Upload Scaffold_Hop/medium.csv

Scaffold_Hop/medium.csv

@@ -0,0 +1,151 @@
+smiles,score
+COc1ncc(Nc2ncc([C@@H](C)O)cc2-c2nc(C)nc(N)n2)cc1F,0.5007215007215007
+CC(C)(C)c1ccc(-c2ncnc(Nc3ccc4c(c3)OCCO4)n2)cc1,0.5062038198801059
+CCOc1cc2ncnc(Nc3ccc(C)c(Cl)c3)c2c2c1OCCO2,0.5088349805330937
+COc1ccc2[nH]cc(CCNc3cc(-c4ccccc4OC)ncn3)c2c1,0.5037908496732025
+COc1cccc(Nc2nc(-c3cccnc3)nc3ccc(/N=C(\C)OC(C)=O)cc23)c1,0.5090665693075331
+CNc1nc(Nc2cc3nc(C)oc3cc2Cl)ncc1C(F)(F)F,0.5027361408517725
+COc1cc(Nc2ncnc3ccc(C)cc23)ccc1NC(C)=O,0.5052148518982061
+Fc1ccc2ncnc(Nc3ccc4c(c3)OCCO4)c2c1,0.5157173980703392
+Cc1ccc2ccnc(Nc3cccc(CNc4ncnc5c(C(N)=O)cccc45)c3)c2c1,0.5103005741303613
+COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1C1(O)CCC(C(=O)N(C)C)CC1,0.5011859149790184
+CCc1ccc(-n2nc3ccc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)cc3n2)cc1,0.5001295001295002
+CS(C)(=O)=Nc1cc(C(F)(F)F)c2c(Nc3ccc(F)cc3OC(CF)CF)ncnc2c1,0.5009416195856874
+CCOc1cc2nc(CN(C)C)nc(Nc3cccc(-c4csc(C(N)=O)n4)c3)c2cc1OCC,0.5149927219796215
+O=C(CBr)OCCn1c(=O)oc2cc3ncnc(Nc4ccc(Oc5cccc(C(F)(F)F)c5)c(Cl)c4)c3cc21,0.5225898256848097
+CCOC(C)Oc1cc2ncnc(Nc3ccc(C)c([N+](=O)[O-])c3)c2c2c1OCCO2,0.5486370554863705
+CCOc1cc2nc(COC)nc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC,0.5668041494813149
+CS(=O)(=O)CCNC(CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,0.5141165755919854
+Cc1nc(NCc2cc(F)ccc2F)nc(-n2ccnc2C)c1[N+](=O)[O-],0.5126705653021443
+Fc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1F,0.5493482309124768
+CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4cc(Br)ccc4OC)cc3n2)cc1,0.5010384215991692
+O=S1(=O)CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(Br)c6)c(Br)c5)c4c3)o2)CC1,0.506323396567299
+CCn1c(N)c(C(N)=O)c(=O)c2cnc(Nc3cccc(CN(C)C)c3)nc21,0.5049198452183526
+Clc1ccccc1-c1nc2ccc(Nc3ncnc4ccccc34)cc2[nH]1,0.5197472353870458
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+COc1ccc(Nc2ncccc2-c2nc(C)nc(N)n2)cc1F,0.5152431342907533
+c1ccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)cc1,0.5210727969348659
+COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1-c1ccc(=O)n(C)c1,0.5136815920398009
+Clc1ccccc1-c1cncnc1NCCc1cnc[nH]1,0.5034954633348208
+COc1ccc(Nc2ncnc3c2ccn3-c2ccc(C)cc2C)cc1Cl,0.5009391706400809
+CN(C)C(=O)c1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1,0.5212733394551576
+COCc1cc2c(Nc3cccc(-c4ncccn4)c3)ncnc2nc1C,0.6167737985919803
+O=C(CBr)OCCn1c(=O)oc2cc3ncnc(Nc4ccc(OCc5ccc(Cl)cc5)cc4)c3cc21,0.506012506012506
+Clc1cccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)c1,0.5279081898800209
+Cc1ccc(-c2cnc3ccccc3n2)cc1Nc1ncc2ccn(-c3ccccn3)c2n1,0.5203740814963259
+COC(=O)COCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12,0.5032815198618307
+COc1ncc(Nc2nc(C)ccc2-c2nc(C)nc(N)n2)cc1F,0.5004574565416285
+N#CCc1ccnc(Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)c1,0.5083619702176403
+CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21,0.5353535353535354
+Cc1cc(-c2cncs2)cc2c(Nc3ccc(F)c(Cl)c3)ncnc12,0.5379101185552798
+COc1ccc(Nc2ncccc2-c2nc(C)nc(N)n2)cc1OC,0.5152431342907533
+Cc1cccc(-c2nc(Nc3ccc4c(c3)OCO4)c3ccccc3n2)n1,0.502944640753828
+N#Cc1cc(-n2cc(-c3cccc(Nc4ncnc5ccccc45)c3)nn2)ccc1C(F)(F)F,0.5102795102795102
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+CS(C)(=O)=Nc1cc(F)c2c(Nc3ccc(F)cc3OC(CF)CF)ncnc2c1,0.5043114067504312
+CCN(CC)c1nc(Nc2ccc3ncoc3c2)nc(OC(C(F)(F)F)C(F)(F)F)n1,0.5028579394953298
