Datasets:
Tasks:
Graph Machine Learning
Modalities:
Text
Formats:
csv
Languages:
English
Size:
10K - 100K
ArXiv:
Upload Median 2/negative.csv
Browse files- Median 2/negative.csv +151 -0
Median 2/negative.csv
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| 1 |
+
smiles,score
|
| 2 |
+
CC(C)=CC[C@@H](OC(=O)C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O,0.1095702957809009
|
| 3 |
+
Cn1cc(C2=C(c3cn(CCCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21,0.1453743647027951
|
| 4 |
+
CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(CN)c1)C(c1ccccc1)c1ccccc1,0.1205927923518945
|
| 5 |
+
COc1ccc(CCNCC(O)COc2ccc(CCc3nc(-c4cccs4)c[nH]3)cc2)cc1OC,0.1137893679851791
|
| 6 |
+
CCC(CC1CNc2nc(N)nc(N)c2N1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,0.1068726941473495
|
| 7 |
+
COc1ccc(CCNCC(O)COc2ccc(-c3nc(Br)c(C)[nH]3)cc2)cc1OC,0.1357552473368421
|
| 8 |
+
Oc1c(-c2ccsc2)nnc2nc3ccccc3n12,0.1069656374601395
|
| 9 |
+
O=c1oc(Nc2ccccc2I)nc2cccc(Cl)c12,0.1216755721234974
|
| 10 |
+
O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCN(Cc2ccccc2)CC1,0.155578734490917
|
| 11 |
+
COc1ccc2[nH]c3c(c2c1)CCN=C3,0.1300839622245644
|
| 12 |
+
CCCC1=CC([C@@H]2C3=C(C[C@H]4C(=O)N(C)CC(=O)N24)C2=CC=CC=C2N3)=CC=C1OCC,0.3704511338263003
|
| 13 |
+
CC(C)Oc1ccccc1N1CCN(CCCNC(=O)CN2CCCCC2=O)CC1,0.1331272487321386
|
| 14 |
+
CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCC2CC2)Cc2cc3c(cc2S1(=O)=O)OCCO3,0.1361761948504805
|
| 15 |
+
CCOC1=CC=C(S(=O)(=O)N2CCC[C@@H]2C2=CC3=C(C=C2)OCO3)C=C1C1=NC2=C(C=CC=C2)N1,0.3115231253104549
|
| 16 |
+
CCN1C(=O)C=CC1=O,0.0822652107947204
|
| 17 |
+
CCCc1ccc(OP(=O)(NC(C)C(=O)OC)OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2N=[N+]=[N-])cc1,0.1336010245746049
|
| 18 |
+
COc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)s2)cc1,0.1072253559598653
|
| 19 |
+
CCOC1=C(C2CCN(S(=O)(=O)C3=CC=C4OCOC4=C3)CC2)C2=CC=CC=C2NC1=O,0.2988893504724813
|
| 20 |
+
CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NS(=O)(=O)c3cccc(Cl)c3Cl)C(=O)O)cc2)c1,0.1158180306805362
|
| 21 |
+
N=C(N)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C(=N)N)cc3)n2)cc1,0.0881682019823247
|
| 22 |
+
O=P(O)(O)C(Cc1cccc2ccccc12)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1,0.1000226414320519
|
| 23 |
+
CCC1NC(C(=O)OC)Cc2c1[nH]c1ccc(O)cc21,0.1434892571958972
|
| 24 |
+
COc1ccc(/C=N/NC(=O)CNc2ccc3ccccc3c2)cc1OC,0.1121265974811349
|
| 25 |
+
COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4ccc(F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc2ccccc2)cc1,0.1109045822109827
|
| 26 |
+
CN1N=C(N2CCN(S(=O)(=O)C3=CC4=C(C=C3)OCO4)CC2)C=C1C1=NC2=CC=CC=C2N1,0.2910716846847637
|
