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Tasks:
Graph Machine Learning
Modalities:
Text
Formats:
csv
Languages:
English
Size:
10K - 100K
ArXiv:
Upload Albuterol_Similarity/negative.csv
Browse files
Albuterol_Similarity/negative.csv
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| 1 |
+
smiles,score
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| 2 |
+
CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4ccccc4Cl)CC3)CC2)cc1,0.2413793103448275
|
| 3 |
+
Nc1nc(N)c2c(Cl)c(NC(=O)Cc3ccc(Br)cc3)ccc2n1,0.1904761904761904
|
| 4 |
+
NC1=NC(C2CCCCC2)CCC1,0.1228070175438596
|
| 5 |
+
O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1,0.1481481481481481
|
| 6 |
+
CC1CCC(OC(=O)C2=NC3=C(C(=O)C[C@@H](c4ccccc4)C3)[C@H]2C)CC1,0.261437908496732
|
| 7 |
+
O=C(/C=C\N(O)C1CCCCC1)c1ccc(F)cc1,0.3166666666666666
|
| 8 |
+
C/C(=C\Cn1oc(=O)[nH]c1=O)c1ccc(OCCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)cc1,0.2116402116402116
|
| 9 |
+
O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1cc(Cl)c(Cl)cc1Cl,0.1553398058252427
|
| 10 |
+
CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COP(=O)([O-])OCC[n+]2ccsc2)CCCC1,0.1244444444444444
|
| 11 |
+
CCCc1nc(CC)c(C(=O)NC)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(COCC)c1,0.2206235011990407
|
| 12 |
+
CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4ccccc4F)CC3)CC2)cc1,0.2413793103448275
|
| 13 |
+
C=C(C)C(=O)N[C@H](C)c1nc2ccccc2n1CCC(=O)N1CCCCCC1,0.2264150943396226
|
| 14 |
+
Cn1cc(C2=C(c3cn(CCCCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21,0.201058201058201
|
| 15 |
+
CCOC(=S)SCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O,0.1346801346801346
|
| 16 |
+
Cc1cc(-c2c(F)cc3c(=O)c(Cc4ccccc4NC(=O)C(F)(F)F)cn(C4CC4)c3c2F)cc(C)n1,0.1948717948717948
|
| 17 |
+
CCc1ccccc1N1CCNCC1,0.4307692307692308
|
| 18 |
+
CCOC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C,0.2331002331002331
|
| 19 |
+
CN(C(=O)[C@H](CC#Cc1ccc(N)nc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1,0.2314049586776859
|
| 20 |
+
Cc1cccc2cc3c(=O)n(CCN(C)C)cc(C(=O)NCCN(C)C)c3nc12,0.2389937106918238
|
| 21 |
+
O=C(CCCc1c[nH]cn1)NCCc1c[nH]cn1,0.1860465116279069
|
| 22 |
+
C/C=C(\NC(=O)C1CC1(Br)Br)C(=O)O,0.1481481481481481
|
| 23 |
+
CCN1CCN(C(CN2CCN(CC(C)C(=O)c3ccccc3)CC2)c2ccc(F)cc2)CC1,0.2295081967213114
|
| 24 |
+
COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1,0.2162162162162162
|
| 25 |
+
CCCC1CCNc2cc3oc(=O)cc(C(F)(F)F)c3cc21,0.3294117647058823
|
| 26 |
+
c1ccc(Cn2c(SCc3ncon3)nnc2-c2cccs2)cc1,0.1666666666666666
|
| 27 |
+
CCOC(=O)c1cc2ccccn2c(=S)n1,0.2251082251082251
|
| 28 |
+
CCCNC(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1,0.2298850574712643
|
| 29 |
+
CN(C)c1ncnc2c1ncn2Cc1cccc(O)c1,0.2857142857142857
|
| 30 |
+
CCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)NC(C)C,0.1771561771561771
|
| 31 |
+
CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN=C(S)Nc4ccc(C#N)cc4)cc3)[nH]c2n(CCC)c1=O,0.1851851851851851
|
| 32 |
+
CSc1ccc(/C=c2\sc3ncnn3c2=O)cc1,0.2063492063492063
|
| 33 |
+
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)NCC(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]12,0.1111111111111111
|
| 34 |
+
O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1,0.217391304347826
|
| 35 |
+
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(N(CCCl)CCCl)cc4)cn3C)cn2C)cc1C(=O)NCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1,0.1305841924398625