+Cc1cc(C[C@H](C)Nc2ncnc3sc(C(=O)[O-])c(C)c23)[nH]n1,0.5119322555812164
+CCO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1,0.5044466959360576
+Fc1ccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)cc1,0.5380829334317706
+COCc1cc2c(Nc3cccc(-c4ccccn4)c3)ncnc2nc1C,0.6239799121155053
+Cc1nc2ncnc(Nc3cccc(-c4ccccn4)c3)c2cc1COCOBr,0.6117664191058686
+Cn1ncc2c(Nc3ccc4nc(N5CCOCC5)sc4c3)ncnc21,0.5152722443559097
+Cn1ccnc1S(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(C(F)(F)F)c4)c3c2)o1,0.5050505050505051
+COc1ccc(-c2nc(Nc3ccc(OC)c(C(F)(F)F)c3)c3ccccc3n2)cc1OC,0.501628240197994
+Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3OCc3ccon3)c12,0.5005973715651134
+Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3OCC#N)c12,0.503578154425612
+COc1nc2ncnc(Nc3cccc(-c4ccccn4)c3)c2cc1COBr,0.6269284712482468
+CC(C)Oc1ccc(Nc2nc(OCC(CO)CO)nc(=O)n2Cc2ccc(Cl)cc2)cc1F,0.5125027179821701
+COc1ccc(Nc2ncnc3onc(-c4cc(F)cc(F)c4)c23)cc1OC,0.5019649874955341
+Cc1ccc2nc(Nc3ccc4nc(C)sc4c3)nc(NCCCO)c2c1,0.5088597039816553
+CCCn1c(Nc2cccc(Cn3ccnc3)c2)nc2sc3c(c2c1=O)CCCC3,0.5048648648648649
+CCS(=O)(=O)n1cc(-c2ccnc(Nc3ccc4c(cnn4CC(=O)N(C)C)c3)n2)c2ccccc21,0.5013487475915221
+COC(=O)c1sc2nc(C)nc(N[C@H](C)Cn3cncn3)c2c1C,0.5097237705933358
+C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12)C(=O)N(C)C,0.514041514041514
+COc1ccc(Nc2nc(-c3ccccc3)nc3ncccc23)cc1OC,0.5054524020041261
+CNc1nc(Nc2ccc(-n3cncn3)c(OC)c2)nc(-c2ccccc2)n1,0.5116460492588878
+FC(F)(F)c1cccc(Nc2ncnc3ccc(-c4cncs4)cc23)c1,0.5194481138998972
+COCc1cc2c(Nc3cccc(-c4ncccn4)c3)ncnc2nc1Br,0.6167737985919803
+CN(C)[C@@H](CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,0.5243017103482219
+C=CC(=O)Nc1cccc(-c2cncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)c1,0.5038588754134509
+CN(C)c1cc(CNc2ncnc3cc(F)c(F)cc23)cc[nH+]1,0.5117117117117117
+Cn1ccc2cc(-c3ccc4ncnc(NCc5ccc6c(c5)OCO6)c4c3)ccc21,0.5005192107995846
+COc1ccccc1Sc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCCOc1ncc(Br)cn1,0.5013862230752826
+Cn1c(=O)c(S(=O)(=O)c2ccccc2)cc2cnc(Nc3ccc4ncccc4c3)nc21,0.5172975172975173
+COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1-c1ccc(=O)n(C(C)C)c1,0.5136815920398009
+C#CC(C)Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12,0.5076881936087713
+CNc1nc(Nc2cc3c(cc2Cl)n(C)c(=O)n3C)ncc1C(F)(F)F,0.5059101654846335
+COCCOc1cc2ncnc(Nc3ccc(C)c([N+](=O)[O-])c3)c2c2c1OCCO2,0.533769063180828
+CC(C)Oc1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2-c2ccc(Cl)s2)cc1F,0.5049151027703306
+Nc1nc(Nc2ccc3nc(-c4ccc(F)cc4)cc(N)c3c2)cc(-c2ccccc2F)n1,0.5056845323397344
+COc1ccc2c(N[C@@H](C)Cc3cc(C)[nH]n3)ncnc2c1OC,0.5026932230990856
+FC(F)(F)c1ccc(Nc2ccnc3nc(-c4ncncc4C(F)(F)F)ccc23)nc1,0.500282007896221
+Fc1cccc(COc2ccc(Nc3ncncc3C#Cc3ncccn3)cc2Cl)c1,0.5003367003367003
+Cc1nc2ncc(C(=O)Nc3ccc4nc(C(C)C)sc4c3)c([O-])n2n1,0.500369549150037
+O=[N+]([O-])c1cc(-c2ccsc2)cnc1Nc1ncc(Cl)c(Nc2cccc(C(F)(F)F)c2)n1,0.5029821073558648
+Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3OC(C)c3nccs3)c12,0.5034895314057827
+Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(F)(F)F)c12,0.5048118985126858
+CSCCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,0.5081817141549376
+BrSCc1cc2c(Nc3ccc4c(c3)CCC=N4)ncnc2nc1Br,0.6239799121155053
+FC(F)(F)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)nc1,0.5135802469135803
+O=S1(=O)CC2(OCCO2)c2cc3nccc(Nc4ccc5scnc5c4)c3cc21,0.5275195514239339
+Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3OC(C)C(F)(F)F)c12,0.5048118985126858