| 27 |
+
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCCCCC(=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]12,0.0384107612480758
|
| 28 |
+
O=C(O)C1=NN2C(=O)Nc3cc(Cl)ccc3C2C1,0.1216485601191411
|
| 29 |
+
O=C(Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)[C@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1,0.1434001214121542
|
| 30 |
+
CCOC1=C(N2CCN(C)CC2)C=C([C@H]2[C@@H]3[NH+]=C4C=CC=CC4=C3C[C@H]3C(=O)N(C)CC(=O)N32)C=C1,0.2618137254522705
|
| 31 |
+
C#CC(C)(C)NC[C@H]1CN(C)CCO1,0.0631709407002698
|
| 32 |
+
CCC1=C(N2C(=O)NC3=CC=CC=C32)C=CC(S(=O)(=O)N2CCN(C)CC2)=C1,0.2736462114542671
|
| 33 |
+
CCOC1c2c(ncn2Cc2ccc(OC)cc2)N=CN(C)N1C,0.1252577853841404
|
| 34 |
+
S=C(Nc1ccccc1)Nc1ccccc1,0.0691103408566714
|
| 35 |
+
COc1ccc(CCNCC(O)COc2ccc(-c3nc(Br)c[nH]3)cc2)cc1OC,0.1227426708699617
|
| 36 |
+
COc1ccc(CCCN2CCC(=CCC(c3ccccc3)c3ccccc3)CC2)cc1,0.1169840277860398
|
| 37 |
+
NNC(N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1,0.1273641583745257
|
| 38 |
+
COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1cc(C)cc(C)c1,0.1171763962918936
|
| 39 |
+
O=C([O-])[C@H]1CCCN(c2ccc([O-])nn2)C1,0.0874037722534061
|
| 40 |
+
O=C1c2ccccc2CCCN1CCN1CCC(n2c(O)nc3ccccc32)CC1,0.1442931489035873
|
| 41 |
+
C[C@@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12,0.0919600979743405
|
| 42 |
+
CN1CCN(C2=Nc3ccccc3Nc3ccc(Cl)cc32)CC1,0.1855354626948277
|
| 43 |
+
CC(C)Oc1ccccc1N1CCNCC1,0.122884788077856
|
| 44 |
+
CN1CCN(S(=O)(=O)C2=CC3=C(C=CC=C3C3=CC=C4OCCOC4=C3)NC2=O)CC1,0.265974768286178
|
| 45 |
+
CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2,0.1178900750883479
|
| 46 |
+
N#Cc1ccc(O)c(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1,0.1093696598149517
|
| 47 |
+
COc1cc(C(=O)Oc2ccc3[nH]c(C(=O)c4cc5ccccc5[nH]4)cc3c2)cc(OC)c1OC,0.1312632044032885
|
| 48 |
+
COc1ccc2c(c1)CCC=C2CCCN1CCN(c2ccccc2OC)CC1,0.1546558593475585
|
| 49 |
+
CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1,0.1173257594595316
|
| 50 |
+
CCOC1=CC=CC=C1C1=NC2=C(N1)N(N1CCN(C)CC1)C(=O)N(C1=CC=C3OCOC3=C1)C2=O,0.2894897228666158
|
| 51 |
+
CCCCCC/C=C/CCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1,0.0720389602234726
|
| 52 |
+
CCOC1=CC=C(S(=O)(=O)N2CCN(C)CC2)C=C1C1=CC=CC=C1,0.277480713600075
|
| 53 |
+
CCCC1=C(OCC)N(S(=O)(=O)C2=C[C@H]3C(=O)N(C)CC(=O)N3[C@H]2C2=CC=C3OCOC3=C2)CC1,0.2970985423384792
|
| 54 |
+
C=C=C(CN)c1ccccc1,0.0662093348816242
|
| 55 |
+
CCCC1=NNC2=C1[C@H](C1=CC=C3OCOC3=C1)N(S(=O)(=O)C1=C(OCC)C3=C(C=CC=C3)N1)C2=O,0.2877173430014087
|
| 56 |
+
CC(C)Oc1ccccc1N1CCN(CCN(C)C(=O)CN2CCCCC2=O)CC1,0.1371731432529275
|
| 57 |
+
CC(=O)NCCC1CCCc2ccc3c(c21)CCCO3,0.1028868085941381
|
| 58 |
+
