Datasets:
Tasks:
Graph Machine Learning
Modalities:
Text
Formats:
csv
Languages:
English
Size:
10K - 100K
ArXiv:
Upload Zaleplon_MPO/negative.csv
Browse files- Zaleplon_MPO/negative.csv +151 -0
Zaleplon_MPO/negative.csv
ADDED
|
@@ -0,0 +1,151 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
smiles,score
|
| 2 |
+
Nc1nc(N)c2c(n1)CCC(c1ccccc1)C2,0.0441147402612192
|
| 3 |
+
Nc1nc2ccccc2c2nc(-c3ccco3)nn12,0.0002908148131978
|
| 4 |
+
COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccnc2)cc1,0.0134191599478745
|
| 5 |
+
CN(C)C(=O)CCCNC(=O)c1ccnc(OC(C)(C)C)c1,0.0064962274160448
|
| 6 |
+
C/C=C(\NC(=O)CCCC1CCCCC1)C(=O)O,0.0078635177114082
|
| 7 |
+
Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O,2.3644513921461687e-08
|
| 8 |
+
O=C(C1CCCC1)N1CCC[C@@H]([NH+]2CCC(CO)CC2)C1,1.9344716524790386e-06
|
| 9 |
+
COc1ccc(S(=O)(=O)N2CN(C)C(=O)C[C@@H]2C(=O)NO)cc1,0.0278486513427269
|
| 10 |
+
Cn1cnn(C[NH+](Cc2ccc(F)cc2)C2CC2)c1=S,0.0740373329286602
|
| 11 |
+
Oc1cc2c(cc1Sc1ccccn1)OCC2,0.0011267960051121
|
| 12 |
+
COC(=O)Nc1cnc(-c2cccs2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O,0.0678368992615598
|
| 13 |
+
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCNC(=O)CC(=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]12,0.0
|
| 14 |
+
CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1,1.0200770432788383e-38
|
| 15 |
+
Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)c1,0.0001214356220718
|
| 16 |
+
CC(=O)NCCc1c2n(c3ccc(Cl)cc13)CCCc1ccccc1-2,0.1122342589592348
|
| 17 |
+
O=C(O)COc1cccc2c1CCC(Cn1cc(C(c3ccccc3)c3cccnc3)cn1)C2,3.328052311322604e-07
|
| 18 |
+
Nc1ccc(S(=O)(=O)Nc2nc3ccccc3[nH]2)cc1,0.0068090030086165
|
| 19 |
+
O=C([C@H]1CCCN1S(=O)(=O)N1CCCCC1)N1CCSCC1,0.0012722178000815
|
| 20 |
+
Nc1nc2ccc(Cl)cc2c2nc(C3CCCO3)nn12,0.0051817105453532
|
| 21 |
+
CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)CC1,0.168673390795084
|
| 22 |
+
CC[C@@H](NC(=O)c1c(Cl)c(-c2ccccc2)nc2ccccc12)c1ccccc1,0.0109632898866159
|
| 23 |
+
COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OC,0.1825292089506101
|
| 24 |
+
O=C1CCON1CC#CCN1CCCC1,0.0023170128366285
|
| 25 |
+
Oc1cc2c(cc1CCCNc1ccccc1)OCC2,0.2080851838864733
|
| 26 |
+
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,0.0014125278483774
|
| 27 |
+
Brc1cccc2c3c([nH]c12)C=NCC3,8.794661892028045e-06
|
| 28 |
+
COC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(N)ncnc21)Oc1ccccc1,0.0047257974668856
|
| 29 |
+
CC[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1,0.0072167757070956