+NC(=O)c1cccc2c(Nc3ccc(F)c(Cl)c3)ncnc12,0.509568313306631
+Cc1nc2ccc(Nc3nc(C)c(Br)c(=O)n3Cc3ccc(Cl)cc3)cc2s1,0.5272222222222221
+CCOc1cc2nc(CN(C)C)nc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC,0.544930484910139
+COc1ccc(CNc2nc(-c3ccccc3)nc3ccccc23)c(OC)c1OC,0.5201624601102407
+CC(C)n1ncc2cc(Nc3ncnc4c(F)c(F)ccc34)ccc21,0.5715509854327335
+Cc1nc(N[C@H](C)Cn2cncn2)c2c(-c3ccccc3)csc2n1,0.5100271002710027
+Cc1cc(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(F)cc3OCc3ccccc3)c12,0.5175822941242557
+CS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccccc3)c12,0.5119322555812164
+Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3OC(C)C#N)c12,0.503578154425612
+CCOC(=O)c1ncn2c(NCc3cc(OC)ccc3F)ncc(-c3ccccc3)c12,0.509551656920078
+CC(C)Oc1ccc(Nc2nc(OCCCO)nc(=O)n2Cc2ccc(Cl)cc2)cc1F,0.5017646342947547
+Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3OCCC(F)(F)F)c12,0.5045871559633027
+CCOc1cc2nc(C)nc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC,0.5861415617810258
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+CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(OCc5ccccn5)cc4)c3cc21,0.504708097928437
+CN(C)c1cc2c(Nc3ccc4nc(Cc5ccccc5)[nH]c4c3)ncnc2cn1,0.5243944046400546
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+CCOC(=O)c1cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1C(C)C,0.5318823978617794
+CC(Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(F)c12)C(F)(F)F,0.503744628606507
+COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1OC,0.5003575003575004
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+Cc1nc2cnc(Nc3ccnc(-c4cnn(S(C)(=O)=O)c4)n3)cc2n1C(C)C,0.5264336917562723
+Fc1cc2ncnc(NCc3coc(-c4ccccc4)n3)c2cc1F,0.5202821869488536
+O=[N+]([O-])c1ccccc1-n1cc(-c2cccc(Nc3ncnc4ccccc34)c2)nn1,0.5222222222222223
+COc1cccc(CNc2ncnc3c(OC)c(OC)c(OC)cc23)c1,0.5080183276059564
+CCOc1cc2nc(CN3CCCC3)nc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC,0.521885521885522
+CCN(CC)c1nc(Nc2ccc3ncsc3c2)nc(OC(C(F)(F)F)C(F)(F)F)n1,0.5028579394953298
+CCOC(=O)c1cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1C,0.5318823978617794
+CCOc1cc2nc(CC(=O)O)nc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC,0.5165423599158538
+Cc1nc2ccc(Nc3ncc(Br)c(=O)n3Cc3ccc(Cl)cc3)cc2s1,0.5136054421768708
+CCOc1cc2nc(CC(C)C)nc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC,0.5622615331252168
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+COCCn1c(=O)oc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21,0.5352576776064321
+COc1cc2nc(Nc3ccc4c(ccn4Cc4ccccc4)c3)nc(Nc3ccc4c(ccn4Cc4ccccc4)c3)c2cc1OC,0.5008354218880534
+CC(C)n1cnnc1CCNc1ncnc2cc(F)c(F)cc12,0.5957025728018094
+Fc1cc2ncnc(NCc3cccc(-n4ccnc4)c3)c2cc1F,0.538794268721276
+COCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12,0.5024255024255024
+COc1cc(Nc2ncnc3cc(F)c(F)cc23)ccc1NC(C)=O,0.5360445964778918
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+COc1cc(Nc2nccc(Nc3ccc4ncccc4c3)n2)cc(OC)c1OC,0.5123042505592841
+Cc1ccc(-n2ncc3c(Nc4ccc5c(c4)OCO5)ncnc32)cc1C,0.5163701985047693
+COc1cc2ncc(C#N)c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c2cc1OC,0.5027160493827161
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+Cc1noc(C(C)Oc2cc(F)ccc2Nc2ncnc3cc(N=S(C)(C)=O)cc(C)c23)n1,0.5017131669114048
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+O=S1(=Nc2cc(C(F)(F)F)c3c(Nc4ccc(F)cc4OC(CF)CF)ncnc3c2)CCCC1,0.5043378279502456
+Cc1noc(-c2cccnc2NCc2cccc3c2OCCO3)n1,0.5064861816130851