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Tasks:
Graph Machine Learning
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Text
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csv
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English
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10K - 100K
ArXiv:
File size: 9,377 Bytes
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smiles,score
CCCc1cc(OC)nc2nc(C(=O)c3ccccc3)cn12,0.6790943321458249
C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,0.6721670015102429
CCCN(CC)c1cc[nH+]c(C(=O)[O-])c1,0.6892790401674748
CCCC(=O)N(Cc1ccc(C#N)cc1)c1c(NC(C)C(C)(C)C)c(=O)c1=O,0.7430591246339113
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1ccc(F)c(Cl)c1,0.6775849343083156
O=C(NCC=C(c1ccccc1)c1ccccc1)c1cc2ccccc2[nH]1,0.5197785879705098
CCCC(C)n1c(CC)nc2c(-c3ccc(S(C)(=O)=O)cc3C(F)(F)F)ccnc21,0.5127340150766082
COc1cccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)c1,0.701284068345771
CCC1(c2ccc(N)cc2)CCC(=O)NC1=O,0.5969362176118971
CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1cnc(-c2cccnc2)s1,0.6635539820707265
NC(=O)N1c2ccccc2C=Cc2ccccc21,0.748363450121821
CCN(c1nc(C)cc(-c2ccccc2)n1)c1c(Br)cc(OC)cc1OC,0.5270341842699365
CCCn1c(=O)[nH]c(=O)c2nc[nH]c21,0.6953141636084316
O=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1ccccc1Br,0.610751307807695
CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)[nH]c2n(CC)c1=O,0.6117004158698984
COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(F)c(C)c(-c3cccnc3)c1)CC2,0.5172997440450402
O=C(CSc1nc2ccccc2s1)NC1CCN(Cc2ccccc2)CC1,0.6343103486342849
CCCCCCCCCc1cccc(N2C(N)=NC(N)=NC2(C)C)c1,0.6605135848147253
CC(C)(C)c1cc(/C=C/c2n[nH]c(S)n2)cc(C(C)(C)C)c1O,0.7067292513839737
C[C@]12Cc3ccccc3C[C@H](c3ccccc31)N2Cc1ccccc1,0.6212140545213493
O=c1oc(Nc2ccccc2I)nc2ccccc12,0.7072223525205539
O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,0.5485201907500785
COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1,0.6723156704362758
COc1ccc(S(=O)(=O)N2C[C@@H]3CCCN3C(=O)C[C@@H]2C(=O)NO)cc1,0.5564752107592086
O=C(Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12)c1ccccc1,0.519991064657047
O=c1cc(-c2ccccc2)oc(O)c1SCc1ccc2c(c1)OCCO2,0.7001504852571013
CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,0.5777126778981032
O=C(O)CC[C@H](NC(=O)c1ccccc1Br)C(=O)O,0.7332231867103954
C=CCC1Oc2cccc(NC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,0.6675025944074193
COc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1,0.6146457414869538
CCCCCCC(C(C)O)n1cnc(C(=O)N(C)C)c1,0.7447163028891319
CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(I)c1OC,0.7220436076544559
Cc1ncc(CCN)[nH]1,0.5936872051856075
C[C@@H]1CCCC[C@H]1NC(=S)N1CCOCC1,0.7083919320644076
CC(Nc1nc(C(F)(F)F)nc2ccccc12)c1ccc(F)cc1,0.6875089224217396
CCCC(=O)NCCc1c2n(c3ccccc13)Cc1ccccc1-2,0.5896880111028339
Cc1cc(C)cc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)c1,0.6859508078479886
Nc1nc(N)c2c(CCc3ccc4ccccc4c3)cccc2n1,0.6037308309480154
C[NH2+]C[C@H](C)C(=O)Nc1snc(C)c1C(=O)[O-],0.6761969813558752
c1ccc(Cc2ccc(OCCn3cnc4cccnc43)cc2)cc1,0.5345178176309106
Cc1cc(C(=O)COC(=O)c2cc(Cl)c3c(c2)OCCCO3)c(C)n1C1CC1,0.5498396449111109
CC[n+]1c(N)n(CCOc2ccc(Cl)cc2Cl)c2ccccc21,0.7084413578562885
N#CN1CC(OCC2CCCCC2)C1,0.6420952828932498
CCOc1ccc2c(c1)c(CCNC(=O)CC)c1n2Cc2ccccc2-1,0.5690604708434973
O=C(NCCCc1ccccc1)OCCCc1c[nH]cn1,0.7335400404087704
CCC1CCN(C)c2cc3oc(=O)cc(C(F)(F)F)c3cc21,0.7420241192019938
CSc1ccc(/C=c2\sc3ncnn3c2=O)cc1,0.6636856839942793