|
| 36 |
+
COCCOC(=O)NCC(C)(C)NCC(O)COC(=O)c1ccccc1F,0.391304347826087
|
| 37 |
+
Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(F)c2)c1,0.1595441595441595
|
| 38 |
+
CNC(=O)[C@H](C)CN(C)Cc1cc(=O)n2cccc(C)c2[nH+]1,0.2945736434108527
|
| 39 |
+
O=C(O)COc1cccc2c1CCCC2CCCCOC(c1ccccc1)c1ccccc1,0.2059620596205962
|
| 40 |
+
CCc1c(-c2ccccc2)nc2ccccc2c1C(=O)NC(CC)c1ccccc1,0.238095238095238
|
| 41 |
+
CN(C)c1ncnc2c1ncn2Cc1cccc(F)c1,0.2121212121212121
|
| 42 |
+
CN1CCN(C(CN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)CC1,0.2165242165242165
|
| 43 |
+
COc1ccc(CCNCC(O)COc2ccc(-c3nc(Cl)c[nH]3)cc2)cc1OC,0.2839506172839506
|
| 44 |
+
Cc1cccc(C(=O)N2CCC(N3CCC(Cc4ccc(S(=O)(=O)C(C)C)cc4)CC3)CC2)c1N,0.2424242424242424
|
| 45 |
+
O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3Br)CC2)C(=O)N1,0.2367601246105918
|
| 46 |
+
COc1ccc([C@H](CNC(=O)c2cccc3ccccc23)[NH+]2CCCC2)cc1,0.2345679012345679
|
| 47 |
+
COc1ccc(-c2c(C(=O)O)n(-c3ccc4c(c3)OCO4)c3ccc(OCc4ccccc4)cc23)cc1,0.1342925659472422
|
| 48 |
+
Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,0.2063492063492063
|
| 49 |
+
CC[C@H]1OC(=O)[C@H](C)[C@@H](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,0.2032520325203252
|
| 50 |
+
CCCCN1CCC(COC(c2ccccc2)c2ccccc2)CC1,0.2693602693602693
|
| 51 |
+
Cc1cccc(N2CCN(CCCON3C(=O)CC4(CCCC4)CC3=O)CC2)c1,0.2162162162162162
|
| 52 |
+
CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cc3cn(-c4ccc(F)cc4)nn3)[C@H]2S1(=O)=O,0.233009708737864
|
| 53 |
+
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CNC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc1,0.1796690307328605
|
| 54 |
+
CC(C)/C=C(\NC(=O)C1CC1(C)C)C(=O)O,0.1777777777777777
|
| 55 |
+
COC(=O)C(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1,0.1839080459770115
|
| 56 |
+
CCCN(CCC)C1Cc2cccc3c2n(c(=O)n3C)C1,0.3174603174603174
|
| 57 |
+
CCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCCC2,0.1830065359477124
|
| 58 |
+
COc1ccc2cc(COC(=O)COc3ccccc3C#N)ccc2c1,0.2200647249190938
|
| 59 |
+
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,0.2128851540616246
|
| 60 |
+
O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(I)cc3c2O)cc1,0.2393162393162393
|
| 61 |
+
O=C(N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1)[C@H]1Cc2ccccc2O1,0.2585034013605441
|
| 62 |
+
Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(N(C)C)c2)c1,0.1777777777777777
|
| 63 |
+
Cc1nc(Br)ccc1NC(=O)NCc1cnn(C)c1,0.2039215686274509
|
| 64 |
+
CC[C@@H](Oc1ccccc1OC)C(=O)NCc1ccccn1,0.2318840579710144
|
| 65 |
+
COc1ccnc(C[S+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c1C,0.2051282051282051
|
| 66 |
+
COc1ccc(S(=O)(=O)N2CN(C)C(=O)C[C@@H]2C(=O)NO)cc1,0.3065134099616858
|
| 67 |
+
Cc1cc(-c2c(F)cc3c(=O)c(Cc4c(O)cccc4O)cn(C4CC4)c3c2F)cc(C)n1,0.2713864306784661
|
| 68 |
+
Cc1ccccc1N1CCNCC1,0.3958333333333333
|
| 69 |
+
COCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O,0.15
|
| 70 |
+
Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(N)cc2)c1,0.2738095238095238
|
| 71 |
+
COCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O,0.1348314606741573
|
| 72 |
+
O=P(O)(O)C(Cc1ccccc1)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1,0.2128851540616246
|
| 73 |
+
COCCCNC(=O)[C@H]1CN(C(=O)c2cccs2)CC12CCCCC2,0.1666666666666666
|
| 74 |
+
