update to CML 1.4.0
Browse files- deployment/FHE_timings.json +1 -1
- deployment/deployment_0/best_params_demo_0.json +1 -1
- deployment/deployment_0/client.zip +2 -2
- deployment/deployment_0/regression_0.png +0 -0
- deployment/deployment_0/server.zip +2 -2
- deployment/deployment_0/test.csv +619 -0
- deployment/deployment_0/train.csv +0 -0
- deployment/deployment_0/versions.json +1 -1
- deployment/deployment_1/best_params_demo_1.json +1 -1
- deployment/deployment_1/client.zip +2 -2
- deployment/deployment_1/regression_1.png +0 -0
- deployment/deployment_1/server.zip +2 -2
- deployment/deployment_1/test.csv +530 -0
- deployment/deployment_1/train.csv +0 -0
- deployment/deployment_1/versions.json +1 -1
- deployment/deployment_2/best_params_demo_2.json +1 -1
- deployment/deployment_2/client.zip +2 -2
- deployment/deployment_2/regression_2.png +0 -0
- deployment/deployment_2/server.zip +2 -2
- deployment/deployment_2/test.csv +436 -0
- deployment/deployment_2/train.csv +1739 -0
- deployment/deployment_2/versions.json +1 -1
- deployment/deployment_3/best_params_demo_3.json +1 -1
- deployment/deployment_3/client.zip +2 -2
- deployment/deployment_3/regression_3.png +0 -0
- deployment/deployment_3/server.zip +2 -2
- deployment/deployment_3/test.csv +40 -0
- deployment/deployment_3/train.csv +156 -0
- deployment/deployment_3/versions.json +1 -1
- deployment/deployment_4/best_params_demo_4.json +1 -1
- deployment/deployment_4/client.zip +2 -2
- deployment/deployment_4/regression_4.png +0 -0
- deployment/deployment_4/server.zip +2 -2
- deployment/deployment_4/test.csv +35 -0
- deployment/deployment_4/train.csv +135 -0
- deployment/deployment_4/versions.json +1 -1
- deployment/deployment_5/best_params_demo_5.json +1 -1
- deployment/deployment_5/client.zip +2 -2
- deployment/deployment_5/regression_5.png +0 -0
- deployment/deployment_5/server.zip +2 -2
- deployment/deployment_5/test.csv +612 -0
- deployment/deployment_5/train.csv +0 -0
- deployment/deployment_5/versions.json +1 -1
- requirements.txt +1 -1
deployment/FHE_timings.json
CHANGED
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{"XGB": [[[105,
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{"XGB": [[[105, 5, 13.615243911743164], [105, 5, 13.590256929397583], [105, 5, 12.824962377548218], [45, 3, 2.6573433876037598], [45, 3, 2.833284616470337], [105, 5, 15.961253881454468]], [[0.084545488619516, 0.9487203084240405], [0.07106674355154313, 0.9797413552443313], [0.056083502187844234, 0.984314802433858], [0.08424127660691738, 0.9940753729325085], [0.2233741275380336, 0.8698149390127823], [0.1260172092626173, 0.9705662138083576]]], "SVR": [[[0.01, 0.2, 0.14487075805664062], [0.01, 0.001, 0.1422255039215088], [0.01, 0.001, 0.1269242763519287], [0.1, 0.001, 0.13776683807373047], [0.1, 0.001, 0.11979484558105469], [0.01, 0.1, 0.12511730194091797]], [[0.005850831134053783, 0.9999261449559377], [0.007976848464613004, 0.9999272030940591], [0.0367595933337843, 0.9999325279715529], [0.018082820743413622, 0.9999923321283797], [0.019263380861339344, 0.9998815083439322], [0.013508388340800412, 0.9997686657253034]]]}
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deployment/deployment_0/best_params_demo_0.json
CHANGED
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{"C": 0.01, "dual": true, "epsilon": 0.
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{"C": 0.01, "dual": true, "epsilon": 0.2, "loss": "squared_epsilon_insensitive", "max_iter": 40000, "tol": 0.01}
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deployment/deployment_0/client.zip
CHANGED
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version https://git-lfs.github.com/spec/v1
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oid sha256:
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size
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version https://git-lfs.github.com/spec/v1
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oid sha256:96c5cfe2eed6d271a237e6cc4dab262aebbc4df8723897cd24ee15d1921c0eb5
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size 27560
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deployment/deployment_0/regression_0.png
CHANGED
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deployment/deployment_0/server.zip
CHANGED
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version https://git-lfs.github.com/spec/v1
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size
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version https://git-lfs.github.com/spec/v1
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oid sha256:531a1b3247ee27d5d559276cfb8f049c1a741b02cf81b7c9d67aece4c88d749b
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size 7203
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deployment/deployment_0/test.csv
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@@ -0,0 +1,619 @@
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| 1 |
+
SMILES,y
|
| 2 |
+
CN(CCN1CCOC1=O)C(=O)c1cc2cc(Br)ccc2o1,1.121494186
|
| 3 |
+
CN(CC1(O)CCCC1)c1ncccn1,0.675686709
|
| 4 |
+
NC(=O)CN1CCC(Oc2cccc(F)c2)CC1,0.675686709
|
| 5 |
+
Cc1ccc(OCC(=O)Nc2cc(C)on2)nc1,0.675686709
|
| 6 |
+
CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)COc2ccccc2)CC1,1.946432613
|
| 7 |
+
N#Cc1ccccc1OCc1csc(-c2ncccn2)n1,1.493234921
|
| 8 |
+
CC(=O)N1CCN(C(=O)CS(=O)(=O)C23CC4CC(CC(C4)C2)C3)CC1,0.675686709
|
| 9 |
+
Cc1nc(-c2ccccc2)ccc1C(=O)NC1CCCC1,0.675686709
|
| 10 |
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Cc1cccnc1Nc1cccc(C2CCCN(CC(=O)Nc3nccs3)C2)n1,1.953648568
|
| 11 |
+
Cc1cccnc1NC(=O)CCc1ccc(F)cc1,0.837651558
|
| 12 |
+
CC(C)(C(=O)c1ccccc1)/[N+]([O-])=C/c1ccc(F)cc1,0.882809041
|
| 13 |
+
Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)o1,2.410677714
|
| 14 |
+
CC(C)n1cnnc1SCOCc1ccccc1,0.675686709
|
| 15 |
+
CC(C)c1nccn1-c1cccc([C@@H]2CCCN2C(=O)CCc2ccccc2)n1,2.746029814
|
| 16 |
+
O=C(C1CCCN(C(=O)N2CCCC2)C1)N1CCc2ccccc2C1,1.940097926
|
| 17 |
+
O=C(C1CCCN(c2ccc(Cl)nn2)C1)N1CCc2ccccc2C1,2.096193705
|
| 18 |
+
CCCc1cc(N2CCc3c(nc(C4CC4)n3C)C2)n2ncnc2n1,0.983626287
|
| 19 |
+
Cc1cc(C)nc(-n2nc(C)c(CC(=O)NC3CCCCCC3)c2C)n1,1.64229631
|
| 20 |
+
O=C(CCCc1ccc(F)cc1)N1CCN(c2ccccc2)C(=O)C1,0.675686709
|
| 21 |
+
Cc1nn(-c2ccccn2)c2nc(C3CC3)cc(C(=O)O)c12,0.689220037
|
| 22 |
+
O=S(=O)(NCCC(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1,2.597598687
|
| 23 |
+
O=C(Nc1nnc(SCc2ccc(F)cc2)s1)C1CCC1,1.71590311
|
| 24 |
+
CCc1ccccc1S(=O)(=O)NCCc1cn[nH]c1,1.541891125
|
| 25 |
+
Cn1cc(C#N)cc1-c1nc(C2CC2)nn1CCc1ccccc1,2.263813537
|
| 26 |
+
COc1ccc(C(=O)N(C)Cc2nccn2C)c(F)c1,0.675686709
|
| 27 |
+
Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1,1.817796667
|
| 28 |
+
CC(C)CN1C(=O)C(=O)N(Cc2ccccn2)C1=O,0.675686709
|
| 29 |
+
CNC(=O)CCc1nc(-c2ccccn2)no1,0.675686709
|
| 30 |
+
Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)OC1CCCCC1,1.021520064
|
| 31 |
+
CCc1[nH]nc(NC2CCC(C(=O)OC)CC2)c1C,2.718688487
|
| 32 |
+
COc1cc2c(cc1OC)CN(C(=O)C1CCCN(S(=O)(=O)c3cccs3)C1)CC2,1.834516073
|
| 33 |
+
C(=C/c1ccccc1)\CNCc1ccc2c(c1)OCO2,1.590016582
|
| 34 |
+
CCC(CC)NC(=O)c1ccc2ncsc2c1,0.863501301
|
| 35 |
+
Cc1ccc(O)c(CN2CCC(c3nc4ccccc4o3)CC2)n1,1.346704962
|
| 36 |
+
O=C(NC1CCCCC1)C1CCN(c2ccncc2Cl)CC1,1.34964657
|
| 37 |
+
CCc1[nH]nc(NC2CCN(C(C)C)CC2)c1C,0.675686709
|
| 38 |
+
Cc1cc(C(=O)N(C)CC2CCN(CCO)CC2)cc(C)n1,0.898999271
|
| 39 |
+
Cn1ccnc1CN(C(=O)c1[nH]c2ccccc2c1Cl)C1CC1,1.956437379
|
| 40 |
+
COc1ccc(-c2noc([C@@H]3CCCN3Cc3ccccc3)n2)cn1,1.952298315
|
| 41 |
+
CCc1noc(-c2ccc(CCN)cc2)n1,2.595662633
|
| 42 |
+
Cc1c(C(=O)NCc2cnc(N(C)C)n2C)sc2ccccc12,1.25224605
|
| 43 |
+
COc1ccccc1CC(=O)NC1CCN(C)CC1,0.675686709
|
| 44 |
+
O=C(O)c1ccccc1-c1ccc(CN2CCCCC2)cc1,0.675686709
|
| 45 |
+
CC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1,0.675686709
|
| 46 |
+
CNC(=O)C1(Cc2ccc(-c3ccncc3)cc2)CCN(Cc2cccc(F)c2)C1,2.398082434
|
| 47 |
+
O=C(Nc1cnc2ccccc2n1)c1ccncc1,0.82445127
|
| 48 |
+
CCc1cc(=O)[nH]c(SCCN2CCCCC2)n1,0.675686709
|
| 49 |
+
CCN(CC#N)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2,1.700894004
|
| 50 |
+
COc1ccc(F)cc1CN1CCC(n2c(=O)[nH]c3ccccc32)CC1,2.044112311
|
| 51 |
+
Clc1ccc(NCc2ccoc2)nn1,0.675686709
|
| 52 |
+
CCOCC(=O)N1CCC2(CCc3ccccc3O2)CC1,1.011908613
|
| 53 |
+
CS(=O)(=O)N1CCN(Cc2cc3c(cc2O)OCO3)CC1,1.456684804
|
| 54 |
+
CCCc1cc(O)nc(SCC(=O)N2CCN(C)CC2)n1,0.675686709
|
| 55 |
+
O=C1CC[C@H](O)[C@@H](c2cccc(Cl)c2)N1Cc1ccccc1,1.038620162
|
| 56 |
+
COc1cc2c(cc1OC)[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2,1.761950379
|
| 57 |
+
Cn1cnnc1-c1cccc(NS(=O)(=O)c2cc3c(cc2Cl)OCCO3)c1,1.203576775
|
| 58 |
+
CCOC(=O)CNC(=O)c1ccc(O)cc1O,1.535686454
|
| 59 |
+
Cc1ccc(CN2CC[C@H](c3nnc(-c4ccccc4F)o3)C2)o1,1.442401369
|
| 60 |
+
Cc1cc(OCc2ncc(C(C)(C)C)o2)nn1C,1.444638031
|
| 61 |
+
COc1ccc(Cc2nnn[nH]2)cc1F,0.675686709
|
| 62 |
+
COc1ccc(C2(NCc3ccc(N4CCCC4=O)cc3)CC2)cc1,1.125708926
|
| 63 |
+
Cc1[nH]nc(CCC(=O)NCCCOC2CCCC2)c1C,1.526804344
|
| 64 |
+
Cc1noc(C)c1COc1ccc2ncccc2c1,1.938479696
|
| 65 |
+
CC(=O)N1CCCC(C(=O)N2CCc3c(cccc3C(C)C)C2)C1,1.662918302
|
| 66 |
+
CC(=O)NCCOc1ccc2ccccc2n1,1.109274738
|
| 67 |
+
CN1C(=O)CCc2cc(NC(=O)C(C)(C)c3ccccc3F)ccc21,1.466897264
|
| 68 |
+
CCCOc1c2c(nc3cc(C4CCOCC4)nn13)CCC2,0.675686709
|
| 69 |
+
CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1,0.880813592
|
| 70 |
+
CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1,1.749094446
|
| 71 |
+
Cc1cccc(C(=O)N(C)CCc2cnccn2)c1,1.112873002
|
| 72 |
+
Cc1sc2nc(CN3CCCC3)nc(N)c2c1C,0.675686709
|
| 73 |
+
N#Cc1cccc(CN2CCOC[C@H](O)C2)c1,0.897791982
|
| 74 |
+
Cc1nn(C)cc1CNc1nc(-c2cnccn2)nc2sc3c(c12)CCCC3,2.436401205
|
| 75 |
+
N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(Cc4ccc(F)cc4)C2)C3)c1,2.338143609
|
| 76 |
+
CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1,1.66225716
|
| 77 |
+
Cc1cc(Nc2ccccn2)cc(C2CCCN(CC(=O)Nc3ncc(C)s3)C2)n1,1.775464809
|
| 78 |
+
COc1ccc(-c2nn(C)c3ccccc23)c(OC)c1OC,1.97966672
|
| 79 |
+
O=c1c2c(C(F)(F)F)cccc2ncn1CCc1ncc[nH]1,1.02881517
|
| 80 |
+
Cc1cc(C(=O)NCC2CCN(c3ccc4ccccc4n3)CC2)cnc1C,1.764213506
|
| 81 |
+
Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12,0.675686709
|
| 82 |
+
O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1F,2.171023996
|
| 83 |
+
Cc1noc([C@@H]2C[C@H](NC(=O)c3ccc(F)cc3)CN2C)n1,0.837714668
|
| 84 |
+
Cc1nc(O)c(Cl)c(N(C)CC2CCN(C)CC2)n1,0.675686709
|
| 85 |
+
Cc1c(C(=O)NCCc2cc3nc(-c4ccco4)ccn3n2)cnn1C,1.46169357
|
| 86 |
+
CCONC(=O)Cc1coc2c(C)c(C)ccc12,1.952898946
|
| 87 |
+
CC(C)CN(Cc1cnn(C)c1)C(=O)c1cccc(-c2cnccn2)c1,2.651701439
|
| 88 |
+
O=c1n(Cc2ccccn2)nc2n1-c1cc(Cl)ccc1C1=NCCN12,0.675686709
|
| 89 |
+
C#CCNC(=O)Cc1coc(-c2ccccc2)n1,1.430268606
|
| 90 |
+
O=C(Nc1cccc(N2CCNC2=O)c1)C1NCC12CCCC2,0.675686709
|
| 91 |
+
Cc1cccc(O[C@H]2CN(Cc3ccc(OCCCO)cc3)C[C@@H]2O)c1,1.851252232
|
| 92 |
+
Cn1cc(CCNC(=O)N2CCc3sccc3C2)cn1,1.177334456
|
| 93 |
+
Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O,1.05709529
|
| 94 |
+
Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,0.675686709
|
| 95 |
+
CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O,0.675686709
|
| 96 |
+
Cc1noc(-c2ccc(NC(=O)Cc3ccccc3)cc2)n1,0.893095666
|
| 97 |
+
Cc1occc1C(=O)NCC(=O)Nc1nc2cc(Cl)ccc2n1C,0.977449227
|
| 98 |
+
c1ccc(-n2cc(CNc3ncccn3)cn2)cc1,1.48814161
|
| 99 |
+
O=C1CCC(=O)N1CCN1CCCCc2ccccc21,2.08705699
|
| 100 |
+
Cc1cccc(Oc2cc(CN)ccn2)c1C,0.675686709
|
| 101 |
+
Cc1cc(N(C)Cc2ccc(N)nc2)nc(-c2ccncc2)n1,1.645746395
|
| 102 |
+
CC(C)C(=O)N1CCC(Nc2ncnc3ccsc23)CC1,0.675686709