|
| 30 |
+
COc1cc2nc(N3CCN(C(=O)c4ccc(N=C=S)c(I)c4)CC3)nc(N)c2cc1OC,0.0084523884885374
|
| 31 |
+
O=C1c2ccc(OCc3ccccc3)cc2CCC1CCN1CCC(c2ccccc2)CC1,8.065131613748106e-13
|
| 32 |
+
CCCc1cc2c(c(C)c1O)CCO2,0.0039665756618867
|
| 33 |
+
N=C(N)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C(=N)N)cc3)c2)cc1,0.0381490694624076
|
| 34 |
+
Cc1ccc(/C=C2/SC(=S)N(CCC(=O)N3CCCc4ccccc43)C2=O)cc1,0.0146601884661699
|
| 35 |
+
CCS(=O)(=O)CCN(C)Cc1c[nH]nc1-c1ccc(C)cc1,0.0374835387038004
|
| 36 |
+
COc1nc(Cl)cnc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12,0.3329338280830157
|
| 37 |
+
CNC(=O)ON(C(C)=O)C(=O)NC,2.328936176331792e-07
|
| 38 |
+
CN(C(=O)[C@H](CC#Cc1cccc(N)c1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1,2.915753256554541e-08
|
| 39 |
+
COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc3c(c2)OCO3)cc1,0.0002613786297932
|
| 40 |
+
Cn1c(COc2ccc(/C=C/C(=O)c3cc(-c4nn[nH]n4)ccc3O)cc2)nc2ccccc21,0.0033557547417743
|
| 41 |
+
Cn1c(=O)c2nc(-c3ccc(Cl)c(Cl)c3)[nH]c2n(C)c1=O,0.0015642113635571
|
| 42 |
+
Clc1ccc(OCC2=Cc3ccccc3C3=NCCCN23)cc1,0.3648095893200947
|
| 43 |
+
Cc1ccc(C(=O)OCC(O)CNC(C)C)cc1,0.0371223960451872
|
| 44 |
+
CN(C)CCNc1ccc2c(CN(CCO)CCO)nn3c4cccc(O)c4c(=O)c1c23,6.32456841580216e-07
|
| 45 |
+
c1cncc(O[C@H]2CCNC2)c1,1.5625018055954278e-05
|
| 46 |
+
NC1=NC(c2ccccc2)Cc2cccc(F)c21,0.0192090444431108
|
| 47 |
+
CCCCCCCCCCCCCCC1(C(=O)O)CO1,3.251151760446235e-07
|
| 48 |
+
Cc1ccc(-c2nc(-c3ccc(OCC(F)(F)F)nc3)no2)cc1,0.0595020880376228
|
| 49 |
+
CN(C)CCc1c[nH]c(CCC(c2ccccc2)c2ccccc2)n1,0.0003191095250296
|
| 50 |
+
CCOC(=O)c1ccn(-c2cccc(NC(=O)C3CCCC3)c2)n1,0.1515229784356059
|
| 51 |
+
C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O,0.0132631517251805
|
| 52 |
+
C1=NCCc2c1[nH]c1ccccc21,1.8039350008900648e-05
|
| 53 |
+
Cc1nc(-c2ccc(Cl)s2)sc1C(=O)N[C@H]1C[C@H]1C,0.0093632642363368
|
| 54 |
+
CN(C(=O)[C@H](Cc1ccc(C(=N)N)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1,9.160365707900662e-09
|
| 55 |
+
CCC(NC(=O)C(CS)C(C)c1ccccc1)C(=O)O,0.0619721534337622
|
| 56 |
+
Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccccn2)c1,5.378376430648914e-09
|
| 57 |
+
COc1ccc(C(C)C(CS)C(=O)NC(Cc2ccc(O)cc2)C(=O)O)cc1,0.001166037085761
|
| 58 |
+
Cn1nc(CNC(=O)Nc2ccccc2C(F)(F)F)cc1-c1ccncc1,0.3336737184746912
|
| 59 |
+
CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,0.0763097110262478
|
| 60 |
+
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)NCc1ccccc1,5.360427038475197e-57
|
| 61 |
+