CNc1ccc(C#CC[C@H](NS(=O)(=O)c2ccc3cc(OC)ccc3c2)C(=O)N(C)C2CCCC2)cc1,0.2170542635658914
|
| 75 |
+
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(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)Sc1ccc(Cl)cc1,0.1314553990610328
|
| 76 |
+
CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(C)cc(=O)nc1SCc1ccc(F)cc1,0.1866666666666666
|
| 77 |
+
C=CCOc1ccccc1C(=O)OCC(O)CNC(C)C,0.4273504273504274
|
| 78 |
+
CCCn1c(=O)c2nc(-c3ccc(Cl)cc3N)[nH]c2n(CCC)c1=O,0.25
|
| 79 |
+
CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(SC)c(=O)nc1SCc1ccc(F)cc1,0.1830065359477124
|
| 80 |
+
O=C(c1cc2ccccc2[nH]1)c1cc2cc(OC(=O)C3CC3)ccc2[nH]1,0.1761006289308176
|
| 81 |
+
CC(C)(C)CC(C)(C)NC(=O)NC1CCCCC1,0.1606425702811245
|
| 82 |
+
COC(=O)[C@H](CCSC)NC(=O)c1ccc(COCc2ccc(Br)o2)cc1-c1ccccc1C,0.2076502732240437
|
| 83 |
+
CC(C)(C)c1cc(-c2n[nH]c(N)n2)cc(C(C)(C)C)c1O,0.4210526315789473
|
| 84 |
+
O=C(NC/C=C/c1ccccc1)c1cc2ccccc2[nH]1,0.217391304347826
|
| 85 |
+
CCCCN(CCCC)CCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1,0.2204724409448819
|
| 86 |
+
C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2coc(-c3ccc(C(F)(F)F)cc3)n2)c1,0.2076502732240437
|
| 87 |
+
CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(CN)c1)C(c1ccccc1)c1ccccc1,0.2170542635658914
|
| 88 |
+
C=CCn1c(=O)c2nc(-c3ccc(Cl)cc3N)[nH]c2n(CC=C)c1=O,0.2176870748299319
|
| 89 |
+
CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCCO,0.1092896174863387
|
| 90 |
+
CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O)B1OC(C)(C)C(C)(C)O1,0.2402402402402402
|
| 91 |
+
CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CBr)cc3)[nH]c2n(CCC)c1=O,0.1919999999999999
|
| 92 |
+
CCN(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(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)OC(Cl)C(Cl)(Cl)Cl,0.0751173708920187
|
| 93 |
+
CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NS(=O)(=O)C[C@]34CCC(CC3=O)C4(C)C)C(=O)O)cc2)c1,0.2121212121212121
|
| 94 |
+
COc1ccc(OC)c(NCC2CCc3nc(N)nc(N)c3C2)c1,0.2695035460992907
|
| 95 |
+
CNS(=O)(=O)c1cc2c(N=O)c(O)[nH]c2c2c1CCCC2,0.2635658914728682
|
| 96 |
+
CSc1cccc2sc(N3CCN(C(=O)c4ccn(C(C)C)n4)CC3)nc12,0.2307692307692307
|
| 97 |
+
CC(C)[C@@H](C)CC(=O)NNC(=S)NC1CCCCC1,0.1532567049808429
|
| 98 |
+
COc1nsnc1N1CCN(C[C@@H](Cc2ccccc2)N(C)C(=O)C2CCCCC2)CC1,0.2128851540616246
|
| 99 |
+
CN1C(=O)CN=C(c2c(Cl)cccc2Cl)c2cc(Cl)ccc21,0.2727272727272727
|
| 100 |
+
COc1ccc(Br)cc1/C=C/C(=O)N1CCN(C(=O)c2ccccc2)CC1,0.2459546925566343
|
| 101 |
+
C=CCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2,0.2435897435897435
|
| 102 |
+
C1=C(c2cncnc2)C2CC[C@H](CC1)N2,0.2456140350877192
|
| 103 |
+
CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCCCCCCN2CCCC2)cc1)c1ccccc1,0.194647201946472
|
| 104 |
+
c1ccc(C(CCc2nc(CCNC3CC3)c[nH]2)c2ccccc2)cc1,0.2933333333333333
|
| 105 |
+
CCN(Cc1cnc2nc(N)nc(N)c2c1C)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,0.2333333333333333
|
| 106 |
+
CC1=C[C@@H](C)[C@H]2C(=O)N([C@H](Cc3ccccc3)C(=O)[O-])C(=O)[C@H]2C1,0.293040293040293
|
| 107 |
+
O=C(c1cnn2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1,0.2154882154882155
|
| 108 |
+
COc1ccc(N)c(C(=O)c2cc(OC)c(OC)c(OC)c2)c1,0.2490842490842491
|
| 109 |
+
C[C@H](Cc1cccs1)N(C)C[C@@H]1CCCC[C@@H]1[NH3+],0.2276422764227642
|
| 110 |
+
NC1=NC(c2ccc(F)cc2)Cc2cccc(F)c21,0.238095238095238
|
| 111 |
+
Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0.2298850574712643