|
| 103 |
+
CN1[C@@H]2CC[C@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2,0.993700695
|
| 104 |
+
Cc1ccccc1-n1cc[nH]c(=O)c1=O,0.706973676
|
| 105 |
+
Cc1c(C(=O)Nc2cnccn2)cccc1-c1ccccn1,0.675686709
|
| 106 |
+
COc1ccc(Cl)cc1NC(=O)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1,2.656293734
|
| 107 |
+
NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1,1.167919843
|
| 108 |
+
O=C(NCc1cccc2c1OCCCO2)c1cscn1,0.884625463
|
| 109 |
+
CON(C)C(=O)c1cc(C)ccc1NS(C)(=O)=O,0.675686709
|
| 110 |
+
CCCn1ccnc1CNc1nc2c(s1)c(C)nn2C,0.829239428
|
| 111 |
+
C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1,1.4925369
|
| 112 |
+
N#Cc1ccc2nc([C@H]3CCN(C4CCC4)C3)[nH]c2c1,0.860697274
|
| 113 |
+
CN(Cc1cccc(Cl)c1Cl)Cc1cc(=O)n(C)c(=O)n1C,2.280539674
|
| 114 |
+
CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1,1.397348966
|
| 115 |
+
CCNC(=O)c1ccc(CS(C)(=O)=O)cc1,0.675686709
|
| 116 |
+
CCN(CC(N)=O)CC(=O)N1c2ccccc2CCc2ccccc21,1.611925012
|
| 117 |
+
CCN1CCc2ncnc(N(C)Cc3ccc4c(c3)OCCO4)c2C1,2.057434063
|
| 118 |
+
COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC,2.122406886
|
| 119 |
+
CC(=O)NCCCOc1ccc(CN2C[C@H](Oc3cccc(C)c3)[C@@H](O)C2)cc1,1.083395108
|
| 120 |
+
NCc1ccc(Oc2ccccc2)nc1,1.315697514
|
| 121 |
+
CN(CCc1ccccn1)c1cnc2ccccc2n1,1.936086275
|
| 122 |
+
Cc1cc(Oc2ncccn2)ccc1NC(=O)c1c(C)oc(C)c1C,0.675686709
|
| 123 |
+
O=C(NC1=NS(=O)(=O)c2ccccc21)c1cc(-c2ccc(F)cc2)no1,1.955577119
|
| 124 |
+
O=C(O)c1cc(/C=C/c2csnn2)nc2ccccc12,0.675686709
|
| 125 |
+
Cc1nc(N2CCOc3ccccc3C2)c2cnn(C)c2n1,1.797038905
|
| 126 |
+
CCSCc1nc(N)c2ccccc2n1,1.481471294
|
| 127 |
+
COCC(=O)Nc1ccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)cc1,1.515582451
|
| 128 |
+
Nc1ccccc1-c1nc(C2CCCCCC2)no1,1.678336247
|
| 129 |
+
CC(C)c1c(-c2ccccc2)[n+]([O-])c2c([n+]1[O-])CCC2,0.675686709
|
| 130 |
+
O=C(NCc1nnc2n1-c1ccccc1CC2)c1ccc2ccccc2c1,1.456487497
|
| 131 |
+
O=c1cc2c(n[nH]1)-c1cnc(N3CCCCC3)nc1CC2,0.68690427
|
| 132 |
+
O=C(C1CC1)N1CCCC(C(=O)N2CCc3ccccc3C2Cc2ccccc2)C1,2.808403425
|
| 133 |
+
Cc1nc(O)cc(C2CCN(c3cnccn3)CC2)n1,0.675686709
|
| 134 |
+
N#Cc1cccc(CNCc2ccccn2)c1,0.675686709
|
| 135 |
+
COc1ccc(-c2nc(C3CCN(C(=O)c4sc(C)nc4C)CC3)[nH]c2C(N)=O)cc1,0.675686709
|
| 136 |
+
O=S(=O)(c1cn[nH]c1)N1CCCC(c2cccc(-c3cccc(Cl)c3)n2)C1,1.721192109
|
| 137 |
+
CCOc1cc(CN2CCc3c(N)nc(N4CCCC4)nc3C2)ccc1OC,1.424669336
|
| 138 |
+
Cc1oc(C)c(C(=O)Nc2ccn(C)n2)c1C,1.877521077
|
| 139 |
+
Cc1cc(C(=O)NC2CCN(C(=O)c3cc(C)sc3C)CC2)no1,0.990027899
|
| 140 |
+
Clc1ccc2c(Oc3cccnc3)ncnc2c1,1.222404291
|
| 141 |
+
O=C(Cc1csc(-c2ccccn2)n1)NC1CCCCCC1,1.939499285
|
| 142 |
+
Cc1cc(C)c(S(=O)(=O)Nc2ccccc2)c(C)c1,2.136016249
|
| 143 |
+
Cc1cc(C)n2nc(C)c(C(=O)NCC3CC3)c2n1,1.669707291
|
| 144 |
+
CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1ccc(Br)cc1,1.775384687
|
| 145 |
+
O=C(Cc1ccc2c(c1)CCC2)Nc1nc2ccccc2o1,2.052963129
|
| 146 |
+
Cc1nc(Nc2nccs2)cc(C2CN(c3ncccn3)C2)n1,1.481858091
|
| 147 |
+
CN(Cc1cccc(C#N)c1)Cc1ccccc1C#N,2.451204429
|
| 148 |
+
OCc1ccc(Cn2cc(-c3cc(F)ccc3-n3cccn3)nn2)cc1,1.19044376
|
| 149 |
+
Nc1ccc(Oc2ccccc2F)nc1,0.675686709
|
| 150 |
+
Cc1noc(C(C)C)c1C(=O)Nc1ccccn1,1.453914321
|
| 151 |
+
COc1ccc(CCC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1,1.211093831
|
| 152 |
+
CCOc1cc(N2CCOC3(CCCC3)C2)ncn1,1.572999317
|
| 153 |
+
COc1cc2nc(N)sc2cc1OC,0.675686709
|
| 154 |
+
Nc1nnc(SCCSC2CCCCC2)n1C1CC1,1.685410295
|
| 155 |
+
[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC,0.675686709
|
| 156 |
+
O=C(Nc1ccc2sccc2c1)N1CCCN(C(=O)Oc2ccccc2)CC1,1.893900404
|
| 157 |
+
CC(C)c1nc(S(=O)(=O)N2CC3(CC3)c3ccccc32)c[nH]1,2.897040673
|
| 158 |
+
Nc1nc(-c2ccccc2)nc2nc(C3CCCN(CC(=O)N4CCCC4)C3)ccc12,0.764250875
|
| 159 |
+
COc1ccc(CN2CCN(c3cc(C)nc(N)n3)CC2)cc1OC,0.675686709
|
| 160 |
+
Cc1nc2ccccc2c(C(=O)O)c1C,0.675686709
|
| 161 |
+
C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,2.219660482
|
| 162 |
+
CCNC1=N[C@@H]2[C@@H](O)[C@@H](O)[C@H](CO)O[C@@H]2S1,0.675686709
|
| 163 |
+
CNC(=O)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1,0.675686709
|
| 164 |
+
Cc1nc2cc(-c3nccn3C)nn2c(NCc2cccnc2)c1C,1.167524092
|
| 165 |
+
Cc1ccnc2[nH]c(CSCc3ccccc3)nc12,1.926254961
|
| 166 |
+
CCCN(C(=O)c1ccccc1N)C(C)C,0.675686709
|
| 167 |
+
CCOc1ccc(-c2csc(N)n2)cc1,2.008761938
|
| 168 |
+
Cc1nc(C)c(C)c(NCc2cc(-c3ccc(F)cc3)no2)n1,1.306875174
|
| 169 |
+
CC(C)(C)c1ccc(C2=NC3(CCNCC3)NC2=O)cc1,0.814247596
|
| 170 |
+
Cc1ncc(-c2ccc(C)c(S(=O)(=O)NCc3cnn(C)c3C)c2)o1,2.247226718
|
| 171 |
+
CC(C)c1nc(/C=C/c2cnn(C)c2)ncc1C(=O)O,0.675686709
|
| 172 |
+
Cc1nc(C)c(CNc2ncnn2C)s1,0.675686709
|
| 173 |
+
O=C(Nc1cncc(Cl)c1Cl)c1cccc(-n2cccn2)n1,1.995424577
|
| 174 |
+
Cc1ccc(C)c(-n2c(S)nnc2-c2ccc(O)cc2)c1,0.740204736
|
| 175 |
+
CCOc1ccccc1C(=O)N1CCC(c2nc(-c3ccc(OC)cc3)c(C(N)=O)[nH]2)CC1,2.017467417
|
| 176 |
+
CC(=O)c1ccc2c(c1)CCN(CCC1OCCO1)CC2,0.919025765
|
| 177 |
+
CCC(=O)N1CCCc2cc(C(O)CN3CCN(c4ccc(OC)cc4)CC3)ccc21,2.223900713
|
| 178 |
+
COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1,1.646945139
|
| 179 |
+
CN(C)c1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12,2.216862327
|
| 180 |
+
C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2ncccc2-c2ccccc21,0.675686709
|
| 181 |
+
Cc1nccn1CCNC(=O)C(C)(C)C,0.675686709
|
| 182 |
+
COc1ccccc1CNc1cn[nH]c(=O)c1Cl,0.675686709
|
| 183 |
+
O=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCc2ccccc2C1,2.380354173
|
| 184 |
+
c1ccc(-n2cnc3cc(NCc4ccccn4)ccc32)cc1,1.355029856
|
| 185 |
+
O=C(COc1ccc2ccc(=O)oc2c1)Nc1cccc(COCc2ccco2)c1,1.889144768
|
| 186 |
+
Cn1nccc1CC1CCN(C2CCCC2)CC1,0.675686709
|
| 187 |
+
O=C(NCCN1CCC(O)(c2cccc(F)c2)CC1)c1cccc(F)c1,0.95927995
|
| 188 |
+
c1nn(C2CCOCC2)cc1Nc1ncc2nnn(-c3ccc4cn[nH]c4c3)c2n1,1.985754205
|
| 189 |
+
CC(=O)N1CCC(CNc2nccc3cccnc23)CC1,0.675686709
|
| 190 |
+
COC(=O)c1ccc(NC(=O)N(C)Cc2ccccc2CN2CCCC2)cc1,1.25947442
|
| 191 |
+
O=c1c2cccnc2ncn1[C@H]1CCN(Cc2ccccc2)C1,0.675686709
|
| 192 |
+
NC(=O)CN1CCC(COc2ccccc2C(F)(F)F)CC1,1.110252917
|
| 193 |
+
CC(C)c1nnc(NCc2cc(F)cc(F)c2)o1,0.675686709
|
| 194 |
+
O=c1[nH]c2ccccc2n1C1CCN(Cc2nc(-c3ccsc3)no2)CC1,1.212400703
|
| 195 |
+
CCc1cc2c(N(C)CCO)ncnc2s1,1.866860112
|
| 196 |
+
O=C(Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1)c1ccco1,0.908699432
|
| 197 |
+
Cc1nc(NCC(C)(C)c2ccccc2)n(C)n1,1.030721129
|
| 198 |
+
CC(C)C[C@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@@H](O)C(=O)NO,1.742921423
|
| 199 |
+
O=C(Nc1ccc2c(c1)OCCCO2)c1cnn(Cc2ccccc2)c1,0.781611782
|
| 200 |
+
Cc1ccc(CNC(=O)CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1,1.616559529
|
| 201 |
+
CN(Cc1ccncc1)Cc1cc2ccccc2nc1O,1.187577119
|
| 202 |
+
NCCn1cc(NC(=O)c2ccccc2)cn1,0.675686709
|
| 203 |
+
CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1,0.894224095
|
| 204 |
+
CN(CCC1CCCCC1)C(=O)c1ccon1,1.606424362
|
| 205 |
+
NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O,1.612222088
|
| 206 |
+
CCCN(CC)c1ccc(C(=O)N2CCCN(C(C)=O)CC2)cc1,1.40940895
|
| 207 |
+
Cc1csc(N(C(=O)c2cc3c(C)nn(C)c3s2)C2CC2)n1,2.081761239
|
| 208 |
+
CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,1.581926914
|
| 209 |
+
CCONC(=O)c1cncn1-c1ccc(F)cc1,0.675686709
|
| 210 |
+
c1cnc(NCc2cccc(-c3cccnc3)c2)nc1,1.292056605
|
| 211 |
+
CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1,1.991761966
|
| 212 |
+
O=C(CN1CCSC1=O)Nc1ccccc1F,0.675686709
|
| 213 |
+
COc1ccc2nc(C)c(C(=O)Nc3ccccc3N3CCCC3)cc2c1,2.258905342
|
| 214 |
+
CC(=O)N1CCN(Cc2nc(O)cc(C(F)(F)F)n2)C(C)(C)C1,0.675686709
|
| 215 |
+
Cc1nc(C(C)C)sc1C(=O)Nc1nc(C(C)(C)C)cs1,1.444481995
|
| 216 |
+
O=C(NCCN1C(=O)CSC1=O)c1cc(Cl)c2c(c1)OCO2,1.114210528
|
| 217 |
+
O=C(Nc1ccc2c(c1)N(CC(F)F)C(=O)CS2)C1CC=CC1,1.721060047
|
| 218 |
+
CCOC(=O)N1CCC(Nc2nc3ccccc3s2)CC1,0.914660431
|
| 219 |
+
COc1ccc(-c2cc(C(C)(C)C)nc(-c3ncccn3)n2)cc1,1.334534169
|
| 220 |
+
CN1C(=O)[C@H](Cc2ccccc2)N[C@@H]1C(C)(C)C,1.731274412
|
| 221 |
+
Cc1nn(C)c2ncc(CNc3ccon3)cc12,0.675686709
|
| 222 |
+
FC(F)(F)c1nccc(NCCSc2nc3ccccc3o2)n1,2.408097439
|
| 223 |
+
Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1,0.675686709
|
| 224 |
+
COc1cc(-c2cnc(NC3CC3)nc2-c2cccs2)nc(OC)n1,1.539740839
|
| 225 |
+
O=C1CCCC[C@@H]2[C@H](C[C@@H](Cc3ccccc3F)N2C(=O)c2cccc3ncccc23)N1,1.804466564
|
| 226 |
+
CN1CCC(Cc2cccc(-c3nccs3)n2)C1,1.633205779
|
| 227 |
+
Cc1cc2nc(CCC(=O)N3CCc4n[nH]cc4C3)[nH]c2cc1C,1.240923479
|
| 228 |
+
O=C(c1cccc2ccccc12)N1CCCC(C(=O)N2CCc3ccccc3C2)C1,2.842470693
|
| 229 |
+
COc1cc(OC)c2c(=O)cc(CCC(=O)O)oc2c1,0.675686709
|
| 230 |
+
CC(=O)c1ccc(OCCCCN2CCCC2)cc1,0.675686709
|
| 231 |
+
CC(C)(C)C[C@@H]1COCc2nc(OCc3ccccn3)cc(=O)n21,0.849726444
|
| 232 |
+
COc1ccc(NC(=O)CN2CCC(c3cc(-c4cnc(N)nc4)cc(C)n3)CC2)cc1,1.196120893
|
| 233 |
+
CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C(C)(C)C1,1.625353614
|
| 234 |
+
CC1CCN(Cc2ccc(NC(=O)c3ccccn3)cc2)CC1,0.675686709
|
| 235 |
+
CCN(C/C=C/c1ccc(F)cc1)Cc1nc(COC)no1,1.413500935
|
| 236 |
+
Cc1csc(NC(=O)c2ccc(-c3ccncc3)cc2)n1,1.552510041
|
| 237 |
+
CN(CCC#N)Cc1cc(C#N)ccc1F,0.675686709
|
| 238 |
+
Cc1ccnc(N2CC(O)(c3ccc(F)cc3)C2)c1C#N,1.995959697
|
| 239 |
+
Cn1cc(C2CCN(CC(=O)N3CCc4sccc4C3)CC2)cn1,0.675686709
|
| 240 |
+
Cc1cc(C(=O)N(C)c2nc3ccccc3s2)cc(O)n1,0.675686709
|
| 241 |
+
O=c1cc(-c2cc(F)c(Cl)nc2Cl)[nH]c2c(-c3ccccc3)c(C(F)(F)F)nn12,0.675686709
|
| 242 |
+
OCC1CCCCN1Cc1ccc(-c2ccccc2)cc1,1.314330783
|
| 243 |
+
CCc1nc(NC(=O)c2ccccc2F)sc1C,1.414455226
|
| 244 |
+
CCCc1ncncc1C(=O)NCc1nncn1CCC,0.675686709
|
| 245 |
+
O=C(NCC#CCN1CCc2ccccc2C1)NCc1ccc(F)cc1,1.901223946
|
| 246 |
+
COCC(C)(C)C(=O)N1CCCC2(CCNCC2)CC1,0.675686709
|
| 247 |
+
OC[C@@H](c1ccccc1)n1cc(CCc2ccccc2)nn1,1.392028293
|
| 248 |
+
COCC1(CNS(=O)(=O)c2ccc3[nH]cnc3c2)CCC1,1.21031852
|
| 249 |
+
Cn1ccc(CN2CCC(c3cnccn3)CC2)n1,0.675686709
|
| 250 |
+
COc1ccc2c(c1)C=C(CN1CCC(c3cc(-c4ccc(N)nc4)cc(C)n3)CC1)CO2,1.637939802
|
| 251 |
+
O=C(CN1CCOC(c2ccc(F)cc2)C1)Nc1ccccc1OC(F)F,1.971210885
|
| 252 |
+
CCOC1CCN(c2ccnc(C(=O)NCc3ccccc3)c2)CC1,1.261405627
|
| 253 |
+
Cc1ccc(-c2ccnc(N3C[C@@H](C)NC[C@@H]3C)n2)c(C)n1,0.675686709
|
| 254 |
+
c1ccc(Cc2cccc3cc4c(nc23)OCCNC4)cc1,1.389041983
|
| 255 |
+
CN1CCCN(c2nc(C(F)(F)F)nc3cc4c(cc23)OCO4)CC1,1.347661709
|
| 256 |
+
COc1ccccc1C(=O)/C=C/c1ccccc1C(F)(F)F,2.507164767
|
| 257 |
+
CCCn1cc(CNc2ncccn2)cn1,0.675686709
|
| 258 |
+
Cc1oc(C)c(C(=O)N2CCNC(=O)C2)c1Br,0.675686709
|
| 259 |
+
CN(C(=O)[C@@H](N)Cc1ccccc1)c1ccccc1,0.675686709
|
| 260 |
+
CC(=O)Nc1ccc(S(=O)(=O)NC2=NCN(Cc3ccccc3)CN2)cc1,0.675686709
|
| 261 |
+
CC(C)c1nnc(CN2CCN(c3ccccc3Cl)CC2)o1,1.958988892
|
| 262 |
+
Cc1cc(Cl)n(-c2ccc(C#N)cc2)n1,2.020547724
|
| 263 |
+
O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1,1.989605531
|
| 264 |
+
CC1(C)CC(CC(=O)NCCn2ccnn2)CC(C)(C)N1,0.675686709
|
| 265 |
+
Cc1cccc(OCC(=O)Nc2ccn(C)n2)c1,1.3238294
|
| 266 |
+
Cc1cccc(C)c1OCC(=O)N(C)C1(C#N)CCC1,1.122576275
|
| 267 |
+
Cc1cc(NCc2ccnc(N3CCCC3)c2)c2ccccc2n1,1.375864714
|
| 268 |
+
O=C(O)c1cnn(-c2ccncc2)c1C(F)F,0.675686709
|
| 269 |
+
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,1.404337585
|
| 270 |
+
CN1CCC(O)(CNC(=O)C2CCCCCC2)CC1,0.675686709
|
| 271 |
+
Cc1ccc(F)cc1NC(=O)c1cnc2onc(C(C)C)c2c1,1.467474911
|
| 272 |
+
C[C@H]1CN2C[C@H](O)C[C@@H]2CN1Cc1cccc2ccccc12,1.38309693
|
| 273 |
+
Cn1cc(C(=O)N2CCC(CC(=O)O)CC2)cn1,0.675686709
|
| 274 |
+
c1ccc2c(N3CCn4c(nnc4C4CC4)C3)ncnc2c1,0.675686709
|
| 275 |
+
Oc1cc(F)ccc1-c1nc(-c2ccncc2)no1,1.632771005
|
| 276 |
+
COC(=O)N1CCCN(C(=O)C(=O)Nc2cccc(C(C)C)c2)CC1,1.82087111
|
| 277 |
+
Cc1cc(F)ccc1-c1nc(CCn2c(C)nc3ccccc32)no1,2.600096893
|
| 278 |
+
CCOC(=O)c1cc2ccccc2n1CC(=O)c1ccc(F)cc1,2.878301145
