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Datasets:
liuganghuggingface
/
demodiff_downstream

Tasks:
Graph Machine Learning
Modalities:
Text
Formats:
csv
Languages:
English
Size:
10K - 100K
ArXiv:
Tags:
chemistry
molecular-design
in-context-learning
drug-discovery
Libraries:
Datasets
Dask
Dataset card Data Studio Files
xet
 Community
2
demodiff_downstream
File size: 15,532 Bytes
e544c66
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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smiles,score
CC(C)NC(=O)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)CCc1ccccn1,0.5943772616168207
CCCCCCCCCCOc1cccc(CCC(=O)c2c(C(=O)O)n(C)c3ccccc23)c1,0.5580421543728233
CN(C(=O)NCCc1ccccc1)S(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1,0.594394714805533
Cc1cc(C)cc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)c1,0.5660191641683444
CC(C)CN(Cc1ccccc1-c1ccccc1)[C@@H]1C[C@@H](CNC(=O)c2ccc(/C=C3\SC(=O)NC3=O)cc2)N(C(=O)c2ccccc2C(=O)c2ccc(F)cc2)C1,0.7215557751297306
CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)=C(O)O1,0.6638347802165421
CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(N2CCCC(CC(=O)N3CCOCC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1,0.6342299814445783
CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)NC(C)(C)C)C1c1ccccc1Cl,0.5117841130803638
CCCCCCCCS(=O)(=O)N(C)C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1,0.5069956536873377
Cc1cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc(C)c1OS(=O)(=O)c1ccc(C(=O)O)c(O)c1,0.5482368245113212
CCCCc1nc(Sc2ccccc2)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCCC)cc1,0.5801143974919512
CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(CC(=O)OCc3ccccc3)C2=O)CC1)c1ccc(Cl)c(Cl)c1,0.6799634772147033
CCCCCCCCCCCCCCOc1ccc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c(C(C)=O)c1,0.6687680050188088
CCCCCCCCCCCCCCOc1cc(Cl)c(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)cc1Cl,0.5482555199907492
C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc2)CC1,0.6255943694717487
CC(C)c1ccc(C(C)C)c(NC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c1,0.5276588958706395
COc1ccc(C2(OC(=O)N[C@@H](C)c3ccccc3)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1,0.552307593277791
O=Cc1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1-c1c(C=O)cc(OCc2ccccc2)c(OCc2ccccc2)c1OCc1ccccc1,0.5332885375487036
CCCc1nc(CC)c(C(=O)CCN(C(C)=O)c2cccnc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F,0.718107150271061
c1ccc2c(NCCCNCCNCCCNc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1,0.551187525557613
CC(C)Cc1nc(-c2ccccc2)cn2c(C(Cc3cccnc3)C(=O)N[C@@H](CC3CCCCC3)C(O)C3CCCCC3)nnc12,0.6207333396823798
C=C(C)[C@@]12C[C@@H](C)C34OC(Cc5ccccc5)(OC1[C@@H]3C=C(COC(=O)Cc1ccc(OC)c(N=[N+]=[N-])c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2,0.5513122078350318
COc1cc(C(=O)Nc2ccc(N3CCCCC3)c(Cl)c2)ccc1OCc1c(C)noc1C,0.5053775040553479
O=C1N(Cc2ccc3[nH]ccc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ccc2c1,0.5513924549837248
Cc1cc(SC2=C(O)OC(CCc3ncsc3C)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO,0.5595765828337952
CCCCCCCCCCCCCCOc1ccc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)cc1OC,0.6354179047572681
NCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCCN1CCCC1,0.5045153555460716
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/C3CC[C@@H](OCC(=O)Nc4ccc(O)cc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,0.5183941201268175
CCCc1c(OCCOCCOc2c(C(C)=O)ccc(OCCCCCC(=O)O)c2CCC)ccc(C(C)=O)c1O,0.6411047819538159
CCCC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,0.5029089715350686
C/C1=C/C[C@@H](c2ccc3sc(C)nc3c2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1,0.5264070309933503
CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CCC)nc3ccc(N(Cc4ccccc4)C(C)=O)cc3c2=O)cc1,0.6159881445147322
CCCCCCCCCCCC(=O)c1c(C(=O)O)n(C)c2ccc([N+](=O)[O-])cc12,0.5963790711791421
CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1,0.6353730964568816
COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3cc(C)ccc3C)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl,0.510296640159536
Cc1coc(NC(=O)c2cccc(CN3C(=O)N(Cc4cccc(C(=O)Nc5nc(C)co5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)c2)n1,0.5721371307108597
CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)CCCc1ccccc1,0.5606081100870876
CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1C(=O)OCC,0.5789430608768612
CN(CCCNC(=O)c1cccc2cc3cc(F)ccc3nc12)CCCNC(=O)c1cccc2cc3cc(F)ccc3nc12,0.6165903966140696
CCCCCCCCOC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,0.5881226712165976
CC(C)C(=O)Oc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c2)cc1OC(=O)C(C)C,0.6060916682932078
CC(C)CN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(Cc1ccc(Oc2ccccc2)cc1)CC(C)C,0.5986027162265818
CNC(=O)[C@@H](NC(=O)C(CCc1ccc(OC)cc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C,0.5198585414414881
Cc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3csc(-c4ccc([N+](=O)[O-])cc4)n3)cc2C(=O)c2ccccc2)cc1,0.5358155662911718
CN(C)CCCO/N=C(\c1ccn2c1CS[C@@H]2c1cccnc1)c1cn(C(=O)N(C)C)c2cc(-c3ccc(F)cc3)ccc12,0.552003410148431
Cc1[nH]c2ccc(O)cc2c1C1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1,0.5853673838041528
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCNC(=O)CCCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0.5648296246758294
CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1,0.6948924253576373
C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O,0.5075776153356067
COc1ccc(-c2nc(SCCCCCN(CCCCCSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)C(=O)NC(C)C)[nH]c2-c2ccc(OC)cc2)cc1,0.6574484817505956
CC(C)CC(NC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NCc1ccccc1,0.6089807186999339
O=C1N(Cc2cccc(-c3cn[nH]c3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(-c2cn[nH]c2)c1,0.5158377550174892
CCCc1c(OCCCOc2ccc(-c3cscn3)c(COC)c2CC2CC2)ccc2c1O[C@@H](C(=O)O)CC2,0.6514883773865942
NCc1ccc(NC(=O)[C@H](Cc2ccc3ccccc3c2)N=C(NC2CCCCC2)NC2CCCCC2)c(C(=O)O)c1,0.5212125244342475
Cc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)C(NC(=O)Nc1cccc(Br)c1)N=C2c1ccccc1F,0.6464687841187867
O=c1cc(C2N=NN=N2)oc2cc(OCCCN3CCC(=C(c4ccccc4)c4ccccc4)CC3)ccc12,0.6984451444305475
CO/N=C(\CN(C)C(=O)c1cc(OC)c(OC)c(OC)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1,0.6299198005185416
CC(C)NC(=O)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)CCOCCO,0.5132323420836793
Cc1ccc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCCC2CCCCN2)cc1C,0.5427141122664026
CCCCc1nn(-c2ccccc2Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,0.5172620369573302
COc1ccccc1N1CCN(CCCOc2cc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)ccc2OCc2ccc(C)cc2)CC1,0.710119514860868
O=C(Nc1cc2c(OCCC3CCCCN3)c(-c3ccc4ccccc4c3)c(O)nc2cc1Cl)NC1CC1,0.6490313240262803
CN(CCc1c[nH]c2ccccc12)C(=O)c1ccccc1C(=O)N(CCCN1CCSCC1)CCc1c[nH]c2ccccc12,0.5348275117527221
COc1cc2cc(C(=O)N3CC(CCl)c4c3cc(NC(=O)OCc3ccc([N+](=O)[O-])cc3OCC(O)CO)c3ccccc43)[nH]c2c(OC)c1OC,0.5254821866618726
COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4CCN4CCOCC4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC,0.6648206735304119
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(CC3CC3)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C,0.5517416598126977
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(N/C(S)=N/c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c1,0.6307666819508951
CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cccnc3)c2)C2CC2)c(=O)o1,0.5079526703408973
CCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1C(=O)O,0.743430171806341
CCCCCCCCCCCCn1nnnc1C(NC(=O)c1ccc(F)cc1F)c1ccccc1,0.5434291419759368
CC(C)C(=O)N(c1ccc([N+](=O)[O-])cc1)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C,0.5282402582397109
Cc1ccc(CC(O)CCc2ccccc2C(=O)N(CCO)C(C)(C)c2ccccc2)c(C(=O)N(CCO)C(C)(C)c2ccccc2)c1,0.6115908229413617
C[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1,0.5422072621619444
