Datasets:
Tasks:
Graph Machine Learning
Modalities:
Text
Formats:
csv
Languages:
English
Size:
10K - 100K
ArXiv:
File size: 10,494 Bytes
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smiles,score
CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ncccc45)CC3)CC2)cc1,0.1533742331288343
Cc1nnc2c(NC3CCCC3)nc3ccccc3n12,0.1240310077519379
NC1=NCCC(C(F)(F)F)C1,0.036036036036036
O=C1CC2(CCCC2)CCN1OCCCN1CCN(c2nsc3ccccc23)CC1,0.1290322580645161
CC1CCC(OC(=O)C2=NC3=C(C(=O)C[C@@H](c4ccccc4)C3)[C@H]2C)CC1,0.1398601398601398
CC(c1ccc(O)cc1)C(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O,0.1594202898550724
Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(N)(=O)=O,0.064
O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1cc(Cl)c(Cl)cc1Cl,0.1470588235294117
CN(C)CCc1c[nH]c2ccccc12,0.125
O=[N+]([O-])c1ccc(-c2ccc(COCCN3C4CCC3CC(OC(c3ccc(F)cc3)c3ccc(F)cc3)C4)cc2)cc1,0.1405405405405405
Fc1ccc(CN2C3CCC2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1,0.1401273885350318
C=C(C)C(=O)N[C@H](C)c1nc2ccccc2n1CCC(=O)N1CCCCCC1,0.1148648648648648
Cn1cc(C2=C(c3cn(CCCCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21,0.1698113207547169
C/C=C(\NC(=O)[C@@H]1C[C@@H]1C)C(=O)O,0.0625
Cc1cc(-c2c(F)cc3c(=O)c(Cc4ccc(O)cc4)cn(C4CC4)c3c2F)cc(C)n1,0.2323943661971831
CN(C(=O)CN)c1ccc(Cl)cc1C(=O)c1ccccc1,0.125
COC1=CC(=O)c2c(c(-c3nc(C)cs3)cn2C)C1=O,0.175
COc1ccc(CCNCC(O)COC(=O)c2cccc(C)c2)cc1OC,0.1739130434782608
CCN(CC)c1c(N[C@@H](Cc2ccc(-c3ccccc3OC)cc2)C(=O)O)c(=O)c1=O,0.2112676056338028
CC1(C)C=C(n2ccccc2=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2O1,0.1619718309859155
CC1(C)CC1C(=O)N/C(=C\CCCCCCBr)C(=O)O,0.0859375
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CC(C)OC2=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C,0.1643835616438356
COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1,0.1486486486486486
C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1,0.1677018633540372
c1ccc(Cn2c(SCc3ncon3)nnc2-c2cccs2)cc1,0.1205673758865248
C[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2CC1(C)C,0.1507936507936507
O=P(O)(O)C(F)(F)c1ccc(C(c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(c2ccccc2)n2nnc3ccccc32)cc1,0.1044776119402985
NC(=O)C[C@H](NC(=O)c1ccccc1Br)C(=O)O,0.0983606557377049
CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O)B1OC(C)(C)C(C)(C)O1,0.1621621621621621
N[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1S,0.018348623853211
CSc1ccc(/C=c2\sc3ncnn3c2=O)cc1,0.140495867768595
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)NC(CC(=O)O)C(F)(F)F)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0.070754716981132
CN(C)c1ncnc2c1ncn2Cc1cccc(Cl)c1,0.1171875
CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c(C)c1C,0.1823204419889502
COCCOC(=O)NCC(C)(C)NCC(O)COC(=O)c1ccccc1F,0.1188811188811188
COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(C)CC(C)(C)C)cc1,0.196078431372549
CNC(=O)[C@H](C)CN(C)Cc1cc(=O)n2cccc(C)c2[nH+]1,0.1496062992125984
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)N[C@@H](CCCCN)C(=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]12,0.0700934579439252
COc1ccc(Cn2c(C(=O)O)c(-c3ccc4c(c3)OCO4)c3cc(OCc4ccccc4)ccc32)cc1,0.2012195121951219
Oc1ccc2c(c1CCCSCc1cccnc1)CCO2,0.1746031746031746
CC1(C)C=C(n2ccccc2=O)c2cc(S(=O)(=O)F)ccc2O1,0.1640625
CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[S+]([O-])c1ccccc1)NS(C)(=O)=O,0.1222222222222222
COc1ccc(C(=O)N2CCC(N3CCC(Cc4ccc(SC(C)C)cc4)CC3)CC2)cc1,0.1907894736842105
CCCC(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1,0.1176470588235294
COc1ccc([C@H](CNC(=O)c2cccc3ccccc23)[NH+]2CCCC2)cc1,0.1506849315068493
N#Cc1ccc2c(O)c(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)c(O)nc2c1,0.1895424836601307
O=C(Cc1ccccc1)NCCc1c[nH]cn1,0.1056910569105691
CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(C)c1,0.2088607594936709
O=C(O)c1ccc(N/C(S)=N/c2ccccc2)cc1,0.1023622047244094
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(CCN)cc1c2C,0.25
CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cc3cn(-c4ccc(F)cc4)nn3)[C@H]2S1(=O)=O,0.1654676258992805
CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,0.1942857142857142
O=C(O)c1ccc(C(=O)/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)c(O)c1,0.1558441558441558
O=C(O)CNC(=O)C(CS)Cc1ccccc1,0.1083333333333333
NC(=O)CSc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ccccc45)CC3)CC2)cc1,0.1506024096385542
CC1(C)C(O)CC[C@@]2(C)C1CC[C@]1(C)C2CCC2C3[C@H](C(=O)O)CC[C@]3(C(=O)NCCCCCCCCCCC(=O)O)CC[C@]21C,0.0757575757575757
COc1ccc2cc(COC(=O)COc3ccccc3C#N)ccc2c1,0.1751824817518248
CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN=C(S)Nc4ccc(F)cc4)cc3)[nH]c2n(CCC)c1=O,0.188235294117647
O=C(Nc1ccc(OCCCCCCCn2cnnn2)cc1)C1=C(O)CN(c2ccc(Cl)cc2)C1=O,0.1801242236024844
O=C(N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1)[C@H]1Cc2ccccc2O1,0.1285714285714285
CC12CCC3C(C(CCc4ccc(N)cc4)=CC4=CC(=O)CCC43C)C1CCC2=O,0.2302158273381295
Cc1nc(Br)ccc1NC(=O)NCc1cnn(C)c1,0.1300813008130081
CC[C@@H](Oc1ccccc1OC)C(=O)NCc1ccccn1,0.1203007518796992
CC(C)(C)c1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1,0.1428571428571428
CCOC(=O)c1cc2ccccn2/c(=N/c2ccc(C)cc2)n1,0.1428571428571428
CCNC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1,0.1587301587301587
O=C(Nc1ccc(C[C@H](/N=c2\c(O)c(O)\c2=N/c2ccccc2)C(=O)O)cc1)c1c(Cl)cncc1Cl,0.16875
CC1(C)CC1C(=O)N/C(=C\CCCSc1ncccc1O)C(=O)O,0.1353383458646616
CCc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1,0.2054794520547945
CCOc1cc(OC)cc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O,0.1702127659574468
COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CCO2,0.2
COCCCNC(=O)[C@H]1CN(C(=O)c2cccs2)CC12CCCCC2,0.1205673758865248
O=C(N[C@@H](Cc1c[nH]c2ncccc12)C(=O)O)c1ccccc1Br,0.1240875912408759
O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,0.1557377049180328
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CNC4CC4)c(O)ccc3nc2-1,0.2137931034482758
O=C(O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@@H]1O2,0.0614035087719298
COc1ccc(SC[C@H](NS(C)(=O)=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)Cc2ccccc2C(=O)NC(C)(C)C)cc1,0.1516853932584269
C=C(CNCCO)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCCCC(=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]12,0.0714285714285714
CC(C)(C)NCC(O)COC(=O)CCCc1ccccc1,0.125
CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1,0.1710526315789473
COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(OC)c(OC)c2OC)cc1,0.2165605095541401
CCCCCCCCCCCCCCC1(C(=O)OC)CO1,0.0661764705882353
c1cc(C2=NCCN2)ccc1CC1CCN(c2ccc(C3=NCCN3)cc2)CC1,0.1610738255033557
O=C(O)c1cc2n(n1)C(C(=O)O)Nc1ccccc1-2,0.1209677419354838
Nc1nc(N)c2c(/C=C/c3ccc4ccccc4c3)cccc2n1,0.1142857142857142
c1ccc(Cn2cnc3c(N4CCC4)ncnc32)cc1,0.1068702290076335
COc1cc(OC)cc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c1,0.1732283464566929
O=C1NC(=O)C(c2cn(CCOCCO)c3ccccc23)=C1c1c[nH]c2ccccc12,0.1891891891891892
COc1ccc(CCNCC(O)COc2ccc(-c3nc(Br)c[nH]3)cc2Cl)cc1OC,0.1756756756756756
CN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,0.0901639344262295
CCN1CCN2CC(c3ccccc3)c3ccccc3C2C1,0.1185185185185185
Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NC(=O)C(CC(C)C)(CC(C)C)C2,0.1946308724832214
NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1,0.056
CN(C)S(=O)(=O)c1cc2c(N=O)c(O)[nH]c2c2c1CCCC2,0.1496062992125984
CSc1cccc2sc(N3CCN(C(=O)c4ccn(C(C)C)n4)CC3)nc12,0.1319444444444444
CC(C)[C@@H](C)CC(=O)NNC(=S)NC1CCCCC1,0.0615384615384615
CCc1cn(CC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(Cl)cc3)cc2)c(SCc2ccc(F)cc2)nc1=O,0.1555555555555555
CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CNC(=O)CCCN4C(=O)C=CC4=O)cc3)[nH]c2n(CCC)c1=O,0.1720430107526881
COc1ccc(Br)cc1/C=C/C(=O)N1CCN(C(=O)c2ccccc2)CC1,0.1241379310344827
CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(Cl)c1,0.2012578616352201
O=C(Nc1ccc(S(=O)(=O)NC(CC#CCN2CCOCC2)C(=O)O)cc1)c1ccc(Br)cc1,0.1234567901234567
CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCCCCCCN2CCCC2)cc1)c1ccccc1,0.1379310344827586
Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc3c(c2)CCCC3)c1,0.1923076923076923
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCNC(=O)c3ccccc3C(=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]12,0.1111111111111111
CC1=C[C@@H](C)[C@H]2C(=O)N([C@H](Cc3ccccc3)C(=O)[O-])C(=O)[C@H]2C1,0.1603053435114503
CN(C)c1ncnc2c1ncn2C1CCCc2ccccc21,0.1278195488721804
COCCOCCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1,0.1788079470198675
C[C@H](Cc1cccs1)N(C)C[C@@H]1CCCC[C@@H]1[NH3+],0.1048387096774193
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1,0.1269841269841269
Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1,0.12
NC(=O)COc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1,0.1923076923076923
COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1C#N)CCCN2,0.1518987341772152
C=CCC1Oc2cccc(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,0.2
CC(C)C(NC(=O)Cn1c(-c2cccs2)ncc(N)c1=O)B1OC(C)(C)C(C)(C)O1,0.1438356164383561
O=C(O)COc1cccc2c1CCCC2CCC(=O)NN(c1ccccc1)c1cccnc1,0.1592356687898089
Cn1c(=O)c2nc(-c3ccc(Br)cc3)[nH]c2n(C)c1=O,0.1848739495798319
CC(=O)Nc1ccc(C(=O)OCC(O)CNC(C)C)cc1,0.1532258064516129
CNC(=O)[C@@H]1CCCN(C(=O)Nc2nn(-c3ccccc3Cl)cc2C)C1,0.1276595744680851
CC(C)C(NC(=O)Cn1c(-c2cccs2)ncc(NC(=O)OC(C)(C)C)c1=O)C(=O)C(F)(F)F,0.1210191082802547
CCCCCC(O)/C=C/CCC1CCCc2c(OCC(=O)O)cccc21,0.1428571428571428
c1ccc(CCCCNCCc2c[nH]cn2)cc1,0.09375
CCCc1nc(CC)c(C(=O)N(C)C)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1,0.2049689440993788
NCCc1c[nH]c(C(c2ccccc2)c2ccccc2)n1,0.112781954887218
CC(C)C(NC(=O)Cn1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F,0.1176470588235294
Cc1c(O)noc1CC(N)C(=O)O,0.1009174311926605
CC(C)SCC[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C,0.1006711409395973
C[C@H]1CN(C(=O)CC[C@H](C)c2ccccc2)C(C)(C)CO1,0.1612903225806451
CCn1c(CC2CC[NH2+]CC2)nn(CCO)c1=O,0.096
CC1=CC(C)(C)Nc2cc3oc(=O)cc(C(F)(F)F)c3cc21,0.1693548387096774
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)[C@H]3O,0.1940298507462686
CC(C)C(=O)NCCNCC(O)COC(=O)c1ccccc1F,0.1203007518796992
CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCc1cccc(I)c1,0.1843971631205673
CC(C)[C@@H](ON1C(=O)c2ccccc2C1=O)C(=O)[O-],0.1416666666666666
CC[C@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1CC,0.1374045801526717
O=C1c2ccccc2C(=O)N1CCn1ccc(=O)[nH]c1=O,0.16
COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F,0.1450381679389313
N#Cc1ccccc1N1CCNCC1,0.0948275862068965
Clc1ccccc1CCCN1CCC(COC(c2ccccc2)c2ccccc2)CC1,0.1125
CCCCCCCN(CCCCCSc1nc2c([nH]1)-c1ccccc1OCOc1ccccc1-2)C(=O)Nc1ccc(F)cc1F,0.1302083333333333
COC(=O)[C@H](CCSC)NC(=O)c1ccc(COCc2ccc(Br)o2)cc1-c1ccccc1C,0.1741935483870967
CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(COC)c1,0.2012195121951219
CC(CCNC(=O)c1ccc(Cl)s1)n1ccnc1,0.1048387096774193
C/C=C(\NC(=O)CCCc1ccccc1)C(=O)O,0.1147540983606557
NC(=O)c1cc(-c2ccc(F)c(Cl)c2)nnc1Cl,0.1065573770491803
CCCC[C@@H](C[C@@H](CCc1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O,0.1133333333333333
NC1=NC(=O)[C@H](CC(=O)N2CC[C@H](c3ccccc3)C2)S1,0.1496062992125984
Cn1c(=O)c2nc(-c3ccc(Cl)cc3)[nH]c2n(C)c1=O,0.1848739495798319
CC1(C)CC1C(=O)N/C(=C\CCCCCSCC(N)C(=O)O)C(=O)O,0.0780141843971631
CCOC(=O)c1cc2ccccn2c(=S)n1,0.1008403361344537
CCOc1ccccc1N1CCNCC1,0.1304347826086956
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