|
| 279 |
+
CCCOc1ccccc1C(=O)N1CC(Oc2cccc(OC)c2)C1,1.967707064
|
| 280 |
+
COC(C)(C)CCNC(=O)CC1CC(C)(C)NC(C)(C)C1,0.675686709
|
| 281 |
+
CS(=O)(=O)N1CCC(Nc2ccc3ccc(F)cc3n2)CC1,0.771146349
|
| 282 |
+
CC1Cc2ccccc2N1C(=O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.787757932
|
| 283 |
+
COC(=O)N[C@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1,1.168644777
|
| 284 |
+
CCS(=O)(=O)Cc1ccn(-c2cccc(F)c2)n1,0.675686709
|
| 285 |
+
Cc1ccc(-c2nc(NCc3ccco3)ncc2-c2cc(C)no2)cn1,1.942241269
|
| 286 |
+
CN(CCCC1CCCC1)Cc1cc(=O)[nH]c(=O)[nH]1,0.878808932
|
| 287 |
+
Cc1cc(-n2nc(C)cc2N)nc(C)n1,1.770380657
|
| 288 |
+
NC[C@@](O)(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1,0.675686709
|
| 289 |
+
Cc1cc(F)ccc1C1C(=O)NCCN1C(=O)c1ccc2nccn2c1,0.777789187
|
| 290 |
+
Nc1nc2ccccc2n1CCCc1ccccc1,1.12577395
|
| 291 |
+
COCc1nn(CCCN2CCCCC2)c(=O)o1,0.675686709
|
| 292 |
+
Cc1cc(Cn2cnc(C#N)c2C#N)c2ccccc2n1,0.675686709
|
| 293 |
+
NC1(c2nc(-c3ccsc3)no2)CCCCC1,0.675686709
|
| 294 |
+
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,1.202869588
|
| 295 |
+
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2,1.151001908
|
| 296 |
+
COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)Cc2cccs2)c1C,1.733526273
|
| 297 |
+
CNc1ccc(/C=C/c2ccc(OCCOCCOCCF)nc2)cc1,2.402383484
|
| 298 |
+
COCCc1noc(CN2CC(c3ccccc3)(c3ccccc3)CCC2=O)n1,2.325244658
|
| 299 |
+
Cc1nc(NC2(c3cccc(Cl)c3)CC2)c2c(C)noc2n1,0.964306782
|
| 300 |
+
COc1ccc(CN2CCc3nc(-c4cccnc4)nc(O)c3C2)c(C)c1C,1.283007076
|
| 301 |
+
CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C(C)(C)O)cc2n1,0.996380313
|
| 302 |
+
COc1cccc(OCCCn2cncc2-c2cc3c(cc2OC)OCCCO3)c1,1.22172713
|
| 303 |
+
Fc1cccc(Cl)c1CNCCc1c[nH]c2ccccc12,2.474006353
|
| 304 |
+
CNC(=O)c1cn(C)nc1CC1CCN(Cc2cnc(-c3ccc(OC)cc3)nc2)CC1,0.675686709
|
| 305 |
+
COc1ccccc1-n1ncc2c(=O)[nH]c(SC(C)c3ccccc3)nc21,2.350095969
|
| 306 |
+
CCNC(=O)c1cc(N2CCC(N3CCCC3=O)CC2)ccn1,0.675686709
|
| 307 |
+
O=c1c2oc3ccccc3c2ncn1Cc1ccc(F)c(F)c1,1.909775261
|
| 308 |
+
C[C@H](c1nc(=O)c2cnn(C3CCOCC3)c2[nH]1)N1CC(Oc2ccccc2)C1,1.438194141
|
| 309 |
+
CC(C)c1nccn1Cc1nc2ccccc2[nH]1,0.675686709
|
| 310 |
+
Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1,2.708153952
|
| 311 |
+
CN(C)C(C)(C)CNc1ncnc2ccccc12,0.675686709
|
| 312 |
+
CN(C)c1cc(CNC(=O)C2CCOCC2)ccn1,0.675686709
|
| 313 |
+
CC1(C)[C@@H]2C[C@H]1[C@@]1(O)[C@@H](C2)Oc2c(ccc(O)c2C(=O)NCCc2ccccn2)[C@@H]1O,2.744454933
|
| 314 |
+
Cc1c(C(=O)Nc2ccc(N3CCC(N4CCOCC4)CC3)c(C#N)c2)cnn1-c1ccc(Cl)cc1,1.906663602
|
| 315 |
+
Cc1c(Cl)ccc2cc3n(c12)[C@@H](C)CNC3=O,1.034949147
|
| 316 |
+
Cc1cc(C(=O)Nc2nnc3n2CCCC3)n(C)n1,0.675686709
|
| 317 |
+
O=C(c1cc(F)ccc1O)N1CCN(C2CCOCC2)CC1,0.675686709
|
| 318 |
+
CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,1.206556044
|
| 319 |
+
OCCN1CCN(c2ccnc3ccc(Br)cc23)CC1,1.098297536
|
| 320 |
+
Cc1cc(Nc2nnc(C)s2)cc(C2CN(C(=O)Cc3csc(C)n3)CCO2)n1,1.270795253
|
| 321 |
+
CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCOCC1,0.675686709
|
| 322 |
+
CCOc1ccccc1CNCCc1c[nH]c2ccccc12,2.104196802
|
| 323 |
+
CN(C(=O)CSC(C)(C)C)c1ccccc1C#N,1.674833595
|
| 324 |
+
Cc1cc(C(F)(F)F)nc(CCNC(=O)N(C)Cc2ccncc2C)n1,2.296162609
|
| 325 |
+
O=C1CCCN1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1,0.675686709
|
| 326 |
+
CN(C)C(=O)CCNc1ccnc2ccc(Cl)cc12,0.816638945
|
| 327 |
+
Oc1cncc(/C=C/c2nc(-c3ccncc3)no2)c1,1.502481745
|
| 328 |
+
CN1CCN(C(=O)c2ccc3cc(CCNc4ncnc5ccc(C#N)cc45)ccc3c2)CC1,1.912965621
|
| 329 |
+
Nc1cnc(Cc2ccc(F)cc2)nc1,0.675686709
|
| 330 |
+
CC(C)c1nc(NCc2cccnc2)n(C)n1,0.675686709
|
| 331 |
+
CC(C)(C)c1ccc(CN2CCC(C(N)=O)CC2)cc1,0.675686709
|
| 332 |
+
CC(C)(C)n1ncc(OCc2ccc(OCCOCCO)nc2)c(Cl)c1=O,0.913336926
|
| 333 |
+
Cc1ccccc1CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCCC3)n1,2.754670155
|
| 334 |
+
O=C(Nc1nc2ccccc2[nH]1)C1CCCCC1,1.190135521
|
| 335 |
+
Cn1cc(CCNC(=O)N2CCCc3c(F)cccc32)cn1,1.400555257
|
| 336 |
+
CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(-n2ccnc2)nc1,0.675686709
|
| 337 |
+
CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2CC(=O)NCc1ccccc1F,2.527626035
|
| 338 |
+
CN1CCN(Cc2noc(Cc3ccccc3)n2)c2ccccc21,2.53226377
|
| 339 |
+
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1,2.426972962
|
| 340 |
+
CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccccc2Cl)C1,2.649622021
|
| 341 |
+
O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1,0.675686709
|
| 342 |
+
Cc1cccn(Cc2ccccc2F)c1=O,0.675686709
|
| 343 |
+
NC1CCCC(C(=O)Nc2ccc3[nH]ncc3c2)C1,1.104862518
|
| 344 |
+
Fc1c(CN2CCC(c3nnc4ccccn34)CC2)cccc1OC1CC1,1.176756667
|
| 345 |
+
COCCN1CCOc2nc3c(C)cccc3cc2C1,1.168556407
|
| 346 |
+
Cc1cccc(OCCn2c(N)nc3ccccc32)c1,0.693287157
|
| 347 |
+
CCc1nnc(Nc2cc(C)nc(C3CN(C(=O)C(C)C)CCO3)c2)s1,1.137607271
|
| 348 |
+
O=C(CCCOc1ccccc1)N1CCCC1,1.018284308
|
| 349 |
+
Cc1nnc(N2CC[C@H](O)C2)c(C#N)c1C,0.675686709
|
| 350 |
+
Cc1cc(N(C)C)nc(-n2cnc(C#N)n2)n1,1.526261718
|
| 351 |
+
O=C(Cc1ccc(Cl)c(Cl)c1)N1CC(n2ccnn2)C1,0.675686709
|
| 352 |
+
Cc1ccc(CN(C)c2ncnc3c2cnn3C)o1,1.283052343
|
| 353 |
+
CC(=O)N1CCN(CCNC(=O)N2CCc3sccc3C2)CC1,1.005952287
|
| 354 |
+
c1nc(NC2CCN(C3CC3)CC2)c2sccc2n1,1.24089854
|
| 355 |
+
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCOCC3)C2)cc1,0.675686709
|
| 356 |
+
COc1c(C)cccc1CN1CCC(O)(c2ccc(F)cc2)CC1,1.444481995
|
| 357 |
+
Cc1nc2ncc3c(n2n1)CC(C)(C)CC3=O,0.675686709
|
| 358 |
+
O=C(NC1CCCCC1)C1=CCN(C(=O)C2CC2)C1,0.675686709
|
| 359 |
+
COc1ccc(=O)n(Cc2noc3c2CCCC3)n1,1.055836851
|
| 360 |
+
N#Cc1ccc(C(=O)Nn2cnnc2)cc1,0.675686709
|
| 361 |
+
CCN(CCO)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1,0.675686709
|
| 362 |
+
CC(C)COc1ccc(C(C)(C)NCc2nnc(C3CCC3)o2)cc1,2.102111124
|
| 363 |
+
CN(Cc1ccc2c(c1)OCO2)Cc1ccccc1C#N,1.943261973
|
| 364 |
+
COc1ccc(F)cc1-c1ccc(-c2nnco2)cc1,1.377470174
|
| 365 |
+
CC1CCN(C(=O)c2n[nH]c3ccccc23)CC1,1.329682569
|
| 366 |
+
CC(C)(C)c1nnnn1CC(=O)NC12CC3CC(CC(C3)C1)C2,1.75869242
|
| 367 |
+
Cn1cc(NC(=O)c2cn(Cc3ccccc3)nn2)cn1,0.675686709
|
| 368 |
+
O=C(NC1CCCCCC1)c1ccc(CSc2nc3ccccc3[nH]2)cc1,2.20751319
|
| 369 |
+
C#CCNC(=O)CCc1c(C)nn(C)c1C,0.675686709
|
| 370 |
+
O=C(Nc1ccc(COC2CCCC2)cc1)N1CCC(CO)CC1,0.675686709
|
| 371 |
+
CN1CCc2nc(NC(=O)c3ccc(Cl)s3)sc2C1,1.301160264
|
| 372 |
+
O=C(C1CC1c1ccc(F)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.168114287
|
| 373 |
+
CN(C)CCN(Cc1ccccc1)C(=O)CCC(=O)Nc1ncc(-c2ccccc2)n1C,1.964019075
|
| 374 |
+
Cc1ccccc1NC(=O)CN1C(=O)CCC1=O,0.675686709
|
| 375 |
+
O=C(NCc1cccc(F)c1)c1[nH]nnc1-c1ccccc1,0.675686709
|
| 376 |
+
CCN(C(=O)c1cc(NC(C)=O)ccc1F)C1CCCC1,1.799271608
|
| 377 |
+
CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCNC[C@@H]3C[C@H]21,0.675686709
|
| 378 |
+
CN1CCN(C(=O)C2(NC(=O)c3cc(Cl)c4c(c3)OCO4)CCCC2)CC1,0.675686709
|
| 379 |
+
Cc1cc(C)nc(N2Cc3ccccc3C2=N)n1,1.391552567
|
| 380 |
+
Cc1ccc([C@@H]2N[C@@H](Cc3ccccc3)C(=O)N2C)o1,0.675686709
|
| 381 |
+
c1cnc(NCc2cccc3cnccc23)nc1,1.782028069
|
| 382 |
+
CN(C)C(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)C2CC=CCC2)CC1,2.998834093
|
| 383 |
+
Cc1ncsc1C(=O)N1C[C@@H]2CCCN(C(=O)c3scnc3C)[C@@H]2C1,0.675686709
|
| 384 |
+
CCC(Nc1cnn(C)c1)c1ccc2c(c1)OCCO2,1.058577849
|
| 385 |
+
Cc1nc(C)c2c(C)c(C(=O)N(C)Cc3ccc(C)o3)sc2n1,1.556037017
|
| 386 |
+
Cc1cccc(C)c1OCCn1nnnc1C,0.675686709
|
| 387 |
+
OCCC1(CNc2ncc(Br)cn2)CC1,0.936815231
|
| 388 |
+
CCCN1CCCN(C(=O)c2nc3ccccc3[nH]2)CC1,1.283640389
|
| 389 |
+
COC1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1,1.777847138
|
| 390 |
+
CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CS(=O)(=O)O,2.111810079
|
| 391 |
+
COc1cccc(F)c1NC(=O)N1CCC(N2CC=CC2)CC1,0.675686709
|
| 392 |
+
CCNC(=O)N1CCC(c2nc(-c3ccccc3)no2)CC1,0.675686709
|
| 393 |
+
CC1(C)Cc2cc(CN3CCC4(CC3)NC(=O)N(Cc3ccccc3)C4=O)ccc2O1,1.746712023
|
| 394 |
+
CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12,0.845903839
|
| 395 |
+
CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1,1.448226941
|
| 396 |
+
Cc1ccc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1,2.148473087
|
| 397 |
+
Cc1ccc(F)cc1CNc1cc(C(=O)N(C)C)ccn1,1.046104787
|
| 398 |
+
c1ccc2c(c1)CCN(Cc1nnc3n1CCC3)C2,0.675686709
|
| 399 |
+
O=C(Nc1ccncc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1,1.346685415
|
| 400 |
+
CN(C)c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cn1,0.960470778
|
| 401 |
+
Cc1cc(OCc2ccnc(Cl)c2)nnc1C,0.675686709
|
| 402 |
+
COc1ccc(Nc2nc(Cl)cc(Cl)n2)cc1,2.275092424
|
| 403 |
+
CCCc1cc(C)nc(O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C,2.08089333
|
| 404 |
+
CN(C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)CCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,2.104937561
|
| 405 |
+
COc1ccc2nc(C)nc(N3CC(CO)C3)c2c1,0.720985744
|
| 406 |
+
CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1,1.75665132
|
| 407 |
+
CS(=O)(=O)Nc1ccccc1-c1ccncc1,0.675686709
|
| 408 |
+
Cc1cc(C(=O)Nc2ncccc2C)c2ccccc2n1,1.137164145
|
| 409 |
+
O=C(Nc1nc2ccccc2[nH]1)c1ccncc1,0.675686709
|
| 410 |
+
Cc1cccc(-c2cccc(C(=O)NCCC3(O)CCCC3)c2)n1,1.334915948
|
| 411 |
+
Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,0.675686709
|
| 412 |
+
O=c1c2oc3ccccc3c2ncn1Cc1ccc(Cl)cc1,2.011049993
|
| 413 |
+
COc1ccc(OC)c(Cn2cnc3cn(C)nc3c2=O)c1,0.675686709
|
| 414 |
+
CC(=O)N1c2ccccc2C[C@H]1C(=O)O,0.675686709
|
| 415 |
+
CC(C)CCCNC(=O)c1[nH]ncc1Br,1.217957462
|
| 416 |
+
Cn1nccc1C(=O)C1CCN(C(=O)c2cc(C(C)(C)C)nn2C)CC1,0.675686709
|
| 417 |
+
COc1ccc(-c2nc3cc(C)ccc3cc2CN(C)Cc2nccn2C)cc1,2.470672106
|
| 418 |
+
O=C(c1ccc(F)cc1)N1CCN(CC(=O)N2CCCC2=O)CC1,0.675686709
|
| 419 |
+
O=C1NCCSc2c1sc1ccc(O)cc21,1.688642252
|
| 420 |
+
CN1CCN(C(=O)c2cc(Br)cnc2Cl)c2cnccc21,0.958611658
|
| 421 |
+
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc4ncccc34)C2)cc1,1.353570042
|
| 422 |
+
Cc1csc(N(C(=O)c2ccc(-n3cncn3)c(F)c2)C2CC2)n1,1.217483944
|
| 423 |
+
O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1,0.675686709
|
| 424 |
+
O=C(Cc1ccc(Cl)cc1)NCc1ccncc1,0.675686709
|
| 425 |
+
CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@H]1O,2.272465891
|
| 426 |
+
Cc1cncc(C2CCN(Cc3cnccn3)CC2)n1,0.675686709
|
| 427 |
+
COC(=O)c1cccc2c1CCCN2C(=O)c1ccccc1,2.892047273
|
| 428 |
+
CN(C(=O)c1cncc(F)c1)c1cccc2ncccc12,1.346450778
|
| 429 |
+
CCN1CCC(Nc2nc(C)cc(C)c2C#N)CC1,0.827821428
|
| 430 |
+
COC[C@@H](O)Cn1c(C)nc2ccccc21,0.675686709
|
| 431 |
+
COCCNc1ncnc2ccsc12,0.675686709
|
| 432 |
+
Cc1nnnn1CCN(C)c1ccccc1,0.944482672
|
| 433 |
+
Cc1cccc(-n2cnnc2CCCN2CCOCC2)c1,0.675686709
|
| 434 |
+
N#Cc1cc(F)c(C(=O)Nc2ccnc(NC(=O)[C@H]3C[C@H]3F)c2)c(Cl)c1,0.675686709
|
| 435 |
+
O=C(Nc1cnccc1-c1ccc(Cl)cc1)c1ccnc(NC(=O)C2CC2)c1,1.47950333
|
| 436 |
+
CCN1CCC(CCNc2ncc(C)c(N(C)C)n2)CC1,0.675686709
|
| 437 |
+
Cc1cccc(NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)c1C,1.732305283
|
| 438 |
+
CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC,0.675686709
|
| 439 |
+
c1ccc(C2(c3ccccc3)CCCN(Cc3nnc(C4CC4)o3)C2)cc1,2.390396318
|
| 440 |
+
CNCc1cc(N(C)C)nc(C2CCCN2C(=O)C2CCCC2)n1,0.675686709
|
| 441 |
+
CN(CCc1ccccn1)C(=O)Nc1nncs1,0.675686709
|
| 442 |
+
N#CCCCN1CCN(c2cc(C#N)ccn2)CC1,0.675686709
|
| 443 |
+
Cc1cnn(Cc2nc(Cn3cccn3)no2)c1,0.675686709
|
| 444 |
+
C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(C(=O)CO)C5)nc32)CC1,2.123531517
|
| 445 |
+
Cc1nccn1-c1ccc(F)cc1CNC(=O)C(C)C,0.92319219
|
| 446 |
+
CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1,0.880813592
|
| 447 |
+
CC(C)c1noc(CNC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)n1,0.866346423
|
| 448 |
+
CN(Cc1nc2c(s1)CCCC2)c1cnccn1,2.118420158
|
| 449 |
+
