)c(C#N)n1,1.940247458 +CN(C)c1ccc(C(=O)N2CCN3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C2)cc1,2.589451384 +COCCCNc1ncc(-c2cc(C)no2)c(C(C)C)n1,3.77518235 +Cc1ccc(CNC(=O)c2cccs2)cn1,1.027920136 +[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC,1.417438476 +Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12,2.238813599 +Cc1ccnc2[nH]c(CSCc3ccccc3)nc12,2.810902938 +CN1N=C(SCc2ccc(Cl)cc2Cl)Sc2c1cnn(C)c2=O,3.276576911 +Clc1ccc(C2(c3ccc(-c4cn[nH]c4)cc3)CCNCC2)cc1,1.027920136 +O=C(c1cc(-c2ccc(F)cc2)on1)N1CC[C@H](Oc2ccccc2F)[C@@H](O)CC1,2.777962291 +CCN(C)S(=O)(=O)N(C)Cc1cnc2ccccc2c1,3.364869049 +COc1cccc(C)c1C(=O)N(C)CCCn1cccn1,2.699194911 +CCCc1nn(CCCN2CCCCC2)c(=O)o1,3.203114514 +O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1,2.008417048 +COc1cccc(C(=O)C[n+]2cc(-c3ccc(F)cc3)n(C)c2N)c1,1.655196081 +Cc1ccc(C(=O)N(C)Cc2ccccn2)c(O)c1,2.680768685 +COc1cc(C#N)ccc1Cn1ccnc1C(C)C,2.219733806 +N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(Cc4ccc(F)cc4)C2)C3)c1,3.168006931 +Cn1cc(CCNc2cncc(Br)c2)cn1,2.0416374 +O=C1CC(N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C(=O)N1c1ccccc1,3.1082077 +COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC,2.084995734 +COCc1nn(CCCN2CCCCC2)c(=O)o1,2.568772974 +NC(=O)Cn1cc(-c2ccc(F)cc2)cn1,1.027920136 +O=c1c(CO)cc2cc3c(cc2n1Cc1ccccn1)CCC3,3.069236918 +CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c32)cc1,1.818423855 +O=c1oc2cccnc2n1Cc1ncc(-c2ccc(F)cc2)o1,1.027920136 +c1cc(-c2nnc(NCc3cncs3)o2)ccn1,1.96109347 +C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21,1.535711754 +Cc1noc(C2CCN(CCc3ccccc3)CC2)n1,2.651511578 +Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1,1.494405076 +Brc1nnc(N2CCC(OC3CCCC3)CC2)s1,3.492200892 +O=C(Nc1cccc(Cl)c1F)c1cccc(N2CCCC2=O)c1,2.951315658 +O=C(Nc1cc[nH]n1)c1ccc2c(c1)[nH]c(=O)n2C1CCCC1,1.728118306 +COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,2.72806226 +COc1cccc(Oc2ccc(NC(=O)CN3CCCCC3=O)cn2)c1,1.8853386 +CC(C)[C@@H](C(=O)Nc1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O,2.418869481 +COc1ccnc(N2CC(n3nc(C)cc3C)C2)n1,1.645540161 +CCn1c(CN2CCCCCC2)nc2ccccc2c1=O,3.350809136 +CN(Cc1cnn(C)c1)c1ncnc2c1oc1ccccc12,2.703378228 +CCc1cc2c(OCC(=O)N3CCCC3)ncnc2s1,2.775980878 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