|
| 112 |
+
NC(=O)COc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1,0.2666666666666666
|
| 113 |
+
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)Cn3cc(C4=C(c5c[nH]c6ccccc56)C(=O)NC4=O)c4ccccc43)cn2C)cn1C,0.135593220338983
|
| 114 |
+
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,0.2141119221411192
|
| 115 |
+
CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,0.3373493975903614
|
| 116 |
+
CC1(C)CC1C(=O)N/C(=C\CCCCCN)C(=O)O,0.1746031746031746
|
| 117 |
+
Cn1nnnc1[S+]([O-])C[C@H](NS(C)(=O)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C,0.2352941176470588
|
| 118 |
+
CC(=O)Nc1cccc(C(=O)OCC(O)CNC(C)C)c1,0.4561403508771929
|
| 119 |
+
CNC(=O)[C@@H]1CCCN(C(=O)Nc2nn(-c3ccccc3Cl)cc2C)C1,0.2244224422442244
|
| 120 |
+
O=C(Nc1ccc(O)cc1)NC1CCCCC1,0.3603603603603603
|
| 121 |
+
C1=C(c2cccnc2)C2CC[C@H](CC1)N2,0.3333333333333333
|
| 122 |
+
O=C1Nc2cccc3c2C1(CCCN1CCN(c2ccccc2)CC1)CCC3,0.2324159021406728
|
| 123 |
+
O=C(CCc1ccccc1)NCCc1c[nH]cn1,0.2601626016260162
|
| 124 |
+
O=C(O)c1cccc(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1O,0.2146892655367231
|
| 125 |
+
C=CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2n(CC=C)c1=O,0.1923076923076923
|
| 126 |
+
COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2nccnc2c1,0.2412698412698412
|
| 127 |
+
O=Nc1c(O)[nH]c2c3c(c([N+](=O)[O-])cc12)CCCC3,0.2409638554216867
|
| 128 |
+
C[C@H]1CN(C(=O)CC[C@H](C)c2ccccc2)C(C)(C)CO1,0.3414634146341463
|
| 129 |
+
CCn1c(CC2CC[NH2+]CC2)nn(CCO)c1=O,0.1904761904761904
|
| 130 |
+
C=CCc1ccccc1OCC(O)CNC(C)C,0.4761904761904761
|
| 131 |
+
Nc1nc(N)c2c(Cl)c(N)ccc2n1,0.1621621621621621
|
| 132 |
+
CCOC(=O)C1=C(O)C(=O)N(C2c3ccccc3-c3ccccc32)C1,0.3120567375886525
|
| 133 |
+
O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2nc(-c3ccccc3)cs2)n2nnc3ccccc32)cc1,0.1554192229038854
|
| 134 |
+
CC(C)[C@@H](ON1C(=O)c2ccccc2C1=O)C(=O)[O-],0.3733333333333333
|
| 135 |
+
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,0.2325581395348837
|
| 136 |
+
CCCCC(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1,0.2298850574712643
|
| 137 |
+
COc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1,0.1649484536082474
|
| 138 |
+
COc1cc(C[S+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)ncc1C,0.2012578616352201
|
| 139 |
+
COc1ccc(CCCN2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1,0.209366391184573
|
| 140 |
+
NC(CCCCCP(=O)(O)O)C(=O)O,0.1461187214611872
|
| 141 |
+
CNS(=O)(=O)Nc1ccc(CCCCNCCc2c(-c3cc(C)cc(C)c3)[nH]c3ccccc23)cc1,0.2453333333333333
|
| 142 |
+
CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1,0.2204724409448819
|
| 143 |
+
O=C(O)c1cc2c3cc([N+](=O)[O-])c(Cl)cc3nc(O)n2n1,0.1611721611721611
|
| 144 |
+
c1ccc2c(c1)[nH]c1cnccc12,0.1599999999999999
|
| 145 |
+
NC(=O)c1cc(-c2ccc(Cl)cc2)nnc1Cl,0.1810699588477366
|
| 146 |
+
O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2nnn[nH]2)n2nnc3ccccc32)cc1,0.1747126436781609
|
| 147 |
+
NC1=NC(=O)[C@H](CC(=O)N2CC[C@H](c3ccccc3)C2)S1,0.2758620689655172
|
| 148 |
+
CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3ccc(C)nc32)CC1,0.2693602693602693
|
| 149 |
+
C/C=C(\NC(=O)[C@@H]1C[C@H]1C)C(=O)O,0.1739130434782608
|
| 150 |
+
C[C@@H]1C[C@H](C)c2cc3c(C(F)(F)F)cc(O)nc3cc2N1,0.3666666666666667
|
| 151 |
+
CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1CCC(=O)O,0.3297491039426523
|