Cc1ncccc1NC(=O)OC(C)(C)C,0.675686709
|
| 450 |
+
O=c1oc2cccnc2n1Cc1ccccn1,0.675686709
|
| 451 |
+
Cc1nnc2ccc(NCCOC3CCCCCC3)nn12,1.698213674
|
| 452 |
+
Cn1nc(C2CC2)c2[nH]c(-c3cccc(CN4CCOCC4)c3)nc21,1.273834318
|
| 453 |
+
CN(Cc1ccc(N)nc1)c1nc(C(F)(F)F)cs1,0.675686709
|
| 454 |
+
CCn1cc(C2CCN(Cc3ccc(C#N)cc3)CC2)cn1,1.087000121
|
| 455 |
+
O=C(Nc1ccccn1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O,1.070222633
|
| 456 |
+
Cc1cc(Nc2ccc(F)cn2)cc(C2CCN(C(=O)Cn3nc(C)ccc3=O)C2)n1,1.295215124
|
| 457 |
+
Cc1noc(C2CCN(CC(N)=O)CC2)n1,0.999478534
|
| 458 |
+
Cc1ncsc1C(=O)N1CCCCC1c1nc(N)ncc1-c1cccc(C(F)(F)F)c1,2.572128951
|
| 459 |
+
O=C(N[C@H](CO)CC1CCCCC1)c1cccc(-c2cnccn2)c1,2.296781425
|
| 460 |
+
CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2,1.652604075
|
| 461 |
+
CCC(=O)Nc1ccc(F)c(NC(=O)N2CC=C(C)CC2)c1,0.963929422
|
| 462 |
+
CCOc1cc(N(C)CC2CCN(C)CC2)ncn1,1.303044784
|
| 463 |
+
CN(Cc1ccc(N)nc1)c1nc2cc(F)ccc2o1,0.675686709
|
| 464 |
+
c1ccc(CC2=NCCN2)cc1,0.675686709
|
| 465 |
+
Cc1ccc(C)c(OCCN(C)C(=O)c2ccc3c(c2)nnn3C)c1,1.774458569
|
| 466 |
+
CCONC(=O)c1cnn(-c2cccc(Cl)c2)c1,1.542613828
|
| 467 |
+
CC(=O)Nc1nc(-c2c(C)cc(C)cc2C)cs1,1.396948687
|
| 468 |
+
Cn1c(CNC(=O)Cc2ccccc2)nc2ccccc21,0.877486528
|
| 469 |
+
CCc1cnc(C)nc1-c1ccc(-c2ccn[nH]2)cc1,0.675686709
|
| 470 |
+
Cc1cc(N2CCN(CC3CCN(C(=O)CC(C)C)CC3)CC2)n[nH]1,0.865932668
|
| 471 |
+
COC(C)(C)C(=O)Nc1ccnc(C(C)(C)C)n1,1.036229544
|
| 472 |
+
Cc1ccc(-c2nc(CN3CCOCC3)n(Cc3ccc(F)cc3)n2)o1,1.992496079
|
| 473 |
+
O=C(CCn1ccc2ccccc21)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,2.429332313
|
| 474 |
+
O=C(CCc1ccc2c(c1)OCO2)Nc1nc2c(s1)CCC2,1.988487609
|
| 475 |
+
COc1cccc(C(=O)Nc2nccs2)c1,2.03616961
|
| 476 |
+
N#Cc1cc(F)ccc1Cn1ccnc1-c1ccccn1,1.312706146
|
| 477 |
+
CCOC(=O)c1cccnc1-c1cccc2ccnn12,0.675686709
|
| 478 |
+
COc1ccc2c(c1)CN(c1nc(C)cc(C)n1)CC2,2.110606543
|
| 479 |
+
O=C(c1ccc(F)c(F)c1)N1CCN(C(=O)c2nc(Cl)ccc2Cl)CC1,0.675686709
|
| 480 |
+
Cc1noc(NCc2ccc(F)cc2C)n1,0.675686709
|
| 481 |
+
CCOc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CCN(C(C)=O)CC2)cc1,1.337559088
|
| 482 |
+
Cc1cc(C(=O)N(C)CCCC2CCCC2)cc(C)n1,1.8057998
|
| 483 |
+
C#CCNC(=O)c1ccc2c(c1)OCO2,1.145755624
|
| 484 |
+
COc1cccc(CC(=O)N2CCOC(c3cc(Nc4nnc(C)s4)cc(C)n3)C2)c1,1.83653931
|
| 485 |
+
CNCCN1CCC(OCc2ccccc2)CC1,1.667537002
|
| 486 |
+
O=C(Nc1nccs1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccccc1,1.564879018
|
| 487 |
+
Cc1ccc2oc(C(=O)N3CC[C@H](O)[C@@H](N4CCOCC4)CC3)cc2c1,1.221231613
|
| 488 |
+
CN1CCN(c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)cc2)CC1,2.720869311
|
| 489 |
+
Cc1ccc(-c2cn(CC3CCN(Cc4c[nH]c(C)n4)CC3)nn2)cc1,0.675686709
|
| 490 |
+
CCOC(=O)c1ccc(N2CCSCC2)nc1,2.613674835
|
| 491 |
+
CCC1(O)CN(c2ncnc3c2c(Br)nn3C)C1,0.675686709
|
| 492 |
+
COc1cc2cc3c(nc2cc1OC)OCCN(C1CCCCC1)C3,1.520588327
|
| 493 |
+
CCN1CCC(CNC(=O)c2cc(C)nc3cc(F)ccc23)CC1,0.675686709
|
| 494 |
+
CN(C)Cc1ccnc(NC(=O)c2ccsc2)c1,0.82445127
|
| 495 |
+
Cc1cccnc1NC(=O)CCn1cnc2ccccc21,0.675686709
|
| 496 |
+
C[C@@H]1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl,0.675686709
|
| 497 |
+
O=C(COCc1nc2ccccc2s1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.8360328
|
| 498 |
+
Cc1cccc(-c2nc(CN(Cc3cnn(C)c3)C(C)C)c(C)o2)c1,1.796865615
|
| 499 |
+
COC(=O)[C@@H]1Cc2ncn(Cc3ccccc3)c2CN1C(C)=O,0.796851749
|
| 500 |
+
O=C1CCCN1c1ccc(NCc2ccccn2)nc1,0.675686709
|
| 501 |
+
O=C([C@@H]1CCCN1C(=O)NC(c1ccccc1)c1ccccc1)N1CCCCC1,2.311514403
|
| 502 |
+
C#CCOc1ccc(OC)cc1C(N)=O,1.139942023
|
| 503 |
+
Cc1cc(C(=O)N(C)Cc2ccc(Br)cc2)no1,1.967599452
|
| 504 |
+
COc1cc2cc(N)c(C3CCNCC3)nc2cc1OC,0.675686709
|
| 505 |
+
N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1,0.954628378
|
| 506 |
+
O[C@@H]1C[C@@H](c2nc(-c3ccccc3)no2)N(Cc2ccccc2)C1,1.733935179
|
| 507 |
+
CCc1ccc2nc(C)cc(C(=O)N3CC(c4cccnc4)C3)c2c1,2.156424963
|
| 508 |
+
CS(=O)(=O)Cc1ccn(-c2ccccc2)n1,0.675686709
|
| 509 |
+
CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1,1.281601444
|
| 510 |
+
N#Cc1ccccc1-c1ccc(-c2nccn2-c2cccnc2)o1,1.943993816
|
| 511 |
+
c1ccc2nc(NCCn3ccnc3)cnc2c1,0.941809473
|
| 512 |
+
O=C(NC[C@]1(O)CCN(Cc2cccs2)C[C@H]1O)c1c[nH]cn1,0.675686709
|
| 513 |
+
COc1ccc2nc(CN3CCC(O)(c4ccc(C)cc4)CC3)ccc2c1,1.648516134
|
| 514 |
+
Cc1cc(C)c2c(N)c(C(=O)NCc3ccc(Cl)cc3)sc2n1,2.209624915
|
| 515 |
+
Cc1sc2nc(CN3CCOCC3)nc(N3CCN(c4ccncc4)CC3)c2c1C,1.26218996
|
| 516 |
+
CON(C)C(=O)c1cccc2c(C)c(C)[nH]c12,2.051449671
|
| 517 |
+
NC(=O)CC1CCN(c2ncccn2)CC1,0.675686709
|
| 518 |
+
Nc1c(F)ccc2cnc(-n3ccc4ccncc43)cc12,2.56594576
|
| 519 |
+
CN(C)C(=O)COc1ccc(N)c(F)c1,0.675686709
|
| 520 |
+
O=C(Nc1cncc2ccccc12)c1ncccn1,1.575441879
|
| 521 |
+
CNC(=O)c1ccc(N2CCCc3cc(OC)ccc3C2)nn1,1.073168262
|
| 522 |
+
Cc1cccc(N(C)C(=O)COC2CCCC2)n1,1.651054993
|
| 523 |
+
O=C1Nc2ccccc2O[C@H]2C[C@@H]1N(CC1CC1)C2,1.160948481
|
| 524 |
+
COc1ccccc1N1CCN(CCNC(=O)c2ccc(F)cc2)CC1,1.341988169
|
| 525 |
+
CCN1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1,1.917836225
|
| 526 |
+
O=C(O)c1cnc(/C=C/c2csc(-c3ccsc3)n2)s1,0.895864351
|
| 527 |
+
Cc1ccc(C#N)c(NCc2ccccc2-n2ccnc2)n1,1.659688064
|
| 528 |
+
Cc1cnc(NCc2ccccc2-n2ccnc2)nc1N(C)C,1.527977713
|
| 529 |
+
O=C(O)c1ccccc1COc1cccc2cccnc12,0.675686709
|
| 530 |
+
CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1,2.003348497
|
| 531 |
+
OCC1CCCCN1Cc1ccc(Cl)c(Cl)c1,0.675686709
|
| 532 |
+
CCCn1cnnc1CN(C)Cc1ccc(C(F)(F)F)nc1,0.675686709
|
| 533 |
+
OC1(Cn2nnc(-c3cccnc3)n2)CCCCC1,0.675686709
|
| 534 |
+
COc1ncccc1C(=O)Nc1nc(C)nn1C,0.675686709
|
| 535 |
+
O=C(c1ccc(Cn2nnc(-c3cccc(F)c3)n2)cc1)N1CCCC1,1.084039781
|
| 536 |
+
O=C(Cn1nc2n(c1=O)-c1ccccc1C1=NCCN12)N1CCCc2ccccc21,2.408785883
|
| 537 |
+
c1ccc(Cc2nnc(NC3CCOCC3)s2)cc1,0.675686709
|
| 538 |
+
Cc1nc(C)c(C(=O)Nc2ccc3ncccc3c2)o1,1.125871467
|
| 539 |
+
CC(C)NC(=O)c1cc(-c2ccccc2)n(-c2ccccn2)n1,0.909181476
|
| 540 |
+
CCCc1ncncc1C(=O)NCc1noc(C2CC2)n1,0.675686709
|
| 541 |
+
Cc1cccc(C)c1OCC(=O)N(C)[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O,0.808346036
|
| 542 |
+
Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1,0.675686709
|
| 543 |
+
Cc1nc(Cn2nnnc2C(C)(C)C)nc2ccccc12,0.870345371
|
| 544 |
+
CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)NCCN(C)C)ccn3n2)cc1,2.259189974
|
| 545 |
+
COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)s2)c1,0.675686709
|
| 546 |
+
CCN(CC)CC(=O)Nc1ccc(Oc2ccc(C)nn2)cc1,0.675686709
|
| 547 |
+
C[C@@]1(c2ncncc2F)NC(=O)c2cc(-c3cn[nH]c3)ccc21,0.675686709
|
| 548 |
+
Cc1ccc2nc(CN(C)Cc3cccc(Cl)c3Cl)cc(=O)n2c1,2.801293236
|
| 549 |
+
c1ccc(CO[C@@H]2CCC[C@H]2n2cc(-c3nccs3)nn2)cc1,1.800923182
|
| 550 |
+
COc1ncccc1CNc1c(C#N)cnc2c(C)cc(F)cc12,2.192057039
|
| 551 |
+
O=C(CCCc1nnc(-c2ccccc2)o1)Nc1cccc2ccccc12,1.854919088
|
| 552 |
+
CCOc1cc(N2CCc3nc[nH]c3C2)ncn1,0.675686709
|
| 553 |
+
CCN(CC)C(=O)N1CCC(C(=O)O)CC1,0.675686709
|
| 554 |
+
CC1(CNC(=O)c2cncc(C3CCNCC3)n2)CCCO1,0.675686709
|
| 555 |
+
COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CC(C)C)C(=O)O)nn1-c1ccnc2cc(Cl)ccc12,0.97735773
|
| 556 |
+
CNC(=O)c1cccc(Oc2ncnc3c2CN(C)CC3)c1,0.675686709
|
| 557 |
+
CCCC(=O)Nc1cnc(N2CCN(C)CC2)nc1,0.675686709
|
| 558 |
+
Cc1nccc(C2CCN(Cc3ncc[nH]3)CC2)n1,0.675686709
|
| 559 |
+
COc1cc(CCNC(=O)c2nc3cccc(C)n3c2F)cc(OC)c1,1.911674192
|
| 560 |
+
Cc1cc(CN2CC(O)(CC#N)C2)ccc1F,1.1766121
|
| 561 |
+
COc1ccc(Cc2cccc(C3CCN(C(=O)C4CCCC4)CC3)n2)cc1,2.056054478
|
| 562 |
+
CC1(C)[C@H]2CC=C(CN3CCC4(CCC(=O)N4)CC3)[C@@H]1C2,0.675686709
|
| 563 |
+
CCc1c[nH]c2ncnc(N3CCC(CN4CCN(C)CC4)CC3)c12,0.675686709
|
| 564 |
+
O=C(Nc1ccccc1-n1ccnc1)c1cccs1,1.042457375
|
| 565 |
+
Cc1noc(CCNc2ncnc3ccccc23)n1,0.675686709
|
| 566 |
+
FC(F)(F)COc1ccc(CN2CCc3c(cnn3-c3ccccc3)C2)nn1,1.354953146
|
| 567 |
+
O=C(Cn1c(-c2ccc(F)cc2)nc2ccccc21)N1CCOCC1,0.675686709
|
| 568 |
+
COc1ccccc1/C=C/CN1CCCC2(C1)OCCO2,1.248708736
|
| 569 |
+
CCCN(Cc1ccccc1)C(=O)CC1(N)CCC1,0.675686709
|
| 570 |
+
Cc1nc(NCc2cn(C)nc2-c2cccs2)n(C)n1,0.675686709
|
| 571 |
+
Cc1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCC(Cc2ncncc2C(N)=O)CC1,2.552589136
|
| 572 |
+
CC(C)C(=O)Nc1ncn(Cc2cccnc2)n1,0.675686709
|
| 573 |
+
CCC(C)(C)N1CCN(C(=O)NCCc2cc(C)no2)CC1,0.675686709
|
| 574 |
+
Cn1nc(-c2cc(F)cc(F)c2)cc1N,1.641493941
|
| 575 |
+
CCc1cc(NS(C)(=O)=O)n(C)n1,0.675686709
|
| 576 |
+
Cc1cc(C)c2ccc(C(=O)N3CCN(c4ncc[nH]c4=O)CC3)cc2n1,0.675686709
|
| 577 |
+
COCCN(C)c1ccc(CN2CCOC3(CCCC3)C2)cn1,1.585031864
|
| 578 |
+
O=C(NCc1ccc(CN2CCS(=O)(=O)CC2)cc1)c1ccon1,0.675686709
|
| 579 |
+
COc1ccc(CN2CCN(C(=O)C3CCN(C(=O)C4CC4)CC3)CC2)cc1,0.675686709
|
| 580 |
+
CN(c1ncnc2c1cnn2CCO)C1CCCCC1,0.675686709
|
| 581 |
+
CN(CC(=O)NC1CC1)C(=O)C1C2CC3CC(C2)CC1C3,1.336679827
|
| 582 |
+
N#Cc1ccc(Cn2cncn2)c(F)c1,0.675686709
|
| 583 |
+
CNc1nc(N2CCCCC2)nc(N2CCCCC2)n1,1.738312727
|
| 584 |
+
NC(=O)COc1ccccc1C(=O)Nc1cccc(-c2ccc3ccccc3c2)n1,1.738439646
|
| 585 |
+
Cc1nc2cc(NC(=O)CCc3c(C)nc4c(c(C)nn4C)c3C)ccc2o1,1.383833312
|
| 586 |
+
Cc1ccccc1CNC(=O)c1ccc(-n2ccnc2)nc1,0.675686709
|
| 587 |
+
CC(C)N1CC[C@H](c2nnc(-c3cncn3C)o2)C1,0.675686709
|
| 588 |
+
COc1ccc(C(=O)N2CCCC2)cc1NC(C)C,0.893428842
|
| 589 |
+
Cc1ccc(CCNc2ccc(C#N)nc2)cn1,0.675686709
|
| 590 |
+
Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1,0.675686709
|
| 591 |
+
NC(=O)c1ccc(Oc2ccc(C(=O)N3CCCCCC3)cc2)cc1,1.05514889
|
| 592 |
+
Cc1[nH]nc2c1C1(CCCCC1)CC(=O)N2,0.926496789
|
| 593 |
+
Cc1cnc(-c2nc(NCc3ccccn3)ncc2-c2onc(C)c2C)cn1,2.066225262
|
| 594 |
+
CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1ccn(C)n1,1.640898636
|
| 595 |
+
CC(C)c1ccc(NC(=O)c2ccc3nccnc3c2)cc1,1.464638559
|
| 596 |
+
CNC(=O)Cc1nc(-c2cncc(C)c2)cs1,0.767601068
|
| 597 |
+
O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1Cl,2.360464659
|
| 598 |
+
CCc1cnc(NCc2ccc(CN3CCCC3)cc2)nc1,0.675686709
|
| 599 |
+
CCCn1cnnc1Cn1ccnc1-c1ccc2occc2c1,0.675686709
|
| 600 |
+
CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)nc2O)c1C)C1CCOCC1,2.116381905
|
| 601 |
+
COc1ccc(CN(C)C(=O)Nc2ccccc2)cc1F,1.261048643
|
| 602 |
+
Cc1cccc(NC(=O)CN(C)c2ncccc2F)n1,1.208414481
|
| 603 |
+
CC(C)CC(=O)N1CCC(Cc2cccc(-c3cncnc3)c2)(C(=O)NC(C)C)CC1,2.299814443
|
| 604 |
+
O=C1Oc2nc3cc4c(cc3cc2CN1CCN1CCOCC1)OCCO4,0.675686709
|
| 605 |
+
Cc1ccc(CN(C)C(=O)c2cn(Cc3ccccc3F)nn2)cc1,1.811313546
|
| 606 |
+
Fc1ccc(-n2nc(C3CCOCC3)nc2-c2cn[nH]c2)c(F)c1,0.675686709
|
| 607 |
+
O=C1CCCN1c1ccc(CN2CCC(c3noc4cc(F)ccc34)CC2)cc1,1.426136989
|
| 608 |
+
COc1cc(OC)cc(C(=O)NCc2noc(-c3ccccc3)n2)c1,1.543074235
|
| 609 |
+
O=c1[nH]c2ccccc2n1C1CCN(S(=O)(=O)Cc2ccccc2)CC1,1.899962691
|
| 610 |
+
COc1cccc(Cc2nc3sc4c(c3c(=O)[nH]2)CCSC4)c1,2.05330514
|
| 611 |
+
Nc1ccc2c(c1)ncn2CCc1ccccc1,0.675686709
|
| 612 |
+
Cc1ccnc(NC(=O)CN(C)C(=O)c2ccc(Cl)cc2)c1,1.217194318
|
| 613 |
+
COc1cccc(CN(C)c2cc(N3CCCC3)ncn2)n1,2.106068448
|
| 614 |
+
CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O,0.675686709
|
| 615 |
+
CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1,1.395134107
|
| 616 |
+
Clc1ccc2[nH]c(COc3ccccc3)nc2c1,1.444934344
|
| 617 |
+
COc1ccc(-c2c(C)n[nH]c2C)cn1,0.675686709
|
| 618 |
+
CC(C)c1nc2c(n1C)CCN(C(=O)c1cccc(C(F)(F)F)c1F)C2,1.51506541
|
| 619 |
+
NCc1cccnc1OCc1ccccc1,1.068185862
|
deployment/deployment_0/train.csv
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
deployment/deployment_0/versions.json
CHANGED
|
@@ -1 +1 @@
|
|
| 1 |
-
{"concrete-python": "2.5
|
|
|
|
| 1 |
+
{"concrete-python": "2.5", "concrete-ml": "1.4.0", "python": "3.10.13"}
|
deployment/deployment_1/best_params_demo_1.json
CHANGED
|
@@ -1 +1 @@
|
|
| 1 |
-
{"C": 0.01, "dual": true, "epsilon": 0.