COC(=O)c1sccc1NC(=O)[C@@H]1CC[NH2+][C@@H]1C,0.0745399130271908
|
| 59 |
+
O=C1NC(=O)/C(=C/c2ccc(C(=O)NC[C@@H]3C[C@@H](OCc4ccccc4-c4ccccc4)CN3C(=O)c3ccc(C(=O)c4ccccc4)cc3)cc2)S1,0.1062402064323709
|
| 60 |
+
Cc1c([C@H](C)NC(=O)c2[nH]c3ccccc3c2Cl)cnn1C,0.1586264090948845
|
| 61 |
+
CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12,0.1217161238900369
|
| 62 |
+
O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12,0.1497251925243229
|
| 63 |
+
CCC(=O)N1CCCN(C(=O)N[C@@H]2CCc3ccccc32)CC1,0.122478463777215
|
| 64 |
+
Cc1cccc(C)c1NC(=O)C[NH+]1CCC(OCc2ccc(F)cc2)CC1,0.1156411281323719
|
| 65 |
+
N#CN1CC(CNS(=O)(=O)c2ccccc2)C1,0.1116701914204175
|
| 66 |
+
CCCC1=C(C2=CC=C(S(=O)(=O)N3CCN(C)CC3)C=C2)C(C2=CC3=C(C=C2)OCO3)N(CC)N1,0.318391713767421
|
| 67 |
+
CC(=O)c1ccccn1,0.071909633684352
|
| 68 |
+
O=C(Nc1ccc(C[C@H](/N=c2/c(N3CCNCC3)c(O)c2=O)C(=O)O)cc1)c1c(Cl)cncc1Cl,0.1317135855666812
|
| 69 |
+
COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)NCC2,0.1344163730060437
|
| 70 |
+
CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(CN3CCC(C)(C)C3=O)c1)C(=O)CCCC2,0.1656649089774901
|
| 71 |
+
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)[C@@H](C)CC)C(N)=O,0.0635736867868521
|
| 72 |
+
CCOC1=C(C2=CC(=O)N(S(=O)(=O)N3CCN(C)CC3)[C@@H]2C2=CC3=C(C=C2)OCO3)C=CC=C1,0.3199071219330823
|
| 73 |
+
COc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1,0.1368451378759933
|
| 74 |
+
COc1cccc(OC)c1OC1CC[NH+](Cc2ccc([C@H]3C[C@@H]3C)o2)CC1,0.1127898168106837
|
| 75 |
+
Oc1cc2c(cc1Sc1ccncc1)OCC2,0.1022946793152396
|
| 76 |
+
CCCCN(CCCC)CC(=O)N1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1,0.1704231944848608
|
| 77 |
+
CN1CCN(S(=O)(=O)C2=Cc3c(c(=O)[nH]c4ccccc34)[C@@H]2S(=O)(=O)c2ccc3c(c2)OCO3)CC1,0.3028780348035346
|
| 78 |
+
CC1(C)CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1,0.0956227887485774
|
| 79 |
+
CCOC(=O)c1cc2c3ccccc3nc(O)n2n1,0.14193843787544
|
| 80 |
+
CCN(c1nc(C)cc(-c2ccccc2C(F)(F)F)n1)c1ccc(Br)cc1Br,0.1278274981412284
|
| 81 |
+
O=C1C=CC(=O)c2c(O)ccc(O)c21,0.1039574900780601
|
| 82 |
+
Cc1cc(C)cc(OCC(C)(C)C[NH2+]C2CC2)c1,0.0865510647449038
|
| 83 |
+
CN1CCN(S(=O)(=O)C2=NC3=C(C4=CC=C5OCOC5=C4)C=CC=C3C(=O)N2)CC1,0.3020502392786679
|
| 84 |
+
O[C@H]1CCN(c2ccnc(N3CCc4[nH]c5ccc(Cl)cc5c4C3)n2)C1,0.1504882823787197
|
| 85 |
+
NNC(N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1,0.1252669531026595
|
| 86 |
+
CCCCCn1cnc2c(C#CC#Cc3ncnc4c3ncn4CCCCC)ncnc21,0.0781185318237361
|
| 87 |
+
Cc1nc2n(n1)CCC[C@@H]2N[C@@H]1CCc2c(Cl)cc(Cl)cc21,0.1050664601048357
|
| 88 |
+
CCCS(=O)(=O)C1=CC(OCN2CCN(C)CC2)=C(C2=NC(=O)C3=C(C=CC=C3)N2)C=C1,0.273278367347978
|
| 89 |
+
NC(=O)c1cc2c(Sc3ccccc3)cncc2s1,0.1008157346865418