Cc1cccc(OCCCn2cnc(-c3ccccc3)c2C)c1NC(=O)NC1CCCCC1,0.518820294177448
CCCCc1nc2ccc(N(Cc3ccccc3)C(=O)OCC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,0.6074816481120965
CCCCN(Cc1nc(CCC)n(Cc2ccc(-c3ccccc3S(=O)(=O)NC(=O)CCC)cc2)c1C(=O)O)C(=O)CCC,0.5527055492375094
CC(=O)Nc1ccc(CN2CCC(NCC(=O)N3CCN(C(=O)c4cc(C)cc(C)c4)C[C@H]3c3ccc(Cl)c(Cl)c3)CC2)cc1,0.5767597643203433
COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)C(=O)C(COC(C)=O)NC(=O)OC(C)(C)C)c2c1,0.6568434213813015
N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccncc1,0.5501215050549544
CCCCCCCCCCCCCCNC(=O)c1cccc(NC(C)=O)c1O,0.532988758131915
CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CCC)nc3ccc(N(Cc4ccccc4)C(=O)CCCC)cc3c2=O)cc1,0.619799552724047
CCCCCCCCCCCCSC(=O)NC(=O)Oc1c(OC)cc(OC)cc1OC,0.62435761436636
O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(-c4ccc(Cl)cc4)cc3c2O)cc1,0.6516786676911994
CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1,0.6342142672894883
CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)CCCC/C=C/1C,0.5908974430212485
CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(F)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O,0.6007901473251546
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C2C1)CC(=O)[C@@H]1[C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC[C@]13C,0.5049745101961914
CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)c1cccc(OCC(=O)O)c1)c1cc(OC)c(OC)c(OC)c1,0.6124776637152793
CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C1=Nc1ccc(Cc2ccc(N=C3N(C(=O)OC(C)(C)C)CCN3C(=O)OC(C)(C)C)cc2)cc1,0.5521210903909581
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCC(=O)NCCCCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0.5581707755762843
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])Oc1ccc(C[n+]2ccsc2)cc1)OC,0.5926819358844232
Cc1cc(SC2=C(O)OC(CCC3CCCO3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO,0.5230422592981182
Cc1cccc(NC(=O)c2cccc(CN3C(=O)N(Cc4cccc(C(=O)Nc5cccc(C)n5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)c2)n1,0.6291871424391892
CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)CNC(=O)OCc1ccccc1)C(=O)Nc1ccccc1,0.5164984397132519
CCCCCCCCn1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O,0.5159347859594529
CC/C(=N/O)c1cccc(CN2C(=O)N(Cc3cccc(/C(CC)=N/O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1,0.5864493530883539
CCCCS(=O)(=O)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1,0.5244206000145971
CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)NCCN(CC)CC)C1,0.5771079027940573
COc1cccc(-n2c(=O)c3c(CN(C)Cc4ccccc4)c(-c4ccc(NC(=O)C(C)C)cc4)sc3n(Cc3c(F)cccc3F)c2=O)c1,0.5893257068843413
CCCCCCCCc1ccnc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)n1,0.5161980764203998
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(C(C)(C)C)cc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O,0.5245391430310389
CC(C)(C)c1ccc(C(Oc2ccc(C(=O)NCC(F)C(=O)O)cc2)C(=O)Nc2ccc(-c3ccccc3)cc2)cc1,0.6232362431856575
Nc1ccccc1NC(=O)CCCCCCC(=O)c1ccc(-c2ccccc2)cc1,0.5474356746018837
CSCCCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1,0.6636561597029946
CCOC(=O)C1=C(c2ccc(-n3cc(C)nc3C)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl,0.5074966597307755
CC(=O)c1cc(C(C)C)c(OC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1,0.5334240995827403
CCc1c(C)nc(O)c(NC(=O)CCCCCCCCC(=O)O)c1Cc1cc(C)cc(C)c1,0.6105023917757199
COC(=O)N(O)[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C,0.5418421301832699
CCCCCCCCCCCCn1nnc(N(CCCCCCC)C(=O)Nc2c(OC)cc(OC)cc2OC)n1,0.6671937724702578
CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NC(=O)Cc3cccnc3)c2)C2CC2)c(=O)o1,0.5684277114724526
COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C(=O)NCCCc2ccccc2)c2ccc(NC(=O)OC3CCCC3)cc12,0.6289394380141418
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0.5537664145705266
CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(Cl)cc1,0.618371215897514