|
|
|
|
| 1 |
+
{"C": 0.01, "dual": true, "epsilon": 0.001, "loss": "squared_epsilon_insensitive", "max_iter": 40000, "tol": 0.01}
|
deployment/deployment_1/client.zip
CHANGED
|
@@ -1,3 +1,3 @@
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
-
oid sha256:
|
| 3 |
-
size
|
|
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:7cb18c41b15db94fbc82a85de85663d10f697c0127a36dc491456215094d691b
|
| 3 |
+
size 26465
|
deployment/deployment_1/regression_1.png
CHANGED
|
|
deployment/deployment_1/server.zip
CHANGED
|
@@ -1,3 +1,3 @@
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
-
oid sha256:
|
| 3 |
-
size
|
|
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:ca296985caf86890be32e9676db90b9d748221551f41ea241693412fe6c3f00d
|
| 3 |
+
size 6931
|
deployment/deployment_1/test.csv
ADDED
|
@@ -0,0 +1,530 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
| 1 |
+
SMILES,y
|
| 2 |
+
COc1cc2c(cc1OC)CN(C(=O)C1CCCN(C(=O)c3ccc(Cl)cc3)C1)CC2,1.002637577
|
| 3 |
+
OC1(Cn2nnc(-c3cccnc3)n2)CCCCC1,-0.18056396
|
| 4 |
+
Cc1nc(-c2ccccc2)c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1,-0.140891114
|
| 5 |
+
C#Cc1cccc(N(CCC(=O)NC(N)=O)Cc2cccs2)c1,0.27381245
|
| 6 |
+
CC(=O)N1CCN(C(=O)CCc2ccc(-c3ccccc3)[nH]2)CC1,0.945804081
|
| 7 |
+
Cn1cc(NC(=O)c2cn(Cc3ccccc3)nn2)cn1,0.011924444
|
| 8 |
+
CC(C)c1ccc(CN2CCN(C(=O)C3CCN(C(=O)C4CC4)CC3)CC2)cc1,0.42371983
|
| 9 |
+
C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1,1.364447066
|
| 10 |
+
CCCCn1nc(-c2ccc(C)o2)nc1CNC,0.122116453
|
| 11 |
+
CC(C)N1CCN(CCCSc2ccccn2)CC1,-0.130835495
|
| 12 |
+
CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12,1.615490771
|
| 13 |
+
CC(=O)N[C@H]1CCN(C(=O)N[C@H](C)C(c2ccccc2)c2ccccc2)C1,2.052162077
|
| 14 |
+
Nc1cnc(Cc2ccc(F)cc2)nc1,-0.173719514
|
| 15 |
+
Cc1cccc(NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)c1C,1.244672047
|
| 16 |
+
COC(=O)CCCNC(=O)CN1CCC(C(=O)c2ccc(C)cc2C)CC1,0.517360549
|
| 17 |
+
CC(C)(C)n1ncc(C(=O)N2CCCn3ncnc32)c1C(F)(F)F,-0.012677996
|
| 18 |
+
Cn1ccc(CSc2n[nH]c(-c3cc(F)cc(F)c3)n2)n1,-0.236640029
|
| 19 |
+
CCN(CC)Cc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1,0.925585766
|
| 20 |
+
Cc1ncc(C)n2nc([C@@H]3C[C@H]3c3nc4c5cccnc5ccn4c3C)nc12,0.146032473
|
| 21 |
+
Cc1nn(CCNS(=O)(=O)N2CCOCC2)c(C)c1C,0.933586406
|
| 22 |
+
Brc1ccc(-c2nnc(Cn3cnc4ccccc43)o2)o1,-0.01066854
|
| 23 |
+
CNC(=O)c1ccc(CN(C)c2c(F)cc(C#N)cc2F)cc1,-0.225310643
|
| 24 |
+
CC1(C)COCCN1Cc1cnn(-c2ccccc2)n1,-0.263313263
|
| 25 |
+
COc1ccccc1C(=O)NCc1nc(C)cc(N2CCCCC2)n1,-0.613819629
|
| 26 |
+
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(F)F)CC3)nc2O1,0.886929427
|
| 27 |
+
COc1ccc2nc(C)nc(N3CC(CO)C3)c2c1,1.061102033
|
| 28 |
+
O=C(Nc1cccc(N2CCNC2=O)c1)C1NCC12CCCC2,1.342234206
|
| 29 |
+
CC1(c2ccn[nH]2)CCN(Cc2ccco2)CC1,-0.043677557
|
| 30 |
+
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O,1.799973248
|
| 31 |
+
O=C(Nc1ccc2[nH]ncc2c1)[C@H]1CCCNC1,-0.420662403
|
| 32 |
+
O=C(NCc1nc(-c2cnccn2)n[nH]1)C1Cc2ccccc2C1,0.942134786
|
| 33 |
+
Cc1ccc(OCc2noc(-c3ccsc3)n2)cn1,-0.280644963
|
| 34 |
+
Cc1cc(Nc2ccccn2)cc(C2CCCN(CC(=O)Nc3ncc(C)s3)C2)n1,1.55955602
|
| 35 |
+
CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1,1.709676559
|
| 36 |
+
Cc1cnc(NCC2(CO)CCCC2)nc1N(C)C,-0.022272593
|
| 37 |
+
O=C(Nc1cccc(-c2cnco2)c1)C1(c2cccc(F)c2)CCOCC1,0.37499627
|
| 38 |
+
CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,2.039605073
|
| 39 |
+
COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2,-0.265722661
|
| 40 |
+
CNCc1cc(N(C)C)nc(C2CCCN2C(=O)c2oc3ccc(Cl)cc3c2C)n1,2.06814925
|
| 41 |
+
CC(=O)N1CCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2F)CC1,0.167829909
|
| 42 |
+
CCN(Cc1nc(C)no1)C(=O)c1cc(C)c(C)n(C)c1=O,1.917146338
|
| 43 |
+
O=c1[nH]c2ccccc2n1C1CCN(Cc2nnsc2Cl)CC1,0.910401681
|
| 44 |
+
CC1(C)CCN(C(=O)NCCOc2cccnc2)C1,0.522899443
|
| 45 |
+
N#CC1(C(=O)N2CCN(Cc3ccccn3)CC2)CCCCC1,0.045284987
|
| 46 |
+
O=C1CCCN1c1ccc(CN2CCC(c3noc4cc(F)ccc34)CC2)cc1,-0.016159967
|
| 47 |
+
CC1CCC(NC(=O)c2oc3ccccc3c2CS(C)=O)CC1,0.40205758
|
| 48 |
+
O=C(NCCc1ccccc1)c1ccc(NC(=O)N2CCCCc3ccccc32)cc1,0.323794024
|
| 49 |
+
CSc1ccc(NC(=O)Cn2nc(C3CC3)ccc2=O)cc1,0.1238409
|
| 50 |
+
O=C(Nc1ccc(F)cc1F)N1CCn2c1nc1ccccc12,-0.329942806
|
| 51 |
+
CN(Cc1ccc(N)nc1)c1nc(C(F)(F)F)cs1,-0.223514412
|
| 52 |
+
CCn1ncc(-c2cc(C(F)F)nc(NCCCOC)n2)c1C,-0.279753048
|
| 53 |
+
O=C(NC1CCCCC1)C1CCN(c2ccncc2Cl)CC1,-0.076892331
|
| 54 |
+
Fc1ccccc1-c1noc(-c2ccc(NCCc3cnccn3)nc2)n1,-0.846715251
|
| 55 |
+
CN1CCN(c2oc(-c3cccc4ccccc34)nc2C#N)CC1,-0.439979347
|
| 56 |
+
c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,-0.299221636
|
| 57 |
+
Brc1cc2c(cc1Cn1cncn1)OCCCO2,-0.247517736
|
| 58 |
+
CCN(Cc1ccccc1)C(=O)c1cccnc1N,-0.187283487
|
| 59 |
+
CNC(=O)C1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1,0.68632098
|
| 60 |
+
OCC1CCCCN1Cc1ccc(-c2ccccc2)cc1,-0.14983847
|
| 61 |
+
CNCc1cc(N(C)C)nc(C2CCCN2C(=O)C2CCCC2)n1,1.658677005
|
| 62 |
+
CSC1(CNc2cc(C)nc(C)n2)CCOCC1,0.151229308
|
| 63 |
+
CSc1ccc(-c2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)cc1,0.153497989
|
| 64 |
+
COc1cc2nc(CN3CCC(CO)CC3)[nH]c(=O)c2cc1OC,1.462311082
|
| 65 |
+
Cc1cc(C)c2ccc(C(=O)N3CCN(c4nc[nH]n4)CC3)cc2n1,1.850011587
|
| 66 |
+
CC(C)c1nnc(CN(C(C)C)C2CCOCC2)o1,-0.031695128
|
| 67 |
+
O=C(O)C1CN(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1,0.612920322
|
| 68 |
+
OC1CCN(c2nccc(-c3cccs3)n2)CC1,-0.307441179
|
| 69 |
+
Cc1nc2n(c1CN1CCN(c3ncccn3)CC1)CCCC2,0.872118832
|
| 70 |
+
Nc1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl,1.882226244
|
| 71 |
+
Cc1cnn(CCNC(=O)C2(Cn3cccn3)CC2)c1,0.785978429
|
| 72 |
+
CC(=O)c1ccc2c(c1)CCN(CC1CCC3(CC1)OCCO3)CC2,-0.254683871
|
| 73 |
+
Cc1nn(Cc2csc(-c3cccs3)n2)c(N)c1C#N,-0.161734487
|
| 74 |
+
N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F,0.973050431
|
| 75 |
+
CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccncc3)C2)cc1,1.643354915
|
| 76 |
+
CCOc1ccc(CN[C@@H]2CCC[C@H]2Cc2cc(C)no2)cc1OC,0.40718693
|
| 77 |
+
COc1ccc(OCc2nn3c(-c4ccc(OC)cc4)nnc3s2)cc1,-0.271234312
|
| 78 |
+
O=c1ccc(C2CC2)nn1CC1CN(CC2(O)CCCC2)C1,1.098175718
|
| 79 |
+
O=C(Nc1ccc2sccc2c1)N1CCCN(C(=O)Oc2ccccc2)CC1,0.117703592
|
| 80 |
+
COc1ccccc1CNC(=O)c1cnc(C2CCN(C(=O)C(C)(C)C)CC2)nc1C,0.978487458
|
| 81 |
+
COc1cc(CCNC2CCC3(CC2)OCCO3)ccc1F,0.000954
|
| 82 |
+
O=C(Cc1n[nH]c2ccccc12)N1CCCO1,-0.018820423
|
| 83 |
+
NC(=O)c1cnc(N2CCc3[nH]nc(C(F)(F)F)c3C2)c(Cl)c1,0.865154021
|
| 84 |
+
CCOC(=O)c1cc2ccccc2n1CC(=O)c1ccc(F)cc1,-0.178961448
|
| 85 |
+
CCNC(=O)C1CN(c2cccc(C#N)n2)C1,0.315174587
|
| 86 |
+
COc1cc(CNc2nnn[nH]2)cc(Br)c1OCc1ccc(Cl)cc1,0.605102208
|
| 87 |
+
COc1ccc(-c2cnn3c(N)c(-c4ccccc4)cnc23)cc1OC,-0.338148082
|
| 88 |
+
CCc1nnc(NC(=O)Cc2c(C)noc2C)s1,1.108457557
|
| 89 |
+
O=C(Cc1cn2ccccc2n1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.385236465
|
| 90 |
+
COc1ccc2nc(NCc3cnn(C)c3)ccc2c1,-0.273867824
|
| 91 |
+
Cc1ccc(C(=O)NC[C@H]2Cn3ccnc3CO2)cc1,0.899782878
|
| 92 |
+
Cc1oc(C)c(C(=O)N2CCNC(=O)C2)c1Br,0.772271975
|
| 93 |
+
CCOc1ccc(C(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3nc(C)nc(C(N)=O)c32)cc1,-0.033308388
|
| 94 |
+
Fc1cccc(CN2CCN(c3ncccn3)CC2)c1,-0.278212067
|
| 95 |
+
COCCc1nsc(Oc2ccc(C)cc2Br)n1,-0.238278125
|
| 96 |
+
Cc1ccc(C)c(OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c1,0.45641503
|
| 97 |
+
Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1,1.738231144
|
| 98 |
+
CCCc1nc(N2CCc3ccccc3C2)ncc1C(=O)O,-0.139917484
|
| 99 |
+
Cc1cc(C(=O)NCCC2=CSC3=NCCCN23)c2cccc(C)c2n1,0.919638389
|
| 100 |
+
CC#CC(=O)N1CCC[C@@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12,1.569956172
|
| 101 |
+
Cc1ccccc1S(=O)(=O)Nc1c(C)ccnc1Cl,-0.09970889
|
| 102 |
+
O=C(CSCCc1ccccn1)Nc1ccccc1,-0.285691464
|
| 103 |
+
CCC1(O)CN(c2ncccc2C#N)C1,-0.281311251
|
| 104 |
+
CC1(C)CC(CC(=O)NCCn2ccnn2)CC(C)(C)N1,-0.730196804
|
| 105 |
+
CC(C)c1cc(N(C)Cc2nc(C3CC3)n[nH]2)n[nH]1,1.206389736
|
| 106 |
+
Cc1ccc(OCC2(O)CCN(CC3(O)CCN(c4ccccc4C)CC3)CC2)cc1,-0.183711194
|
| 107 |
+
CN(Cc1cnn(C)c1)C(=O)c1ccccc1-c1ccccc1C#N,1.285808592
|
| 108 |
+
COc1ccc(Cc2cccc(C3CCN(C(=O)C4CCCC4)CC3)n2)cc1,-0.18071819
|
| 109 |
+
C[C@H]1CN2C[C@H](O)C[C@@H]2CN1Cc1cccc2ccccc12,0.228826354
|
| 110 |
+
CO[C@@H](C(=O)Nc1cc2c(C)cc(=O)oc2cc1C)c1ccccc1,0.058834712
|
| 111 |
+
c1ccc(-c2ncc(CNc3ncccn3)s2)nc1,-0.193306769
|
| 112 |
+
CC(=O)Nc1cnn(CC2CCN(C)CC2)c1,0.551382817
|
| 113 |
+
O=C(CCc1ccccc1)N1CCC(c2cccc(Cc3ccc(F)cc3)n2)CC1,-0.138184752
|
| 114 |
+
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)cc1,1.210399573
|
| 115 |
+
Cc1nc(Cl)cc(Nc2ccc3c(c2)N(C)C(=O)CO3)n1,-0.127475393
|
| 116 |
+
COc1cc(OC)c(OC)cc1CNc1ccc(N2CCOCC2)c(C(=O)O)c1,1.447434186
|
| 117 |
+
CCCc1cc(N2CCc3c(nc(C(C)C)n3C)C2)n2ncnc2n1,1.182880272
|
| 118 |
+
Cc1nccc(-c2cccc(NCC(=O)N3CCCCCCC3)c2)n1,-0.126078894
|
| 119 |
+
O=C(CCOc1ccccc1)N1CCCC(c2n[nH]cc2-c2ccc(Cl)cc2)C1,0.629741073
|
| 120 |
+
C[C@@H](CO)Nc1nc(C(F)(F)F)nc2[nH]cnc12,0.827538202
|
| 121 |
+
CCc1cnc(NCc2ccc(CN3CCCC3)cc2)nc1,0.025132666
|
| 122 |
+
CN(C)C1(CNC(=O)N2CCCC(C)(C)CC2)CCOCC1,1.218027545
|
| 123 |
+
CC(C)C(=O)Nc1ccc2cnn(C(C)C)c2c1,0.152783332
|
| 124 |
+
CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2,0.739917382
|
| 125 |
+
Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1,1.019511568
|
| 126 |
+
COCCCNc1ncc(-c2cc(C)no2)c(C(C)C)n1,-0.357944819
|
| 127 |
+
Cc1cc(C)c(CC(=O)N2CC(CO)C2)c(C)c1,0.236202515
|
| 128 |
+
CN(Cc1nnc(C2CC2)n1C)C(=O)C1C2CC3CC(C2)CC1C3,1.045831238
|
| 129 |
+
COc1ccc(-c2nc(CC(N)=O)sc2C)cc1.Cl,-0.608487427
|
| 130 |
+
CCOc1ccc(-c2csc(N)n2)cc1,-0.24258264
|
| 131 |
+
Cc1ccc(Oc2ccc(Cl)cc2NC(=O)CN(C)CC(=O)N(C)C)cc1,0.207002444
|
| 132 |
+
O=c1c2cccn2c2ccccc2n1CCCN1CCC(c2ccc(Cl)cc2)CC1,0.715391418
|
| 133 |
+
CC(C)(O)Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21,-0.139945227
|
| 134 |
+
O=C(CCOc1ccccc1)N1CCCC1,-0.266902376
|
| 135 |
+
CN1CCNc2nc3ccccc3nc21,-0.173210403
|
| 136 |
+
COc1ccccc1-c1nnc([C@H]2CCN(Cc3ccccc3C)C2)o1,-0.121969137
|
| 137 |
+
Cc1noc(OCC(=O)N2CCCCCC2)n1,0.003248718
|
| 138 |
+
Cc1cc(OCC(=O)N(C)C2CCCCCCC2)no1,-0.116378676
|
| 139 |
+
Cc1cc(C)n2nc(C)c(C(=O)NCCc3nnc(C)s3)c2n1,0.812560948
|
| 140 |
+
COc1ccccc1C(=O)CSc1nncn1C1CC1,0.113543899
|
| 141 |
+
CCCNC(=O)C1(Cc2ccccn2)CCOCC1,1.036571016
|
| 142 |
+
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCO3)cc1,-0.068920114
|
| 143 |
+
Cc1ccc(-c2ccc(N(C)CCO)nn2)c(-n2cccn2)c1,1.466549753
|
| 144 |
+
C=C(C)COc1cccc(C(=O)NCc2nncn2C2CCCCC2)c1,1.227240813
|
| 145 |
+
COc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c1,0.42798745
|
| 146 |
+
CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(C(F)F)n3)c(OCC3COC3)cc2n1,1.068074652
|
| 147 |
+
CS(=O)(=O)N1CC(c2n[nH]c3ncccc23)C1,0.14833646
|
| 148 |
+
Clc1ccc(Cc2nc(-c3ccccc3)n[nH]2)cn1,0.182622539
|
| 149 |
+
COc1cc([C@H](CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12,1.997865412
|
| 150 |
+
Cc1cc(C(=O)NCC2CCC3(CC2)OCCO3)[nH]n1,0.605747527
|
| 151 |
+
O=C(Cn1cccc(C(=O)Nc2cccc(-n3cccn3)c2)c1=O)NC1CCCCC1,1.270983482
|
| 152 |
+
COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl,2.089905111
|
| 153 |
+
CCn1c(CN2CCCCCC2)nc2ccccc2c1=O,-0.250872304
|
| 154 |
+
CCc1nnc(Nc2cccc(C3CCCN(CC(=O)N4CCCC4)C3)n2)s1,1.544254113
|
| 155 |
+
Cc1ccc(NC(=O)OCC(F)(F)F)cn1,-0.233495204
|
| 156 |
+
COc1cccc(OCCCn2cncc2-c2cc3c(cc2C)n(C)c(=O)n3C)c1,2.154630822
|
| 157 |
+
Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,1.414973348
|
| 158 |
+
CC(C)Oc1ccc(C2(C(=O)NC3CCS(=O)(=O)CC3)CCCC2)cc1,1.578110551
|
| 159 |
+
Cc1cc(NC(=O)C2CCOCC2)sn1,-0.041048018
|
| 160 |
+
N#Cc1ccc(OCCn2cccn2)cc1,-0.233815791
|
| 161 |
+
Cc1nn(CCNS(=O)(=O)N2CCCCC2)c(C)c1C,0.18623203
|
| 162 |
+
COCC1(CNC(=O)c2ccc(-n3cccn3)cc2)CCC1,-0.224883282
|
| 163 |
+
CC(=O)c1cc(Br)cc(F)c1OCc1ccccn1,-0.206170522
|
| 164 |
+
N#Cc1cccc(-c2ccc3[nH]ccc3c2)n1,-0.277406726
|
| 165 |
+
COc1cccc(C)c1C(=O)N(C)Cc1ncc[nH]1,0.800707006
|
| 166 |
+
Cc1nc(C2CCNCC2)cc(N(C)C)n1,0.654377293
|
| 167 |
+
CCCC(=O)Nc1ccc(C(=O)N(C)C)cc1,0.148709537
|
| 168 |
+
Nc1nnc(-c2ccc3c(c2)OCCO3)o1,-0.182504795
|
| 169 |
+
Nc1nc(N)c2c(Cl)c(Br)ccc2n1,-0.241439706
|
| 170 |
+
COc1ccc(CCC(=O)N2CCCNCC2)cc1,0.440998893
|
| 171 |
+
CS(=O)(=O)CCNC(=O)N1CC2(CCCC2)c2ccccc21,0.564677972
|
| 172 |
+
O=C(c1ccc(-c2ccncc2)cc1)N1CCC(O)(CN2CCCC2)CC1,1.248721737
|
| 173 |
+
Cc1nn(C)c(C)c1-c1cc(C(C)(C)C)nc(N2CCN(C)CC2)n1,0.258069749
|
| 174 |
+
CCCCN1CCc2nc3cc(C4CC4)nn3c(O)c2C1,1.422969774
|
| 175 |
+
CC(C)(C)c1ccc(CN2CCC(C(N)=O)CC2)cc1,-0.011133705
|
| 176 |
+
Cc1nc(C)c(CNc2cnn(-c3ccccc3)c2)s1,-0.283128079
|
| 177 |
+
C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1,1.705596867
|
| 178 |
+
CCc1nc(C)c(Cn2ccnc2-c2cnc(N3CCCC3)nc2)s1,0.628548874
|
| 179 |
+
Cc1nsc(Nc2ccccc2)c1C#N,-0.434750438
|
| 180 |
+
CCCCOc1ccccc1-c1cc(C(=O)NCc2ccccc2C)[nH]n1,-0.166075641
|
| 181 |
+
COCc1noc(CNC(=O)N(C)[C@@H](C)c2ccccc2)n1,0.432686852
|
| 182 |
+
Cc1cc(-c2nnc3ccc4ccccc4n23)n(C)n1,0.10211628
|
| 183 |
+
COc1ccc2ccccc2c1CNC(=O)c1cnc(C2CC2)nc1,-0.190430393
|
| 184 |
+
O=S(=O)(c1cccc2c(O)nccc12)N1CCCNCC1,0.91525315
|
| 185 |
+
C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1,1.121361739
|
| 186 |
+
O=C(NCC1(c2ccccc2)CC1)c1cccnc1,-0.120933154
|
| 187 |
+
CCN1CCCN(C(=O)Nc2ccc(COC3CCCC3)cc2)CC1,0.961726233
|
| 188 |
+
N#Cc1c(O)nc2scc(-c3ccc(-c4ccccc4O)cc3)c2c1O,0.075958307
|
| 189 |
+
Cc1cccc(NC(=O)CSc2nncs2)c1,-0.292474426
|
| 190 |
+
COCCN(C)c1ccc(CN2CCc3nn(C)c(=O)cc3C2)cn1,0.480306751
|
| 191 |
+
C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)c(C)c4)c3)c3c(N)ncnc32)C1,1.542976897
|
| 192 |
+
Nc1ccc(C(=O)N2CCOCC2)c(Cl)c1,-0.322211235
|
| 193 |
+
CCc1cc(NCc2cccc(OCCOC)c2)ncn1,-0.082586085
|
| 194 |
+
CCc1cc(CNC(=O)Nc2ccc(N3CCSCC3)cc2)on1,1.282203798
|
| 195 |
+
Cc1ccc(-c2cc(NC(=O)CN3CCOCC3)on2)cc1,-0.250844026
|
| 196 |
+
Cc1cc2ccccc2n1CC(=O)N(C)Cc1cnn(C)c1,0.330814663
|
| 197 |
+
CCn1nc(Cc2ccc(OC)cc2)nc1Cc1sc(C)nc1C,0.324777979
|
| 198 |
+
CC(C)CCN1CCC(CNC(=O)C2CC=CC2)CC1,0.576795929
|
| 199 |
+
O=C(Cn1nc(Cc2ccccc2)c2ccccc2c1=O)NCc1ncc[nH]1,1.966511068
|
| 200 |
+
Cc1cnc(-n2cnnc2)c(-c2cccc(Cl)c2Cl)c1,0.351583869
|
| 201 |
+
Cc1cnn(C2CN(CC3(O)CCCCC3)C2)c1,-0.311815484
|
| 202 |
+
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,0.735505612
|
| 203 |
+
Cc1ccc(S(=O)(=O)N2CCC(c3nnc(-c4cccnc4)o3)C2)cc1,0.457125308
|
| 204 |
+
CNC(=O)Cc1cccc(OCCN2CCCCC2)c1,1.070491415
|
| 205 |
+
C[C@@H]1CN(Cc2ccccc2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1,1.153875075
|
| 206 |
+
Cc1ccccc1NC(=O)Cn1nnc(C2CC2)n1,-0.047996222
|
| 207 |
+
CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O,1.970451844
|
| 208 |
+
CC(=O)N1CCN([C@H]2CCN(C(=O)c3cc4cc(C)ccc4o3)CC[C@@H]2O)CC1,1.589307341
|
| 209 |
+
O=C1CCC(=O)N1CCN1CCCCc2ccccc21,-0.18668623
|
| 210 |
+
Cc1ccc2c(C(=O)N(C)C)cc(-c3cnc(C(C)C)nc3)nc2c1C,0.289342383
|
| 211 |
+
COc1ccccc1-c1nn(-c2ccccc2)cc1CO,-0.3784994
|
| 212 |
+
O/N=C1/CCCc2c1cnc1ncnn21,0.22309884
|
| 213 |
+
CCCc1ccc(C(=O)CSc2nncs2)cc1,-0.326773578
|
| 214 |
+
Cc1ccc(C(=O)Nc2ncccc2C)s1,-0.177903833
|
| 215 |
+
CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12,0.374706153
|
| 216 |
+
O=C(Nc1ccc2c(c1)N(CC(F)F)C(=O)CS2)C1CC=CC1,-0.129820205
|
| 217 |
+
Cc1cc(C)nc(Nc2ccc(C3CCCN(CC(=O)N4CCCC4)C3)nc2)n1,1.615671302
|
| 218 |
+
N#Cc1ccc(N2CCc3c(ncn3C3CC3)C2)nc1,-0.057022681
|
| 219 |
+
COC(=O)[C@@H]1C[C@H](O)CN1CC#Cc1ccc(Cl)cc1,-0.167037556
|
| 220 |
+
CCOCCNC(=O)c1cccc(-c2cc(F)ccc2OC)c1,-0.279460693
|
| 221 |
+
CCCS(=O)(=O)NC1CCN(Cc2ccc(C)c(OC)c2)CC1,0.1561912
|
| 222 |
+
CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12,1.453615476
|
| 223 |
+
Cn1cc(C(C)(C)NC(=O)C#Cc2ccc3c(c2)OCO3)cn1,0.589952849
|
| 224 |
+
C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1,0.595868979
|
| 225 |
+
O=c1c2oc3ccccc3c2ncn1Cc1ccc(Cl)cc1,-0.241688712
|
| 226 |
+
Cc1nc(-c2cc(C)on2)n(CCc2ccccc2)n1,-0.221745159
|
| 227 |
+
Cc1ccc(S(=O)(=O)Cc2nc(-c3ccc(C(=O)NCc4cccnc4)cc3)oc2C)cc1,1.750929868
|
| 228 |
+
Cc1ccc(Cn2nccc2NC(=O)c2ccncc2)o1,0.357543322
|
| 229 |
+
c1ccc(-c2ccc(CN3CCCCCCC3)cc2)cc1,-0.170520498
|
| 230 |
+
CCCn1ncc2ccc(C3CCCN(CC(=O)N4CCCC4)C3)nc21,0.825726869
|
| 231 |
+
CC(C(=O)N1CCc2sccc2C1)N1CCCN(c2ccccc2C#N)CC1,-0.059772517
|
| 232 |
+
Cc1ccc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1,0.036543864
|
| 233 |
+
COc1ccc(CN2CC(c3ccncc3)C2)cc1Cn1cccn1,0.803270415
|
| 234 |
+
Cn1nc(C2CC2)c2[nH]c(-c3cccc(CN4CCOCC4)c3)nc21,1.715892652
|
| 235 |
+
Cc1cc(=O)n(C)c2cc(N3C(=O)CC[C@H](NS(=O)(=O)CC(C)C)[C@H]3c3ccc(Cl)cc3)ccc12,0.171374246
|
| 236 |
+
Cc1nnc(-c2ccc(N3CCC(Oc4cc(F)ccc4Cl)CC3)nn2)o1,-0.187045234
|
| 237 |
+
Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)OCO3)c(C)c1-n1cnnn1,1.382880797
|
| 238 |
+
COc1ccc(Br)c(-c2nnc(N)o2)c1,-0.150551104
|
| 239 |
+
COC(C)(C)C(=O)Nc1ccnc(C(C)(C)C)n1,-0.222284545
|
| 240 |
+
C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3,1.131370042
|
| 241 |
+
COc1ccc2cc(-c3[nH]c(-c4ccc(S(C)=O)cc4)nc3-c3ccncc3)ccc2c1,1.541831716
|
| 242 |
+
Cc1noc(C)c1CS(=O)(=O)C1CCCc2ccccc21,-0.020845638
|
| 243 |
+
Cc1ccccc1COC1CN(C(=O)Cn2c(=O)[nH]c3ccccc32)C1,0.854274428
|
| 244 |
+
CCOc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CCN(C(C)=O)CC2)cc1,0.763928856
|
| 245 |
+
Cn1c(CNC(=O)Cc2cccc3ccccc23)nc2ccccc21,0.366691248
|
| 246 |
+
CCN1CCC(Nc2nc(C)cc(C)c2C#N)CC1,0.093630466
|
| 247 |
+
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F,0.741991773
|
| 248 |
+
CCN(CC)C(=O)CSCc1cncc(F)c1,-0.148063596
|
| 249 |
+
Cc1cc(NC(=O)Cn2nc(C3CC3)ccc2=O)ccc1Cl,-0.0486772
|
| 250 |
+
O=C(Cc1ccc2ccccc2c1)NCCc1nc2ccccc2[nH]1,1.188176001
|
| 251 |
+
O=C(c1ccc(NS(=O)(=O)c2cccc3cnccc23)cc1)N1CCCC1,1.898116504
|
| 252 |
+
FC(F)(F)c1nccc(NCCSc2nc3ccccc3o2)n1,-0.499591167
|
| 253 |
+
O=C(c1cccc(CNc2ccc3nccnc3n2)c1)N1CCCCC1,1.573193915
|
| 254 |
+
COc1cc(Br)c(Nc2nc(-c3c(C)nc4ncccn34)cs2)c(Br)c1,0.413039743
|
| 255 |
+
Cn1ccc2c(C(=O)Nc3ncn(Cc4cccnc4)n3)cccc21,1.739361105
|
| 256 |
+
O=C(NCCc1ccc2c(c1)OCO2)C1CCCC1,-0.161435056
|
| 257 |
+
Cc1nc(-c2ccccc2)c(C(=O)Nc2ccc(Cl)c(Cl)c2)s1,-0.136507081
|
| 258 |
+
CCOC(=O)N1CCN(C(=O)Nc2cccc3c2CCCC3)CC1,0.225785048
|
| 259 |
+
NC1CC(NC(=O)c2ccc(-c3cn[nH]c3)cn2)C12CCC2,0.952109047
|
| 260 |
+
CCOc1ccnc(NCCCc2nc3cc(F)ccc3[nH]2)n1,0.498019135
|
| 261 |
+
Cc1cccc(NC(=O)c2cccc3ncccc23)c1,-0.326775766
|
| 262 |
+
COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC,-0.352168503
|
| 263 |
+
CC(C)c1cccc(CN2C(=O)N(C)C3(CCCCC3)C2=O)n1,0.053279363
|
| 264 |
+
Cc1ccc(C)c(S(=O)(=O)N2CCCN(C3CCC3)CC2)c1,-0.218198202
|
| 265 |
+
Cc1noc(C)c1CS(=O)(=O)Cc1cccc2c1OCCO2,0.39060979
|
| 266 |
+
COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1,2.175835946
|
| 267 |
+
O=C(Nc1nnc2n1CCCC2)c1cscn1,0.617025715
|
| 268 |
+
CN(C)c1ccc(-c2ccc(COCc3cccs3)cc2)nn1,-0.315710209
|
| 269 |
+
Cc1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCC(Cc2ncncc2C(N)=O)CC1,1.268655586
|
| 270 |
+
CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccccc2Cl)C1,-0.017278025
|
| 271 |
+
Clc1ccccc1CNCc1ccc2c(c1)OCCO2,-0.35373457
|
| 272 |
+
CC1CCN(CCNC(=O)c2ccncc2)CC1,0.361139584
|
| 273 |
+
CN(C)C(=O)c1ccnc(NCc2cccc(C#N)c2)c1,0.757610352
|
| 274 |
+
CC1CN(C(=O)c2cccnc2N2CCOCC2)CC(c2ccccc2)O1,0.717768559
|
| 275 |
+
Clc1ccc(-c2ccc(CNCC3CCCO3)o2)c(Cl)c1,-0.204548622
|
| 276 |
+
CC(=O)N1CCN(CCNC(=O)N2CCc3sccc3C2)CC1,1.482205221
|
| 277 |
+
O=C(NCCc1cn2c(n1)CCCC2)c1ccccn1,1.085319411
|
| 278 |
+
O=C1CN(C(=O)c2cccc(Oc3cccc(C(F)(F)F)c3)c2)CCN1,0.923784715
|
| 279 |
+
c1cncc(-c2nnc3n2[C@H]2CN(Cc4cccs4)C[C@H]2CC3)c1,0.429683007
|
| 280 |
+
CCCCCCNc1ncnc2[nH]ccc12,-0.302947354
|
| 281 |
+
CCOCC(=O)NCc1cc(C2CC2)n(C2CCCC2)n1,-0.114810987
|
| 282 |
+
c1ccc(-c2nsc(N3CCCN(c4nccs4)CC3)n2)cc1,-0.182993571
|
| 283 |
+
COc1ccc(-c2nnc(-c3ccccc3)o2)cc1OC,-0.64410218
|
| 284 |
+
Cc1ccc(C(=O)NC2CCN(CC#N)CC2)cc1Br,-0.045748652
|
| 285 |
+
CCCn1ncc(CN2CCC(c3cc4cccnc4[nH]3)CC2)c1C,0.947269053
|
| 286 |
+
COc1cc(OC)cc(-c2c(C)ncnc2OC)c1,-0.12524595
|
| 287 |
+
Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)C1CCCCC1,0.549663428
|
| 288 |
+
COc1cccc(CN(C)c2cc(N3CCCC3)ncn2)n1,-0.165816
|
| 289 |
+
c1ccc(-c2n[nH]c(C3CCN(c4cnc5ccccc5n4)CC3)n2)cc1,0.077885977
|
| 290 |
+
CCc1ccc(-c2nccn2CC(=O)Nc2ccc(C)cc2F)nc1,-0.139668825
|
| 291 |
+
O=C(c1ccc2[nH]ccc2c1)N1CCCC(c2cccc(-c3ccc(F)cc3)n2)C1,0.203055454
|
| 292 |
+
O=C1CN(C(=O)c2ccc(F)cc2)CCN1,0.355665263
|
| 293 |
+
NC(=O)c1cnc(NC2CC2)nc1CCNC(=O)C1(c2cccc(F)c2)CCOCC1,1.51373341
|
| 294 |
+
O=c1n(CCn2ccnc2)nnn1-c1cccs1,-0.132206824
|
| 295 |
+
Cc1nn(C)c2nc(N3CCN(C)C[C@@H]3c3ccccc3)sc12,-0.072219063
|
| 296 |
+
CC(=O)Nc1cccc(OCC(=O)N2CCCCC2)c1,1.074655463
|
| 297 |
+
COC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccc(OC)c(F)c2)c1C,0.175740046
|
| 298 |
+
O=C(NCc1cnn(-c2ccccc2)c1)C1CCC1,-0.140815448
|
| 299 |
+
Cc1ccc(CCC(=O)Nc2nccc3sccc23)o1,-0.332347971
|
| 300 |
+
COCC(=O)N1CCC(Cc2ccccc2-c2cccc(F)c2)(C(=O)NC(C)C)CC1,1.519214154
|
| 301 |
+
CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21,0.891865247
|
| 302 |
+
Cc1nc(-c2ccccc2)c(C(=O)Nc2ccccc2)s1,-0.243244904
|
| 303 |
+
Nc1ncc(-c2cc(C3C4CN(C5COC5)CC43)n(CC3CC3)n2)cc1C(F)(F)F,0.038995578
|
| 304 |
+
O=c1oc2cccnc2n1Cc1ccccn1,0.395659597
|
| 305 |
+
O=C(NCCc1cnn[nH]1)C1Cc2ccccc2C1,0.392596822
|
| 306 |
+
CNC(=O)c1ccc(N(C)C2CCC2)nn1,-0.232246634
|
| 307 |
+
CN(Cc1ccc(C(=O)O)cc1)C(=O)c1ccnn1C,-0.178606365
|
| 308 |
+
Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1,1.800036621
|
| 309 |
+
CON(C)C(=O)CCc1c(C)nn(C)c1C,0.123270222
|
| 310 |
+
CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1,0.123834907
|
| 311 |
+
Cc1nn(-c2ccccn2)c2nc(C3CC3)cc(C(=O)O)c12,0.402088014
|
| 312 |
+
Fc1ccc(F)c2c(NCc3ccc(N4CCOCC4)nc3)ccnc12,0.111837627
|
| 313 |
+
COc1ccccc1/C=C/CN1C[C@H]2CCCN2C[C@@H]1C,-0.129961745
|
| 314 |
+
N#C/C(=C\c1cnn(Cc2ccccc2)c1)c1nc2cc(Cl)ccc2c(=O)[nH]1,0.068462042
|
| 315 |
+
NC(=O)C1CCN(C(=O)CCc2ccc(Cl)cc2)CC1,0.795365902
|
| 316 |
+
CCn1ncnc1-c1[nH]cnc1-c1ccccc1,0.339381008
|
| 317 |
+
CC(=O)N1CC[C@H]2O[C@H]3c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)cc4OC(C)(C)[C@@H]3C[C@H]2C1,-0.170773856
|
| 318 |
+
O=C(Nc1ccccc1)c1c([O-])n(-c2ccccc2)n[n+]1Cc1ccccc1,-0.061383294