|
| 90 |
+
COc1cc(N2CCN(c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC,0.1223721697342293
|
| 91 |
+
O=C([O-])c1ccccc1-c1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)C(=O)N=C2[O-])o1,0.1302601497883333
|
| 92 |
+
COC(=O)[C@@]1(NC2CCCC2)CCCS[C@H]1C,0.0460531299058504
|
| 93 |
+
COC1=CC2=NC(SCc3cc(-c4ccccc4)on3)=NC2=CC1,0.1176899331175268
|
| 94 |
+
CC1=NN(CCOc2ccc3ccccc3c2)C(=O)C1,0.1470562434290169
|
| 95 |
+
CCCCC(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1,0.1776847669313906
|
| 96 |
+
Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NC(=O)[C@H](CC1CCC1)C2,0.152268169910415
|
| 97 |
+
NC(Cc1onc(O)c1-c1ccccc1)C(=O)O,0.0901490015622508
|
| 98 |
+
Cn1c(=O)c2nc(-c3ccccc3C(=O)O)[nH]c2n(C)c1=O,0.1831072929302459
|
| 99 |
+
CCCCCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1,0.0669604036141801
|
| 100 |
+
CCN(CC)c1c(N[C@@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)O)c(=O)c1=O,0.1326599678999025
|
| 101 |
+
CC(C)(C)c1ccc(CN2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1,0.1218822751475111
|
| 102 |
+
Clc1cncc(N2CCNCC2)n1,0.0790423053953171
|
| 103 |
+
CCCCCCC[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12,0.0942435133559592
|
| 104 |
+
Nc1nc(N)c2c(CSc3ccc(Cl)cc3)cccc2n1,0.1022831117574552
|
| 105 |
+
COC(=O)[C@H](CCSC)NC(=O)c1ccc(COCc2ccc(Br)o2)cc1-c1ccccc1C,0.1209930620943392
|
| 106 |
+
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,0.0778557199779082
|
| 107 |
+
CCCOC1=C(C2=NC(=O)C3=C(C=CC=C3)N2)C=C(S(=O)(=O)N2CCN(C)CC2)C=C1,0.3440738070981382
|
| 108 |
+
CCCN(CCN1C(=O)c2ccccc2C1=O)C1COc2cccc(OC)c2C1,0.1717066309160173
|
| 109 |
+
CCOC1=CC(S(=O)(=O)N2CCN(C)CC2)=CC2=C1NC(=O)[C@H](C1=CC3=C(C=C1)OCO3)O2,0.3042660238150232
|
| 110 |
+
COc1ccc(OC)c(Sc2ccc(NC3=NCCN3)cc2)c1,0.1246170604881445
|
| 111 |
+
CN(C)CC1c2ccccc2C(c2ccccc2)CN1C,0.1160595863606574
|
| 112 |
+
CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[S+]([O-])c1ccc2ccccc2c1)NS(C)(=O)=O,0.1012178930830599
|
| 113 |
+
COCCN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C,0.1163727996615929
|
| 114 |
+
CCOC1=C([C@H]2C3=C(C[C@@H]4C(=O)N(C)CC(=O)N24)C2=C(C=CC=C2)N3)C=C(S(=O)(=O)N2CCN(C)CC2)C=C1,0.4129358325230574
|
| 115 |
+
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,0.1040312973220598
|
| 116 |
+
COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)[C@@H](C#Cc3ccccc3)OCc3ccccc3)cc2)cc1,0.1021346371986244
|
| 117 |
+
NC(=O)c1cc2c(Sc3ccc(Cl)cc3)cncc2s1,0.1008481701360086
|
| 118 |
+
NC1=NC(c2ccccc2)Cc2cccc(F)c21,0.1061988488107182
|
| 119 |
+
CCCCCCCCCC(O)CC(=O)N[C@H]1CCOC1=O,0.0629576555425315
|
| 120 |
+
C#CCOCN1c2ccccc2C(=O)N(Cc2ccccc2)S1(=O)=O,0.1224266735565679