CCCCC1=C(c2ccc(C(C)(C)C)cc2)N2CCCN=C2c2ccccc21,4.1641093971774036e-09
|
| 62 |
+
O=C(/C=C/c1c(Cl)cccc1Cl)c1ccc(O)cc1,0.0018462151460098
|
| 63 |
+
CC(=O)c1cccc(N2C(N)=NC(N)=NC2(C)C)c1,0.0455645095673252
|
| 64 |
+
O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O,0.004526816092911
|
| 65 |
+
O=C(O)CNC(=O)C(CS)Cc1ccccc1,0.007243974592616
|
| 66 |
+
CCn1cc(C2=NCC3(CN4CCC3CC4)O2)c2ccccc21,0.0440386146820464
|
| 67 |
+
COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1OC,0.0001556181020507
|
| 68 |
+
C/C(=N\Nc1ncnc2sc(C)c(C)c12)c1cccc(OC(F)F)c1,0.3109345986408651
|
| 69 |
+
O=C(N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1cccc(Br)c1,0.0989889971821346
|
| 70 |
+
Cn1c(=O)c2nc(-c3cccc(F)c3)[nH]c2n(C)c1=O,0.0034296443672213
|
| 71 |
+
COC(=O)[C@H]1CCC[C@H]1NC(=O)Nc1ccc(C)cc1C,0.0563515644210889
|
| 72 |
+
C[C@@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N(CCc2ccc(O)cc2)C1,0.0015481013398945
|
| 73 |
+
COc1ccc2c(c1)[nH]c1cnccc12,0.0001261946066143
|
| 74 |
+
Clc1ccc(CNc2ncccc2Cl)cn1,2.599611078090953e-05
|
| 75 |
+
COC(=O)c1ccc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)cc2)cc1,2.019316411789185e-05
|
| 76 |
+
Nc1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N)c5ccccc54)c3)c2)c2ccccc12,1.9744591282917287e-10
|
| 77 |
+
COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)NCC2,2.184803526832862e-06
|
| 78 |
+
CC(C)C(NC(=O)Cn1c(-c2cccs2)ncc(NC=O)c1=O)C(=O)C(F)(F)F,0.1881104401718945
|
| 79 |
+
Cc1ncc(CCN)[nH]1,3.6493238036585673e-08
|
| 80 |
+
COc1cc2nc(N3CCN(C(=O)Nc4ccccc4)CC3)nc(N)c2cc1OC,0.0022528332604613
|
| 81 |
+
Cc1cncc(-c2cccc(NCC(=O)C3=CC=C(C#N)C3)c2)c1,0.4859756502322402
|
| 82 |
+
CCN(CC)c1c(N[C@@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)O)c(=O)c1=O,0.000273360545064
|
| 83 |
+
CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NC(=O)OCc2ccccn2)c1=O)C(=O)C(F)(F)F,2.59257363766906e-05
|
| 84 |
+
O=C(N[C@@H](Cc1cccs1)C(=O)O)c1ccccc1Br,0.0097092269352586
|
| 85 |
+
COc1ccc(C(=O)C(C)CN2CCN(CC(c3ccc(F)cc3)N3CCN(C)CC3)CC2)cc1,2.3964089259666573e-19
|
| 86 |
+
NC1=NC(c2ccccc2)Cc2cccc(Cl)c21,0.0192090444431108
|
| 87 |
+
CCOC(=O)c1csc(-c2cn(C)c3c2C(=O)C(OC)=CC3=O)n1,0.0850945274999519
|
| 88 |
+
O=C(/C=C\N(O)c1ccccc1)c1ccc(F)cc1,0.0135727145000512
|
| 89 |
+
CCN(c1nc(C)cc(-c2c(Cl)cccc2Cl)n1)c1ccc(C(C)C)cc1Br,0.0257261620430062
|
| 90 |
+
C=C=C(CN)Cc1ccc(OC)cc1,0.0034376916166153
|
| 91 |
+
CC[C@@](C)([C@@H]([NH3+])c1cc(Br)ccc1F)N1CCOCC1,0.023232784281216
|
| 92 |
+
COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(COC(=O)NCCC(C)C)C2)cc(OC)c1OC,6.582274079231051e-32
|
| 93 |
+
CC(NC(=O)C(CS)C(C)c1ccc(F)cc1)C(=O)O,0.0723789770811593
|
| 94 |
+
C[C@H](CCc1nccn1C)C1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3,1.720912621334726e-33
|
| 95 |
+
Cc1cccc2cc3c(=O)n(C)cc(C(=O)NCCN(C)C)c3nc12,0.0811696988993734
|
| 96 |
+
O=C(O)C1=NN2C(=O)Nc3cc(Cl)ccc3C2C1,1.6309454886241778e-05
|
| 97 |
+
COc1ccccc1NC[C@H]1CCCN(S(C)(=O)=O)C1,0.0265324769142137
|
| 98 |
+
CCC(NC(=O)c1c(OC)c(-c2ccccc2)nc2ccccc12)c1ccccc1,0.0003891317104163
|
| 99 |
+
CCCN1[C@H](C)C[C@@H]2Cc3cccc(OC)c3C[C@@H]21,0.0088205562062417
|
| 100 |
+
C=C1C(n2ccc(N)nc2=O)O[C@H](CO)[C@@H]1O,0.0004444079051798
|
| 101 |
+
Cn1c(=O)c2nc(-c3ccc4ccccc4c3)[nH]c2n(C)c1=O,0.1884981080025153
|
| 102 |
+
C[C@@H]1CC[NH+](CCCN2C(=O)CNC2=O)C[C@@H]1O,0.0054491578428186
|
| 103 |
+
COc1cccc2c1c(=O)c1c(NCCN(C)C)ccc3c(CNCCN(C)C)nn2c31,1.3325734315143752e-09
|
| 104 |
+
CCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1,0.0373343884207623
|
| 105 |
+
NC(Cc1cc(O)no1)C(=O)O,3.746079095203315e-09
|
| 106 |
+
CC(C)Oc1cccc(-n2c(NNC(=O)Nc3cccc(Cl)c3)nc3ccccc3c2=O)c1,0.0023827929103903
|
| 107 |
+
CCCOC(=O)c1cc2c3ccccc3nc-2c[nH]1,0.0580202893831738
|
| 108 |
+
CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O)[C@@H](C)O,0.0
|
| 109 |
+
C[C@@H]1CC[C@H]2[C@@H](C)C(CC(COC(=O)c3ccncc3)CC3OC4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)C46OO5)OC3O[C@]4(C)CCC1C32OO4,0.0
|
| 110 |
+
COc1cc2nc(N3CCC(C(=O)NCCO)CC3)nc(N)c2cc1OC,0.0021206468672584
|
| 111 |
+
N#Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1,9.409800807265669e-08
|
| 112 |
+
CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(I)c1O,0.0697651933558424
|
| 113 |
+
O=C(O)CC/C=C(\NC(=O)C1CC1)C(=O)O,0.0001331256267467
|
| 114 |
+
O=C1CCCN1,5.98446222915293e-13
|
| 115 |
+
Cc1csc(-c2cn(C)c3c2C(=O)C(=N)C=C3O)n1,0.0021287490530203
|
| 116 |
+
CC12N[C@H](CC3CCCCC31)C1CCCCC12,0.0002410275720436
|
| 117 |
+
CCOC(=O)[C@H](F)[C@@]1(O)CCC[NH+](C(C)C)CC1,0.0012827302401758
|
| 118 |
+
NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O,6.595274704138552e-27
|
| 119 |
+
CCC/C(CCC1CCCc2c(OCC(=O)O)cccc21)=N\OC(c1ccccc1)c1ccccc1,2.372376754146577e-16
|
| 120 |
+
CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)Oc4cccc([N+](=O)[O-])c4)cc3)nc2c1=O,0.0111848009899168
|
| 121 |
+
O=C(COC(=O)C1(c2ccccc2F)CCCC1)N1CCOCC1,0.0456515733706952
|
| 122 |
+
CCC1=C(c2ccc3c(c2)OCO3)C(=O)OC1(O)c1ccc(OC)cc1,0.1004529579948498
|
| 123 |
+
CN1CCC(C2=Cc3cc(Cl)ccc3Cc3ccccc32)CC1,0.0527878398971212