|
| 319 |
+
COc1ccccc1CC(=O)Nc1ncc(C)s1,-0.171062333
|
| 320 |
+
COc1ccc(C(=O)c2ccc(Cl)cc2)c(OC)c1,-0.28214926
|
| 321 |
+
O=C(CCc1cccs1)Nc1ccc(N2CCOCC2)cn1,-0.208932317
|
| 322 |
+
CCCc1ncncc1C(=O)NCc1noc(C2CC2)n1,0.23826991
|
| 323 |
+
O=c1c(=O)n(-c2ccc(F)c(F)c2)ccn1Cc1ccccc1Cl,-0.157517765
|
| 324 |
+
COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1,-0.364638431
|
| 325 |
+
CN1C(=O)N(CC(=O)NCc2ccc(Cl)cc2)C(=O)C12CCCCC2,0.742348022
|
| 326 |
+
Cc1cc(C)n2ncc(C(=O)Nc3cccc(C(=O)O)c3)c2n1,-0.149624912
|
| 327 |
+
Clc1cccc(CNc2nc(C3CC3)no2)c1,-0.322188489
|
| 328 |
+
COc1cccc(OCCCn2cncc2-c2cc3c(cc2OC)OCCCO3)c1,0.722245294
|
| 329 |
+
COC(=O)N1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1,-0.179893138
|
| 330 |
+
CCN1CCc2ncnc(N(C)Cc3ccc4c(c3)OCCO4)c2C1,-0.104246303
|
| 331 |
+
O=C(NCCCNC(=O)c1cc2ccccc2[nH]1)c1ccc2c(c1)OCCO2,0.828402714
|
| 332 |
+
O=C(CSC1CCCC1)N1CCC(n2ccnn2)CC1,0.112942152
|
| 333 |
+
O=C(c1cn(Cc2cncn2Cc2ccc(Br)cc2)cc1-c1cccc2ccccc12)N1CCOCC1,1.357427307
|
| 334 |
+
Cc1nc(N(C)C)nc(C)c1NC(=O)C1CCCCC1,-0.183312397
|
| 335 |
+
CCOC(=O)c1cccnc1-c1cccc2ccnn12,-0.163322864
|
| 336 |
+
Cc1csc(CN(C)c2ccnc(N(C)C)n2)n1,-0.238222585
|
| 337 |
+
CCN1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1,-0.38705313
|
| 338 |
+
O=C(c1ccc(O)nc1)N1CCN(c2ncccn2)CC1,0.845079437
|
| 339 |
+
CC(C)n1ccc(C(=O)N2CCS(=O)(=O)C(C)(C)C2)n1,0.383073854
|
| 340 |
+
Cc1ccc2nc3c(c(C(=O)NCc4cnn(C)c4)c2c1)CCCC3,1.249681772
|
| 341 |
+
CCC(Nc1cnn(C)c1)c1ccc2c(c1)OCCO2,-0.078402034
|
| 342 |
+
CSCC(=O)Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1,-0.157921774
|
| 343 |
+
CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccc(F)cc2)C1,0.184537071
|
| 344 |
+
Cc1ncc(CN2CCC(Nc3ccc4nnnn4n3)C(C)C2)s1,1.439027359
|
| 345 |
+
O=C1CN(c2ccc(Nc3nccc(C(F)(F)F)n3)cn2)CCN1,0.468083204
|
| 346 |
+
Clc1ccc2c(Oc3cccnc3)ncnc2c1,-0.184449341
|
| 347 |
+
O=C(CN1CCSC1=O)Nc1ccccc1F,-0.131142413
|
| 348 |
+
COCc1nn(CCCN2CCCCC2)c(=O)o1,-0.178989188
|
| 349 |
+
CNc1ncnc2c1ncn2[C@H]1CC[C@H](NC(=O)CCCNC(=O)OC(C)(C)C)[C@H](O)[C@H]1O,0.505293073
|
| 350 |
+
COc1cc2cc(N)c(C3CCN(C(=O)C(C)(C)C)CC3)nc2cc1OC,0.76342456
|
| 351 |
+
Cc1ncc(-c2ccccn2)c(CCNC(=O)C2CCCC2)n1,0.888055024
|
| 352 |
+
COc1ccccc1NC(=O)CSc1nc(C(C)(C)C)nc2ccccc12,0.101841486
|
| 353 |
+
CC(C)[C@H](Nc1ncc(Cl)cn1)C(=O)N1CCCC1,0.032113569
|
| 354 |
+
CC(=O)NC1(C(=O)N2CCCN(C3CC3)CC2)CCC(C)CC1,1.576442789
|
| 355 |
+
CN(CCN1CCCCC1)c1cncc(C(N)=O)n1,0.644203043
|
| 356 |
+
Cc1cc(C(=O)NC2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)on1,-0.123439753
|
| 357 |
+
Cn1cnnc1-c1cccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1,0.568639918
|
| 358 |
+
Cc1ccsc1-c1nsc(NC(=O)CN(C)C)n1,-0.058673935
|
| 359 |
+
Cc1ccc(NS(C)(=O)=O)c(C(=O)N(C)c2ccc3ccccc3c2)c1,0.254894493
|
| 360 |
+
CC(C)(C)NC(=O)Cn1nc(C(c2ccccc2)c2ccccc2)oc1=O,0.609120937
|
| 361 |
+
Cc1nc(O)c2c(n1)CN(Cc1ccccc1)CC2,0.990555013
|
| 362 |
+
O[C@@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1,-0.335785963
|
| 363 |
+
Cc1ccccc1C(=O)N1CCC(O)(Cn2ccnc2C)CC1,0.69261281
|
| 364 |
+
CSc1nccc(N2Cc3cnn(Cc4ccc(F)cc4)c3C2)n1,-0.237265397
|
| 365 |
+
Cc1ccc(Nc2ccnc(Nc3ccc(C)cc3)n2)cc1,-0.699657393
|
| 366 |
+
CON(C)C(=O)Cc1c(C)[nH]c2ccccc12,-0.20271854
|
| 367 |
+
Cc1cc(C)nc(N2Cc3ccccc3C2=N)n1,-0.09327523
|
| 368 |
+
Cc1ccc(CNC(=O)c2cccs2)cn1,-0.074496571
|
| 369 |
+
CCOC(=O)c1ccc(OCC(=O)c2c[nH]c3ccccc23)cc1,-0.341226036
|
| 370 |
+
CCn1nccc1-c1cc(C)nc(N2CCCC2)n1,-0.193182682
|
| 371 |
+
COc1cccc(-n2c(S)nnc2COc2cccc3ccccc23)c1,0.029897367
|
| 372 |
+
COCCN1CCOc2nc3c(C)cccc3cc2C1,-0.248957344
|
| 373 |
+
O=C(c1cc(F)ccc1F)N1CCN(C(=O)C2CC2)CC1,0.082084111
|
| 374 |
+
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1,1.342645173
|
| 375 |
+
Cc1nc(NC(c2nccn2C)C2CC2)c2sccc2n1,1.142006289
|
| 376 |
+
CC(C)c1nnc(CN2CCN(c3nccs3)CC2)o1,-0.01269957
|
| 377 |
+
Cc1ccc(Cn2ccn(-c3ccc(F)c(F)c3)c(=O)c2=O)cc1,-0.173561175
|
| 378 |
+
CCCc1cc(CNC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)on1,1.215782009
|
| 379 |
+
CCN(C(=O)c1cc(NC(C)=O)ccc1F)C1CCCC1,1.151528389
|
| 380 |
+
Cc1cc(C)cc(C(=O)Nc2nn(C(C)(C)C)cc2C#N)c1,0.323142387
|
| 381 |
+
Cn1c(=O)c(C(=O)CSc2nc3ccccc3n2C)c(N)n(Cc2ccccc2)c1=O,1.114002873
|
| 382 |
+
Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1,0.063879255
|
| 383 |
+
Cc1ccc(CCNc2ccc(C#N)nc2)cn1,-0.258204709
|
| 384 |
+
O=C(CC/C=C/c1ccccc1)Nc1ccccc1N1CCOC1=O,0.389792404
|
| 385 |
+
N#Cc1ccc(NS(=O)(=O)c2c[nH]c3nc(Cl)ccc23)c(F)c1,0.80685803
|
| 386 |
+
CCCOc1ccccc1C(=O)N1CC(Oc2cccc(OC)c2)C1,-0.142465812
|
| 387 |
+
COc1ccccc1-c1cc(C(C)(C)C)nc(-c2ncccn2)n1,0.296836399
|
| 388 |
+
Cc1n[nH]c(-c2c(C)c3cc(F)ccc3n2C)n1,-0.293555531
|
| 389 |
+
O=C(Cc1cccc(I)c1)N1CC(CO)C1,0.201685782
|
| 390 |
+
O=C(NCC1CCC2(CC1)OCCO2)c1[nH]nc2c1CCCC2,0.772074202
|
| 391 |
+
O=C(O)CCC(=O)Nc1ccccc1-c1nc2ccccc2[nH]c1=O,-0.461796044
|
| 392 |
+
COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n3cccc(OCCN4CCCCC4)c3n1)C2=O,1.961285944
|
| 393 |
+
CC(C)(C)C(=O)N1CCN(C(=O)CCN2CCOC2=O)CC1,1.812496417
|
| 394 |
+
CN(C)c1ccc(-c2ccc(C(=O)NCCN3CCCC3=O)cc2)nn1,1.741872227
|
| 395 |
+
N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccc2nccnc2c1,1.126957557
|
| 396 |
+
Cc1cc(CN2CC(O)(CC#N)C2)ccc1F,-0.220272292
|
| 397 |
+
COc1ccc(S(=O)(=O)CCC(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)cc1,1.441330176
|
| 398 |
+
N#Cc1c(O)nc(SCc2cccc(F)c2F)nc1C1CC1,-0.087873397
|
| 399 |
+
CC(C)(C)N1CCCN(C(=O)CNc2ccc(C#N)cc2)CC1,-0.052247013
|
| 400 |
+
CNC(=O)c1sc2ncccc2c1[C@H]1CC[C@H](CNC(=O)COc2ccccc2)CC1,1.490875382
|
| 401 |
+
CC(C)c1nnc(NCc2ccn(C)c2)o1,-0.114863151
|
| 402 |
+
Cc1nccc(NC(=O)CCc2ccncc2)c1Cl,-0.083202685
|
| 403 |
+
CO[C@H]1CC[C@H](C(=O)NC[C@H]2CC[C@H](c3nnc(-c4nccc5ccccc45)o3)CC2)CC1,0.936409998
|
| 404 |
+
Cc1nc(CN2CCC(CNC(=O)COc3ccccc3Cl)CC2)c[nH]1,0.725943385
|
| 405 |
+
C[C@@]1(c2ncncc2F)NC(=O)c2cc(-c3cn[nH]c3)ccc21,1.338596624
|
| 406 |
+
COc1cccc(NC(=O)CNc2cccc(-c3ccnc(C)n3)c2)c1,0.378228288
|
| 407 |
+
CN(CCNC(=O)NC1CCOCC1)C1CCCC1,1.259458419
|
| 408 |
+
N#CC1(NC(=O)CN2CCOCC2)CCCCCC1,0.330369893
|
| 409 |
+
Fc1ccc(Nc2nc(N3CCCCC3)c3nccnc3n2)cc1,-0.516295395
|
| 410 |
+
Cc1cc(N2CCN(CC3CCN(C(=O)CC(C)C)CC3)CC2)n[nH]1,0.976895355
|
| 411 |
+
c1nc(NC2CCN(C3CC3)CC2)c2sccc2n1,0.094514341
|
| 412 |
+
Cc1ccc(-c2noc(CCC(=O)N3CCCC3(C)C)n2)cc1F,-0.271657308
|
| 413 |
+
CC(C)Oc1ccc(C#N)cc1NC1CCN(C)CC1,0.400219268
|
| 414 |
+
Nc1ncnc2ccc(-c3ccnc(F)c3)nc12,-0.139105165
|
| 415 |
+
CC(C)c1nc2c(n1C)CCN(C(=O)c1cccc(C(F)(F)F)c1F)C2,0.903656713
|
| 416 |
+
O=C1CCCN1CCc1nc(-c2ccc3[nH]c(=O)oc3c2)cs1,1.280369079
|
| 417 |
+
Cc1cc(C)c(NC(=O)CN(C)c2ccc(C#N)nc2)c(C)c1,0.825482136
|
| 418 |
+
CC(C)(C)C(=O)Nc1nnc(Cc2ccccc2)s1,0.076743253
|
| 419 |
+
CN(Cc1nncn1C)C1CCN(c2ccccc2F)CC1,0.314435217
|
| 420 |
+
O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCc2ccccc21,1.707570176
|
| 421 |
+
CCOC(=O)CNC(=O)c1ccc(O)cc1O,-0.152155262
|
| 422 |
+
Cc1nc(CC2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc(NC2CCCC2)n1,1.055508581
|
| 423 |
+
Cc1cc(F)ccc1CC(=O)N[C@@H]1CCOC[C@H]1OCCO,1.293835589
|
| 424 |
+
CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2,1.33702227
|
| 425 |
+
O=C(O)c1csc(Cc2ccc(Cl)cc2)n1,-0.398284754
|
| 426 |
+
COc1cc(OC)cc(C(=O)NCc2noc(-c3ccccc3)n2)c1,-0.475032434
|
| 427 |
+
CC(C)Oc1ccc(CCNC(=O)N2CCC[C@H]2C(=O)N2CCCCC2)cc1,1.7063558
|
| 428 |
+
COc1cccc(-c2nnn(Cc3cc(F)cc4cccnc34)n2)c1,-0.313073267
|
| 429 |
+
O=C(Cn1nc2n(c1=O)-c1ccccc1C1=NCCN12)N1CCCc2ccccc21,0.861703588
|
| 430 |
+
CCc1c(C(=O)N2CC[C@@](O)(CC(C)C)[C@@H](Oc3ccc(F)cc3)C2)[nH]c2ccc(C)cc12,0.618089766
|
| 431 |
+
O=C(Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1)c1ccco1,1.688285214
|
| 432 |
+
COC1(c2nc(Cc3ccccc3)no2)CCN(Cc2cnc(C)o2)CC1,0.047534209
|
| 433 |
+
O=C([C@H]1CCCN(Cc2ccc(Cl)cc2)C1)N1CCc2ccccc2C1,-0.103347886
|
| 434 |
+
O=C(c1cccs1)N1C[C@@H]2CCCN(C(=O)c3cccs3)[C@@H]2C1,0.375416518
|
| 435 |
+
CCc1nnc(NC(=O)c2ccc3cc(OC)ccc3n2)s1,-0.605521883
|
| 436 |
+
CCONC(=O)c1sc(C)nc1C,-0.10351373
|
| 437 |
+
O=C(NCCc1nnc2n1CCC2)c1ccc2c(c1)CCC2,1.917632657
|
| 438 |
+
O=C(NNc1ccccc1)c1ccncc1,-0.132002706
|
| 439 |
+
O=C(CC(=O)N1CCCC1)N1CCCC1,0.45038831
|
| 440 |
+
CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1Cl,0.783858309
|
| 441 |
+
O=C(CN1CCCC(c2cncc(-c3cccc(Cl)c3)n2)C1)N1CCCC1,0.238672784
|
| 442 |
+
O=C(Cn1c(-c2ccc(F)cc2)nc2ccccc21)N1CCOCC1,1.108277615
|
| 443 |
+
COc1ccccc1-c1cc(NC(=O)c2cccc(N3CCNC3=O)c2)[nH]n1,1.780905646
|
| 444 |
+
Cc1c(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)oc2c(F)cccc12,-0.059485032
|
| 445 |
+
Cc1nc2ccccc2c(N)c1C(=O)/C=C/c1ccccc1,-0.613195608
|
| 446 |
+
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCOCC3)C2)cc1,1.319753652
|
| 447 |
+
O=C(NC1CCCCC1)C1=CCN(C(=O)C2CC2)C1,0.380397388
|
| 448 |
+
N#CC1(CN2CCc3cc(-c4ccccc4)oc3C2)CC1,-0.564486937
|
| 449 |
+
CCCn1cc(CN2CCC(c3nc(N(C)C)no3)CC2)cn1,0.054978613
|
| 450 |
+
CC(=O)NCC1CCN(C(=O)c2cncn2-c2ccc(F)cc2)CC1,1.774739359
|
| 451 |
+
Cc1cc(C)c2c(N(C)CCC(C)C)ncnc2n1,-0.064460675
|
| 452 |
+
COCCc1nc(-c2ccccc2-c2ccccc2)n(CCO)n1,1.200198028
|
| 453 |
+
CCc1ccc(NC(=O)C2CCN(c3ccc4nncn4n3)CC2)cc1,1.132459745
|
| 454 |
+
COc1cc(CN2CCCNCC2)cc2c1OCO2,0.92344865
|
| 455 |
+
Cc1ncsc1CN1CCCN(c2nc3ccccc3[nH]2)CC1,1.702451405
|
| 456 |
+
CC(C)N(C)S(=O)(=O)NCCCc1nc2cc(Cl)ccc2[nH]1,1.221819581
|
| 457 |
+
Cc1cc(-c2nc(N(C)C)no2)cc(O)n1,-0.138873218
|
| 458 |
+
Cc1ccc(-c2cnc(N)cn2)c2cccnc12,-0.173481744
|
| 459 |
+
Oc1ccc2nc(/C=C/c3csnn3)ccc2c1Cl,-1.162425008
|
| 460 |
+
Cc1cc2nc(CCC(=O)N3CCc4n[nH]cc4C3)[nH]c2cc1C,1.380309463
|
| 461 |
+
O=C(NCc1nnc2c(O)nccn12)C1CCCC1,0.086891285
|
| 462 |
+
COc1ccc(-c2nnc3ccc(C(F)(F)F)cn23)cc1OC(C)C,0.043807281
|
| 463 |
+
Cc1nn(CCC#N)c(C)c1Oc1ccccc1O,0.196711092
|
| 464 |
+
Clc1ccc(C2(c3ccc(-c4cn[nH]c4)cc3)CCNCC2)cc1,1.995635195
|
| 465 |
+
Cc1cc(C(=O)Nc2ccc(C)c(C)c2)n(-c2ccccc2)n1,-0.406804836
|
| 466 |
+
CCc1nccn1Cc1nc(N)nc(N(C)C)n1,1.266501095
|
| 467 |
+
CSc1ncccc1C(=O)Nc1ccc(N2CCCCC2=O)cc1,0.910677719
|
| 468 |
+
COc1ccc(/C=C/C(=O)c2c(C)nc3ccccc3c2N)cc1,-0.705421816
|
| 469 |
+
CCCN(C(=O)c1c(CC)noc1C)C1Cc2ccccc2C1,-0.023551889
|
| 470 |
+
C[C@@H](c1ccccc1)N(C)C(=O)NCCN(C)CCO,1.263939325
|
| 471 |
+
CCc1nc(CC)n(Cc2nc(C)cs2)n1,-0.098623098
|
| 472 |
+
COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)/C1=C(/C)NCc1ccc(OC)cc1,0.099820888
|
| 473 |
+
C#CCNC(=O)Cc1coc(-c2ccccc2)n1,-0.143320722
|
| 474 |
+
CCc1cc(CN(C)c2nccc(-c3ccc(C)nc3C)n2)on1,-0.172064451
|
| 475 |
+
CC(C)NC(=O)C1(Cc2ccccc2-c2ccncc2)CCOCC1,1.7136289
|
| 476 |
+
COc1c(N)ncnc1N1CCCC(C)(C)CC1,-0.039929044
|
| 477 |
+
COCc1cc(-c2nc(CCc3ccccc3)n[nH]2)ccc1OC,0.360701305
|
| 478 |
+
COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N,1.662291199
|
| 479 |
+
O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1,1.785868169
|
| 480 |
+
Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,1.597450047
|
| 481 |
+
Cc1cnc(C(C)(C)NCC(=O)N(C)C)s1,0.270337686
|
| 482 |
+
CN(C)c1cnn(CCC(C#N)(c2ccccc2)c2ccccc2)c(=O)c1,0.438178551
|
| 483 |