CC12N[C@H](CC3CCCCC31)C1CCCCC12,0.671967329131804
Clc1ccc2c(NCCCCCCCN3CCCCC3)ccnc2c1,0.5786931581626048
CC12CCC3C(C(CCc4ccc(N)cc4)=CC4=CC(=O)CCC43C)C1CCC2=O,0.6829005277581722
O=c1oc(Nc2ccccc2I)nc2cc(F)c(F)cc12,0.6652665694095561
COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2nc(C)oc2c1,0.6332056848291171
CC(C)C(=O)OC1=CC(=O)CCC1,0.6116643021816968
c1ccc(-c2nc3c([nH]2)CCOc2ccccc2-3)cc1,0.7261211552134104
C=C=C(Cc1ccccc1)CN(C)C,0.6545825731790997
c1ccc2c(c1)CCCc1nc(-c3c[nH]cn3)[nH]c1-2,0.6972638956191596
CC12CCC(CC1=O)C2(C)C,0.520631018455888
c1ccc(-c2csc3ncnc(Nc4ccc5c(c4)OCCO5)c23)cc1,0.5639099245212191
O=c1[nH][nH]c(=O)c2c(O)c3sccc3nc12,0.528951048121882
C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C/[C@H]3CCC[C@H](C)N3C)[C@@H]12,0.54796906754767
C#CCN(C)C(C)Cc1ccccc1,0.6530251998867979
Cn1cnc(CCN)c1,0.6005327178965137
COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)cc(OC)c2)cc1,0.5145557507618492
Oc1cc(-c2ccc3c(c2)OCO3)nc2cc3c(cc12)OCO3,0.7447498000922779
CCC[NH2+][C@H](Cc1nn(C)c2ccccc12)c1ncc[nH]1,0.7212188183495608
CC(C)C(NC(=O)Cn1c(-c2cccs2)ncc(NC(=O)OCC(F)(F)F)c1=O)C(=O)C(F)(F)F,0.5075918857005381
O=C(CCNc1ccccc1[N+](=O)[O-])N1CCC[C@@H]([NH+]2CCCC2)C1,0.5957959837434547
CCC(C)N(C)C(=O)c1nc2ccccc2c(-c2ccccc2F)c1C,0.6461929434111733
O=C1C=CC(=O)C(c2ccccc2)=C1,0.6232375323128592
Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@@H](F)[C@@H]2C/C=C\CCC(=O)O)cc1,0.6399466744044481
CCCC(C)n1c(CC)nc2c(-c3cc(C)c(OC)cc3C)ccnc21,0.57615658773126
CC(c1cc2ccccc2s1)N(O)C(N)=O,0.621567647628534
COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2occc2c1,0.6236159458680627
COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2CC2CCCCCC2)cc1,0.5286532796192626
COc1ccc(F)c(NC(=O)C(=O)NC[C@H](O)c2ccco2)c1,0.7185734829622081
Cc1cc2c(c(=O)n1CCc1ccc(O)c(O)c1)[C@@H](c1ccccc1Cl)C(C#N)=C(N)O2,0.5221367149809703
CC(N)Cc1ccccc1,0.6542162175383444
COc1cc(OC)cc(N(CC(=O)O)C(=O)C(C)CS)c1,0.7492301300274274
CCn1c(=O)n(-c2cc(Cl)ccc2C)c(=O)c2c3c(sc21)CN(C(C)=O)CC3,0.6431778897066436
O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O,0.5772391073996045
COc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1,0.5630887605090521
CCN(CC)c1ccc(N)c(N)[nH+]1,0.7135456516002276
C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C,0.6613983123356469
CC(=O)/C=C/CC1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@@H]12,0.5760491507711698
CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0.7076839757627938
CCOC(=O)CCN1CCN(C(=O)[C@@H]2C[C@@H]2C)CC1,0.6901327662797053
COC(=O)c1ccc(CN2C(=O)N[C@H](Cc3ccccc3)C2=O)o1,0.6668155925129331
c1nnn(C23C[C@@H]4C[C@@H](CC(c5nc6c7cn[nH]c7ncn6n5)(C4)C2)C3)n1,0.5700707792025947
C=C=CCN(C)CCCOc1ccc(Cl)cc1Cl,0.5539038702532001
CN1C(=O)CC[C@@]2(C)C1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2N(C)C=O,0.7201900691094625
CCNC(=O)C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21,0.6779797682946853
Cn1cc(C2=C(c3cn(CCO)c4ccccc34)C(=O)NC2=O)c2ccccc21,0.5305322566691243
CC(C)CNC(=O)[C@](C)(N)C(F)(F)F,0.733944373330012
Cc1ccc(O)cc1,0.5359354364287862
Clc1ccccc1N1CCN(Cc2cnn3ccccc23)CC1,0.7375770724766862
C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(F)cc32)C[C@H](C)N1,0.7050604370766073
COc1ccc(C(=O)N2CCC([C@@]3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC2)cc1,0.7311332498458379
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,0.6358354158694681
Cc1onc(O)c1C[C@H](N)C(=O)O,0.594375015416418
NCc1ccn(-c2cc3c(cc2C(F)(F)F)[nH]c(=O)c(=O)n3CC(=O)O)c1,0.5821029902159305