|
| 121 |
+
NC1=NC(C2CC2)Cc2ccccc21,0.1069750530349529
|
| 122 |
+
CCOC1=C(C2=C(C)C3=C(C2)C2=CC=CC=C2N3)C=C(S(=O)(=O)N2CCN(C)CC2)C=C1,0.3374453763536729
|
| 123 |
+
COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O,0.1187542171990708
|
| 124 |
+
Cc1cc(-c2c(F)cc3c(=O)c(Cc4ccc(Cl)cc4)cn(C4CC4)c3c2F)cc(C)n1,0.1381102086752628
|
| 125 |
+
NCc1c[nH]c2ccccc12,0.1055489628294691
|
| 126 |
+
O=P(O)(O)C(F)(F)c1ccc(CC(c2ccccc2)n2nnc3ccccc32)cc1,0.0915510293681084
|
| 127 |
+
CCCC1=C([C@H]2[C@H]3[NH+]=C4C=CC=CC4=C3C[C@H]3C(=O)N(C)CC(=O)N32)C=CC(S(=O)(=O)N2CCN(C)CC2)=C1,0.2895895338902079
|
| 128 |
+
CCCN(CCC)c1ccc2c(c1)CC(N)(C(=O)O)CC2,0.103608051349144
|
| 129 |
+
Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1,0.1383609488816349
|
| 130 |
+
Nc1nc(N)c2c(n1)CCC(Cc1cccc(C(F)(F)F)c1)C2,0.1123666437438736
|
| 131 |
+
CN1CCN(S(=O)(=O)C2=CC=C(OCC3=CC=C4OCOC4=C3)C(C3=NC4=CC=CC=C4N3)=C2)CC1,0.3370166864022911
|
| 132 |
+
C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,0.0893453046012019
|
| 133 |
+
CCOC1=C(C2=CC=C3OCOC3=C2)C=C(S(=O)(=O)N2CC=C(N3C(=O)C[C@H](CC)C3=O)C2)C=C1,0.288060495569735
|
| 134 |
+
O=C(NCCCCn1ccnc1)c1cccs1,0.0674897431053833
|
| 135 |
+
CC(C)[NH+]1CCC(N2CC[NH+](Cc3c(F)ccc(F)c3F)C[C@@H]2CCO)CC1,0.0883871362101263
|
| 136 |
+
CCOC1=C([C@H]2CC(=O)N(C3=CNC4=C3C=CC=C4)C2=O)C=CC(S(=O)(=O)N2CCN(C)CC2)=C1,0.2919827706582752
|
| 137 |
+
O=C(O)c1c(-c2ccc3c(c2)OCO3)c2cc3c(cc2n1Cc1ccc2c(c1)OCO2)OCO3,0.1409019371547638
|
| 138 |
+
CCc1c(-c2ccccc2)nc2ccccc2c1C(=O)NC(CC)c1ccccc1,0.1215281305075064
|
| 139 |
+
CN1C2(C)c3ccccc3C1(C)C1CCCCC12,0.1118383538231234
|
| 140 |
+
NC1=NCCc2sccc21,0.0638892863495165
|
| 141 |
+
O=C1NC2=C(C=CC=C2)C(=O)N1N1CCN(S(=O)(=O)C2=CC=C3OCOC3=C2)CC1,0.2992975442829471
|
| 142 |
+
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(NC(=O)OCC(F)(F)F)c1=O)C(=O)C(F)(F)F,0.0992513490299593
|
| 143 |
+
COc1cc2nc(N3CCN(C(=O)c4ccc(N=C=S)c(I)c4)CC3)nc(N)c2cc1OC,0.1432156306048815
|
| 144 |
+
CCOC(=O)c1cc2ccccn2/c(=N/c2ccc(OC)cc2)n1,0.1248889454038389
|
| 145 |
+
CCCC1=CC([C@H]2C(=O)N([C@@H]3CCC4=C(C3)C3=CC=CC=C3N4)C(=O)N2C)=CC=C1OCC,0.2723528476096133
|
| 146 |
+
N#CN/C(=N\C(Cn1ccnc1)c1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1,0.0818447591071134
|
| 147 |
+
CCOC(=O)c1ncn2c1C1CCCN1C(=O)c1cc(Cl)ccc1-2,0.1498437155701239
|
| 148 |
+
CCCN(Cc1ccccc1)C1Cc2cccc3nc(O)n(c23)C1,0.1351561074405038
|
| 149 |
+
CN1C(=O)C[C@H](C2=C(N3CCN(S(=O)(=O)C4=CC5=C(C=C4)OCO5)CC3)C3=C(C=CC=C3)N2)C1=O,0.3172024874015232
|
| 150 |
+
CN1CCN(S(=O)(=O)C2=CC=C3OCOC3=C2)CC1,0.2793526519023234
|
| 151 |
+
Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1C,0.1536770560732327
|