O=C(Nc1ccc(C[C@H](NC(=O)C2(Cc3ccccc3)CCCC2)C(=O)O)cc1)c1c(Cl)cccc1Cl,0.6071483104208718
CN1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCC(=O)NCCc3ccccc3)c2)CC1,0.5491084998008379
Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)ccc3n(C)c12,0.5961140503319892
COc1cc2c(cc1OCCCC(=O)N1C[C@@H](CCl)c3c1cc(O)c1ccccc31)N=C[C@@H]1CCCN1C2=O,0.5089806454141512
CNC(=O)CC1CCCN(C2CCN(CC[C@@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O,0.6404266090354442
CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Nc4cccc5ccccc45)nc3n2)CC1,0.6107465900612865
Cc1cccc(NC(=O)c2cccc(CN3C(=O)N(Cc4ccc5[nH]ncc5c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)c2)n1,0.5451678852281306
CCCCc1nc2ccc([C@H]3OC[C@H]4[C@@H]3ON3[C@@H]4CCC3(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,0.5417333818777054
CCCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C,0.5021983573572432
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(F)c(Cl)c3)C(=O)O[C@]12C,0.6208638371270151
COc1ccc(C2Sc3ccccc3N(Cc3ccc(-c4ccccc4C(=O)OC(C)(C)C)cc3)C(=O)C2NC(=O)[C@H](Cc2ccc(OP(=O)(O)OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)cc1,0.5878387655735432
CC(C)C[C@@]1(C2=C(O)[C@](Cc3ccccc3)(C[C@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCOC3)N=C2)N=CC([C@@H](Cc2ccccc2)C(N)=O)=C1O,0.5056431489183685
CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1,0.5719974280895526
O=C(c1ccccc1C(=O)N(CCCN1CCSCC1)CCc1c[nH]c2ccccc12)N(CCCN1CCSCC1)CCc1c[nH]c2ccccc12,0.580475464553151
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](Oc4ccc(N(C)C)cc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,0.5958833651056137
CC(C(C/C=C/c1nc2ccccc2o1)c1ccc(Cl)cc1)N(Cc1ccc2ccccc2c1)C(=O)CC(CC(=O)O)C(=O)O,0.6341328798846564
CCCCCC=C(c1cc(I)c(OC)c(C(=O)OC)c1)c1cc(I)c(OC)c(C(=O)OC)c1,0.5145659571204472
CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)N(C)CCN(C)Cc2cc(C)cc(C)c2)C1,0.5562262099382028
O=C(/C=C(\O)c1cccc(Cc2ccccc2F)c1)C(=O)NCCCCCNC(=O)C(=O)/C=C(\O)c1cccc(Cc2ccccc2F)c1,0.585666089222525
C[C@H]1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)[S+]1[O-],0.6014649332011036
CC(C)Cc1cccc(-c2ccccc2C(C)C)c1O[C@@H]1C[C@@H](CNC(=O)c2ccc(/C=C3\SC(=O)NC3=O)cc2)N(C(=O)c2ccccc2C(=O)c2ccc(F)cc2)C1,0.7243237138706992
COc1ccc(N(C(=O)CN2C(=O)C(Cc3[nH]nc4c3CCCC4)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1,0.5114456994572798
COc1cccc(Sc2c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c3cc(OC)c(OCc4ccccc4)cc23)c1,0.5961450287294177
CN(C)CCNC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2,0.5965758611557347
COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)C(=O)C(CC(=O)OCC3c4ccccc4-c4ccccc43)NC(=O)OC(C)(C)C)c2c1,0.6296473158979626
Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2cccn(C)c2=O)c1,0.5403120415394591
CCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)c(C)nc3ccccc23)cc1,0.5385842979150315
Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N(C)C)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1,0.5588815153865961
CCCC[C@@H](C[C@@H](CCc1ccc(/C=C/c2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O,0.5867783366065317
CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NC(=O)C(Cc3c[nH]cn3)NC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1,0.57327322665154
COc1cc(C)nc(OC(C(=O)O)C(OCCc2ccc(OC)c(OC)c2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)n1,0.5509785493135803
O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3Cl)c1)C1CC1)CCCCCC2,0.6449863742650996
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc3cc(F)c(F)cc3s2)c1,0.5377585041316485
CCCCCN(C(=O)c1ccc(SC)cc1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1,0.6135658676761443
CCCCc1nc2ccn(C(C(=O)OC(C)C)c3cccc(Cl)c3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,0.5911498121099004
CCCCCCCCC/C=C\C=C\[C@@H](SCCC(=O)O)[C@@H](O)c1cccc(-c2nnn[nH]2)c1,0.5306114011524122
CC(C)C[C@@H](C(=O)NCC(=O)CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1cccc(-c2ccccc2)c1,0.5469118348410476