Oc1ccccc1-c1nc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1,0.5742392441280129
CCOC(=O)c1cnc2n(c1=O)C(C)CC/C2=N\Nc1ccccc1C(=O)O,0.5987114166193129
COc1ccc2c(c1)c(CCNC(=O)C1CC1)c1n2CCCc2ccccc2-1,0.7222275834886807
[NH3+][C@@H]1CCCCC[C@@H]1c1nnc2c3[nH]cnc3ncn12,0.6354601460100558
c1ccc(C2(N3CCCCC3)CCCCC2)cc1,0.7469327757845524
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)CN2CCOCC2)c1=O)C(=O)C(F)(F)F,0.5220044557874459
N#Cc1ccc(Cn2ccnc2)cc1[S+]([O-])c1ccc(Cl)cc1Cl,0.6388188641229371
Cc1cc(C)c(N)c(C[S+]([O-])c2nc3ccccc3[nH]2)c1,0.5760698034027575
C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)CCN1,0.7011223721441273
CC(=O)NC(=S)NC[C@@H]1C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]2N(C)C1,0.6616020618641767
CCN1C(=O)c2c(nc(OC)n2Cc2ccc(O)c(Cl)c2)N2C[C@@H](Cc3ccccc3)N=C12,0.6014592075977274
Cc1ccccc1C1=NCCN1,0.6584546814080957
CC(C)(CCC(=O)O)Cc1nc2cc(F)ccc2n1Cc1ccc(Cl)cc1,0.5962532548137645
COc1ccc(CC2=C(c3ccc(C)cc3)C(=O)OC2(O)c2ccc(OC)cc2)cc1,0.6032383145732336
CC(C)S(=O)(=O)c1c(O)n(Cc2ccccc2)c(=O)c2ccc(Cl)cc12,0.7368692633615045
CC[C@](OC)(C(=O)OC)c1cc(F)cc(OCc2ccc3c(ccc(=O)n3C)c2)c1,0.5530343786917512
COc1ccc([C@@H]([NH2+]Cc2ccc(Cl)nc2)c2ccc(F)cc2)cc1,0.6825072119680692
CC(C)(C)c1cc(-c2nnc(NC#N)o2)cc(C(C)(C)C)c1O,0.6438961534181147
CC(C)S(=O)(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1,0.6719591407282751
CC(=O)N[C@@H](C(=O)Nc1ccc(NCc2ccccc2)c(Cl)c1)C1CCCC1,0.6374851229935485
Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1,0.516872597967598
O=C(O)Cc1nn(Cc2nc3c(F)ccc(F)c3s2)c(=O)c2ccccc12,0.5819753169038058
Cn1ncc(SCC(=O)[O-])c(Cl)c1=O,0.6441619426194147
COC[C@H](NC(=O)c1cc(-c2ccccc2)c(C)[nH]c1=O)C(N)=O,0.7189184761082138
COc1ccc(-c2ccc(C(N)=O)cc2)cc1OC1Cc2ccccc2C1,0.7487038985190213
O=C(NCCc1c2n(c3ccccc13)CCCc1ccccc1-2)C1CCC1,0.7197246461005467
COc1ccc(S(=O)(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NO)cc1,0.5067347266127576
O=C(/C=C/C=C/c1ccccc1)c1ccc(O)cc1,0.5082069701370355
[NH3+]C1CC(c2ccccc2F)C1,0.6512411418079145
CC(C)c1cccc(C(C)C)c1OC(=O)NS(=O)(=O)Oc1c(F)cccc1F,0.747091911898913
CCCN(CCN1C(=O)c2ccccc2C1=O)C1COc2cccc(OC)c2C1,0.6759481829497131
CCN(C(=O)C1=CCCC1C(=O)NCc1ccc(C(=N)N)cc1)c1ccccc1,0.5005053032457958
CC[NH+](C1CC1)[C@@H](C[NH3+])c1cccc(OC)c1OC,0.7327759370714261
c1ccc2c(C3=NCCN3)c3ccccc3cc2c1,0.6542238235625342
CC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C,0.5713069184876048
CN1CCc2cc(N)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3,0.5125373243936076
COc1ccc(COc2ccc(-c3nn(CCC#N)c(=O)o3)cc2)cc1,0.649816720496821
Cc1ccccc1C(=O)c1c(C)n(CCN2CCOCC2)c2ccccc12,0.6472929540243728
CCSc1nnc2n(N)c(=O)c3ccccc3n12,0.546792874202475
O=C(NCc1ccc(I)cc1)OCCCc1c[nH]cn1,0.5938176556240349
O=C(CN1CCCCC1=O)NCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1,0.6018089458486062
CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)[nH]c2n(CC)c1=O,0.5302955261450517
COC(=O)[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1,0.5028309467430583
O=C(O)Cc1nn(Cc2nc3cc(Cl)c(Cl)cc3s2)c(=O)c2ccccc12,0.5398434545048822
COC(=O)C1C(OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2CCC1N2C,0.7076109794954797
Cc1cccc2nc(C(=O)O)cc(O)c12,0.7426201609398264
Cc1ccc2c(c1)N(C(=O)N1CCNCC1)Cc1c(C(=O)OC(C)(C)C)ncn1-2,0.7481446024528604
CCC1CCN=C(N)C1,0.5622841505230809
COc1ccc([C@H]2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)cc1OC,0.6554447237353592
COc1ccccc1[C@@H](NC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1)c1nccn1C,0.6677447404949376
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