|
| 124 |
+
CNC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1,0.0002308446547448
|
| 125 |
+
CC1(C)Oc2ccc(C#N)cc2[C@@H](N(Cc2ncc[nH]2)c2ccccc2)[C@@H]1O,0.0322458033351491
|
| 126 |
+
Cc1ccc(S(=O)(=O)Nc2nc3nc(-c4ccccc4)cc(O)n3n2)cc1,0.276886098263398
|
| 127 |
+
CCCCc1nc2cnn(C)c(=O)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,0.000933571627564
|
| 128 |
+
CC(=O)N[C@@H]1C(=O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,1.634892787271181e-05
|
| 129 |
+
O=C1C[C@H](c2nc(-c3cccnc3)no2)CN1c1cccc(Cl)c1,0.1399282242031121
|
| 130 |
+
O=C(N[C@@H](Cc1ccccc1)CN1CCN(c2nsnc2Cl)CC1)C1CCCCC1,4.255210111393643e-07
|
| 131 |
+
Oc1n[nH]c2ccccc12,2.346390670169574e-10
|
| 132 |
+
Cc1ccc(NC(=S)OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,0.3923638265355735
|
| 133 |
+
C/C=C(\NC(=O)CC(C)C)C(=O)O,0.0001326874024203
|
| 134 |
+
CN1C(=O)c2ccc(F)cc2C2(CC(=O)NC2=O)C1=O,0.0003167329683327
|
| 135 |
+
O=S(=O)(NC[C@H](O)c1ccc(C(F)(F)F)cc1)c1cc(F)ccc1F,0.032617271012098
|
| 136 |
+
O=P(O)(O)C(Cc1cccc2cccnc12)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1,5.969013072133706e-06
|
| 137 |
+
N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3ccc(F)cc3)c2c1)C(=O)NCc1ccccc1,4.1753864201600216e-61
|
| 138 |
+
CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)Cc2ccccc2-3)cc1,0.2226128565423288
|
| 139 |
+
C#CCn1cc(C2=NCC3(CN4CCC3CC4)O2)c2ccccc21,0.1215473341884189
|
| 140 |
+
CC(C)OCCN1CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1,0.0116896908314716
|
| 141 |
+
Clc1ccc(N2CCN(Cc3cnc4ccccn34)CC2)cc1,0.2519996015609828
|
| 142 |
+
O=C(NC(Cc1ccccc1)C(=O)CCC(=O)N1CCCC1C(=O)O)c1ccccc1,4.5062889010378446e-05
|
| 143 |
+
O=C1c2ccccc2CCCN1CCN1CCC(n2ccc3cc(F)ccc32)CC1,3.8794839050684295e-06
|
| 144 |
+
CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)OCc1ccccc1)NS(C)(=O)=O,5.42617801518897e-29
|
| 145 |
+
COc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccc(N4CCOCC4)cc3)C(=O)O)cc2)cc1,5.167591958832683e-09
|
| 146 |
+
Cc1ccccc1Nc1nc(N)nc(COc2ccc(F)c(Cl)c2)n1,0.2203132580207488
|
| 147 |
+
N#Cc1ccc(OCC(=O)NCc2cccc(CO)c2)cc1,0.3102345726490615
|
| 148 |
+
CC(CN1CCN(CC(c2ccc(F)cc2)N2CCN(c3ccccc3)CC2)CC1)C(=O)c1ccccc1,2.028751757759318e-22
|
| 149 |
+
COc1ccc(C2(O)OC(=O)C(c3cc(OC)c4c(c3)OCO4)=C2Cc2ccccc2)cc1C,6.873755254976265e-06
|
| 150 |
+
OCCc1cccc(OCCCc2cc3c(cc2O)CCO3)c1,0.0470822412702192
|
| 151 |
+
COc1ccc(C2(O)OC(=O)C(c3cc(OC)c4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1C,1.272329462812733e-13
|