+
O=C(CCCc1nnc(-c2ccccc2)o1)Nc1cccc2ccccc12,-0.010526546
|
| 484 |
+
CNCc1cc(N(C)C)nc(C2CCCN2C(=O)CCc2c[nH]c3ccccc23)n1,1.544932541
|
| 485 |
+
N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(Cc4cccs4)C2)C3)c1,0.847410957
|
| 486 |
+
c1ccc(NCc2ccc3c(c2)OCCCO3)nc1,-0.154453852
|
| 487 |
+
O=C(CSC1CCCC1)N1CCC(Cn2cccn2)CC1,0.205486056
|
| 488 |
+
Cc1noc(NCc2c(C)nn(C)c2C)n1,0.126511871
|
| 489 |
+
CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@H]1O,1.230623249
|
| 490 |
+
CC(C)(C)C(=O)N1CCC(CN(CC(N)=O)C2CCCC2)CC1,1.424211737
|
| 491 |
+
Cc1ccc2nc3c(c(C(=O)NCc4nnc5n4CCC5)c2c1)CCCC3,1.516845009
|
| 492 |
+
CC(C)(C)OC(=O)NCc1ccc(C(=N)NC(=O)OCc2ccccc2)cc1,0.347639628
|
| 493 |
+
COc1ccnc(N2CC(O)(C3CC3)C2)n1,-0.147984202
|
| 494 |
+
Cn1ncc2c(Oc3cccc(C(C)(C)C)c3)ncnc21,-0.319064179
|
| 495 |
+
Cn1ncnc1NCc1cc(F)cc(F)c1,-0.120795544
|
| 496 |
+
CC(=O)Nc1cccc(OC(=O)N2CCOCC2)c1,0.418813542
|
| 497 |
+
NC(=O)COc1ccccc1-c1ccccc1,-0.207161916
|
| 498 |
+
O=C(c1ccc(Cl)cc1)N1CCC(c2nnc3n2CCCC3)CC1,2.108108208
|
| 499 |
+
CN(C(=O)c1cc2ccc(C(C)(C)C)cc2[nH]1)C1(C#N)CCC1,-0.307825683
|
| 500 |
+
N#CCSCC(=O)NC1CCCCCC1,-0.129080752
|
| 501 |
+
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc(F)cc1,0.982549868
|
| 502 |
+
CCNc1ccnc(-c2cccc(C(=O)NCCCc3cnn(C)c3)c2)n1,1.593589228
|
| 503 |
+
CC(C)c1nc(NCc2cccnc2)n(C)n1,0.570299016
|
| 504 |
+
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCNC1,1.322459871
|
| 505 |
+
CN(CCSc1ccc2nnnn2n1)Cc1ccccc1,-0.365291517
|
| 506 |
+
CC(C)(C)NC(=O)c1cncn1C1CCN(c2ccc(-c3nnc(C(F)(F)F)o3)cn2)CC1,0.927058437
|
| 507 |
+
c1cnc(-n2cccn2)c(CNC2CCCC2)c1,-0.021928011
|
| 508 |
+
O=S(=O)(NC[C@H]1CCCN1)c1ccc(OC(F)F)cc1,0.46040426
|
| 509 |
+
CCn1ccc2cc(C(=O)N3CCN(c4ccc(C)cc4)C(=O)C3)ccc21,0.393428153
|
| 510 |
+
CCc1nnc(Nc2cc(C)nc(C3CN(C(=O)C(C)C)CCO3)c2)s1,1.606833572
|
| 511 |
+
O=C(Nc1nccs1)C1CCN(C(=O)CN2CCc3ccccc32)CC1,1.386666899
|
| 512 |
+
O=C(O)c1nc(-c2ccccc2)oc1-c1ccccc1,-0.095768156
|
| 513 |
+
CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)COc2ccccc2)CC1,-0.060058571
|
| 514 |
+
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2,1.653277829
|
| 515 |
+
CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@@H](OC)[C@@H](O)[C@@H](C)/C=C(\C)[C@H]1OC(N)=O)C2=O,1.788852693
|
| 516 |
+
Cc1nc(N2CCc3c(ncn3C)C2)c2c(C)c(C)sc2n1,0.28731198
|
| 517 |
+
CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1,1.62941048
|
| 518 |
+
O=C(O)Cc1ccc(Oc2ccncc2)cc1,0.078606932
|
| 519 |
+
Cc1cccc(NCCc2cn3c(n2)CCCC3)n1,0.554102669
|
| 520 |
+
Cc1ccc(-c2noc3nc(C)cc(C(=O)O)c23)cc1,0.466601482
|
| 521 |
+
O=C(C(c1ccccc1)c1ccccc1)N1CCOCC(Cc2ccc3cnccc3c2)C1,0.293943516
|
| 522 |
+
N#Cc1ccc2ncnc(N[C@H]3CC[C@H](N4CCOCC4)CC3)c2c1,1.390770804
|
| 523 |
+
CCCCOc1ccc(C(=O)NCc2cc(C)on2)cc1,-0.24921245
|
| 524 |
+
COC(=O)N1CCCN(C(=O)C(=O)Nc2cccc(C(C)C)c2)CC1,0.028796796
|
| 525 |
+
CCc1cc(-c2ccc(OC)c3ncccc23)nc(N2CCOCC2)n1,-0.071566219
|
| 526 |
+
Cc1cc(F)ccc1-c1nc(CCn2c(C)nc3ccccc32)no1,-0.157314966
|
| 527 |
+
Nc1nc2ccccc2nc1N1CCCC1,-0.273006016
|
| 528 |
+
CCc1ncnc(N(C)Cc2ccc(N)nc2)c1F,-0.197245538
|
| 529 |
+
CC(=O)N1CCN(Cc2nc(O)cc(C(F)(F)F)n2)C(C)(C)C1,1.424663435
|
| 530 |
+
Cc1ccc(C(=O)COC(=O)c2cc(O)nc3ccccc23)cc1,-0.299635646
|
deployment/deployment_1/train.csv
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
deployment/deployment_1/versions.json
CHANGED
|
@@ -1 +1 @@
|
|
| 1 |
-
{"concrete-python": "2.5
|
|
|
|
| 1 |
+
{"concrete-python": "2.5", "concrete-ml": "1.4.0", "python": "3.10.13"}
|
deployment/deployment_2/best_params_demo_2.json
CHANGED
|
@@ -1 +1 @@
|
|
| 1 |
-
{"C": 0.01, "dual": true, "epsilon": 0.
|
|
|
|
| 1 |
+
{"C": 0.01, "dual": true, "epsilon": 0.001, "loss": "squared_epsilon_insensitive", "max_iter": 40000, "tol": 0.01}
|
deployment/deployment_2/client.zip
CHANGED
|
@@ -1,3 +1,3 @@
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
-
oid sha256:
|
| 3 |
-
size
|
|
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
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| 2 |
+
oid sha256:f2294df8be2c723b259c0c522c95f7a3715f1829f62a0af01008fd557c133492
|
| 3 |
+
size 24616
|
deployment/deployment_2/regression_2.png
CHANGED
|
|
deployment/deployment_2/server.zip
CHANGED
|
@@ -1,3 +1,3 @@
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
-
oid sha256:
|
| 3 |
-
size
|
|
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:d014a42450bc16d7e5fb031ff1bcdc5417929cc73f5dc3784e4f8d7de4eb5fb5
|
| 3 |
+
size 7084
|
deployment/deployment_2/test.csv
ADDED
|
@@ -0,0 +1,436 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
| 1 |
+
SMILES,y
|
| 2 |
+
COCc1nc(-c2cc(F)ccc2F)c(C)s1,0.556302501
|
| 3 |
+
Cc1cc(C(=O)N(C)Cc2ccsc2)no1,1.533009023
|
| 4 |
+
COc1cc2c(cc1OC)-c1[nH]nc(NCc3c(Cl)cccc3Cl)c1C2=O,-0.537602002
|
| 5 |
+
Cc1ccc2nc(C)c(-c3nc(C)nn3CCO)cc2c1,1.431363764
|
| 6 |
+
COc1ccc(C2(NCc3cccc4ncccc34)CC2)cc1,1.744449457
|
| 7 |
+
Cn1nc(C2CCNCC2)c2cccnc21,1.727134424
|
| 8 |
+
O=C(c1cccs1)N1C[C@@H]2CCCN(C(=O)c3cccs3)[C@@H]2C1,1.800235789
|
| 9 |
+
COc1ccc(S(=O)(=O)CCC(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)cc1,1.793930007
|
| 10 |
+
CCNC(=O)C1CN(c2nc(C3CC3)nc3c2CCC3)C1,1.653212514
|
| 11 |
+
COc1cccc(NC(=O)c2c([O-])n(-c3cccc(OC)c3)n[n+]2C)c1,-0.721246399
|
| 12 |
+
O=C(Cn1nc2n(c1=O)-c1ccccc1C1=NCCN12)N1CCc2ccccc21,0.762678564
|
| 13 |
+
c1ccc(Cc2nnc(NC3CCOCC3)s2)cc1,1.530967682
|
| 14 |
+
Cc1ccc(-c2ccnc(O)c2C#N)cc1,1.068185862
|
| 15 |
+
Cc1nc(C(C)C)sc1C(=O)Nc1nc(C(C)(C)C)cs1,1.071513805
|
| 16 |
+
O=C(NCC1=CCCN(Cc2cc(F)ccc2Cl)C1)c1ccco1,1.5774918
|
| 17 |
+
CNC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1,1.837525309
|
| 18 |
+
CN(C)[C@@H]1CN(C(=O)c2cc3ccc(F)cc3[nH]2)C[C@H]1O,1.741466762
|
| 19 |
+
CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1,-0.522878745
|
| 20 |
+
CN(CCN1CCOC1=O)C(=O)c1cc2cc(Br)ccc2o1,1.706973676
|
| 21 |
+
COc1cc(Br)c(Nc2nc(-c3c(C)nc4ncccn34)cs2)c(Br)c1,1.463146137
|
| 22 |
+
CCc1ccccc1NC(=O)Cn1nc(C)cc1C,1.645618738
|
| 23 |
+
O=C(O)c1ccc(COc2ccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)cc2)cc1,-0.004364805
|
| 24 |
+
Cc1cc(OCc2cc(C#N)ccc2F)ccc1N,1.40534636
|
| 25 |
+
O=C(CCCNC(=O)NC1CCCCC1)Nc1cc(C2CC2)n[nH]1,1.641969598
|
| 26 |
+
Cc1nc(-c2ccccc2)c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1,-0.37675071
|
| 27 |
+
CN(C)[C@@H]1CN(C(=O)COc2ccccc2)C[C@H]1O,1.920645001
|
| 28 |
+
CCNC(=O)c1cc(C2CC2)nc2c1c(C)nn2-c1ccccn1,1.732876041
|
| 29 |
+
Cc1ccc(OCc2nc3cc(N)ccc3[nH]2)cc1,1.224014811
|
| 30 |
+
O=C1CC[C@H](O)[C@@H](c2cccc(Cl)c2)N1Cc1ccccc1,2.07371835
|
| 31 |
+
CC(C)CCN1CCn2c1nc1c2c(=O)n(C)c(=O)n1C,1.668385917
|
| 32 |
+
Cc1ccc(N2CCN(C(=O)c3c(C)nc4sccn34)CC2=O)cc1,1.789510204
|
| 33 |
+
CN(Cc1ccc(N)nc1)c1ncccn1,1.454997217
|
| 34 |
+
CCOCC(=O)NCc1cc(C2CC2)n(C2CCCC2)n1,1.57818061
|
| 35 |
+
COc1ccc2nc(CN3CCC(O)(c4ccc(C)cc4)CC3)ccc2c1,1.472463897
|
| 36 |
+
Cc1nnc(-c2cccc(C(=O)O)c2)o1,1.536432176
|
| 37 |
+
O=C(C1CCC1)N1CCC(c2ncc(-c3ccc(F)c(F)c3)[nH]2)CC1,1.756331767
|
| 38 |
+
O=C(NC1CCCCC1)C1CCN(c2ccncc2Cl)CC1,1.342422681
|
| 39 |
+
CC(=O)N1CCCC(C(=O)N2CCc3c(cccc3C(C)C)C2)C1,1.739967697
|
| 40 |
+
CN(Cc1cccc(C#N)c1)C(=O)CC(C)(C)C,1.476396827
|
| 41 |
+
O=C(CCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1,0.643452676
|
| 42 |
+
Cc1ccsc1C(=O)NCc1ccc2c(c1)OCCCO2,1.754806855
|
| 43 |
+
Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cn2)c2c(N3CCC3)ncnn12,1.813847754
|
| 44 |
+
Cc1cnc(-c2nc(NCc3ccccn3)ncc2-c2onc(C)c2C)cn1,1.771219902
|
| 45 |
+
COc1ccccc1N1CCN(c2nc(-c3ccc(C)cc3)cc(=O)[nH]2)CC1,-0.698970004
|
| 46 |
+
Fc1ccc(-n2nc(C3CCOCC3)nc2-c2cn[nH]c2)c(F)c1,1.412964272
|
| 47 |
+
FC(F)(F)c1ccc(Nc2nc3cc(Oc4ccnc(-c5ncc(C(F)(F)F)[nH]5)c4)ccc3[nH]2)cc1,-0.455931956
|
| 48 |
+
Cc1nc(NCc2ccc(F)c(Cl)c2)n(C)n1,1.640878779
|
| 49 |
+
COc1ccc(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)cc1,1.751610089
|
| 50 |
+
O=c1[nH]c2nc(N3CCc4ccccc4C3)ncc2c(=O)n1-c1ccccc1,-0.698970004
|
| 51 |
+
OCC1CCCCN1Cc1ccc(-c2ccccc2)cc1,1.620136055
|
| 52 |
+
Cc1cccnc1NC(=O)c1csc(-c2ccccc2)n1,1.635282638
|
| 53 |
+
O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1,1.487138375
|
| 54 |
+
Cc1ccc(C(=O)N2CCC(Cc3ccccc3-c3ccccc3)(C(=O)N(C)C)CC2)s1,1.376576957
|
| 55 |
+
Cc1sc(NC(=O)CN2CCOC(C3CCCO3)C2)c(C)c1C,1.784617293
|
| 56 |
+
Cc1nc(N(C)C)nc(C)c1NC(=O)C1CCCCC1,1.693199145
|
| 57 |
+
CS(=O)(=O)CCNC(=O)N1CC2(CCCC2)c2ccccc21,1.675503385
|
| 58 |
+
CCN(CC)CCCNc1ncc(-c2cc(C)no2)c(-c2ccco2)n1,1.843544212
|
| 59 |
+
COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)nc1OC,0.993876915
|
| 60 |
+
Cc1nc(CC2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc(NC2CCCC2)n1,1.781539969
|
| 61 |
+
C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)c(C)c4)c3)c3c(N)ncnc32)C1,-0.769551079
|
| 62 |
+
O=C(Cc1cccs1)NCc1ccccc1F,1.541454429
|
| 63 |
+
CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O,1.82672252
|
| 64 |
+
O=C(c1ccccc1F)N1CCC[C@@H]1Cn1nnn(-c2cccs2)c1=O,1.51851394
|
| 65 |
+
Cc1ccc2nc3c(c(C(=O)NCc4nnc5n4CCC5)c2c1)CCCC3,1.756636108
|
| 66 |
+
CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1Cl,-0.657577319
|
| 67 |
+
CCC(=O)NCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12,1.271376872
|
| 68 |
+
Cc1cccc2c(=O)n(CCC(=O)Nc3cc(C4CC4)n[nH]3)cnc12,0.916980047
|
| 69 |
+
Cc1nn(C)c(C)c1CCC(=O)N1CCN(C)Cc2ccccc21,1.72427587
|
| 70 |
+
O[C@@H]1C[C@@H](c2nc(-c3cccnc3)no2)N(CCCc2ccccc2)C1,1.658964843
|
| 71 |
+
COc1ccc(-c2nnc(NC(=O)c3ccc4ccccc4c3)o2)cc1OC,-0.568636236
|
| 72 |
+
N#Cc1ccccc1N1CCC(N)CC1,1.738225448
|
| 73 |
+
Cn1cc(C(=O)N2CCC(c3cc(C(F)(F)F)c4c(n3)CCNC4=O)CC2)ccc1=O,1.724603515
|
| 74 |
+
COc1ccc(C(=O)Nc2ccc3oc(C)nc3c2)c(OC)c1,1.188647296
|
| 75 |
+
OC1CCN(c2ncc(-c3cnccn3)c(-c3cccs3)n2)CC1,1.680063427
|
| 76 |
+
CC(C)c1csc(NC(=O)C2CCN(c3ncccn3)CC2)n1,1.65079304
|
| 77 |
+
c1ccc(-c2noc(NCC3CCC3)n2)cc1,1.540079089
|
| 78 |
+
COc1cc2nc(/C=C/c3cocn3)sc2cc1OC,1.092018471
|
| 79 |
+
Cc1ccc(-c2nc(CN3CCOCC3)n(Cc3ccc(F)cc3)n2)o1,1.461348434
|
| 80 |
+
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,1.004321374
|
| 81 |
+
CCN(C(=O)N1CCC(CC(=O)N2CCN(C)CC2)CC1)C(C)C,1.910250772
|
| 82 |
+
O=C(O)c1nc(-c2ccccc2)oc1-c1ccccc1,1.610660163
|
| 83 |
+
COc1ccc(-c2nc(CN3CCC[C@H](O)C3)no2)cc1,1.566201719
|
| 84 |
+
CN(CC#N)C(=O)c1cccc(CN2CCCC2)c1,1.543074235
|
| 85 |
+
c1ccc2[nH]c(C3CCNCC3)nc2c1,1.750354089
|
| 86 |
+
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1,1.456366033
|
| 87 |
+
Cn1ccc(C(=O)N2CCCC(c3cccc(-c4cccc(Cl)c4)n3)C2)n1,1.426511261
|
| 88 |
+
N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(Cc4ccc(F)cc4)C2)C3)c1,1.511080846
|
| 89 |
+
CCCc1nc(N2CCc3ccccc3C2)ncc1C(=O)O,1.710878618
|
| 90 |
+
C=CCn1cc(CNCc2csc3ccc(Cl)cc23)c(C)n1,1.330413773
|
| 91 |
+
NC(=O)CN1CCC(CCc2ccccc2)CC1,1.616265405
|
| 92 |
+
CN(C)CCn1ccc2cc(NC(=O)c3ccc(=O)[nH]n3)ccc21,1.728434951
|
| 93 |
+
Cn1ccnc1CCNC(=O)c1cccc2cccnc12,1.618257345
|
| 94 |
+
Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1,1.811239773
|
| 95 |
+
Cc1cccc2sc(NC(=O)c3cccnc3)nc12,-0.283996656
|
| 96 |
+
Fc1ccc2[nH]c(CO[C@H]3CN(Cc4ccccc4)C[C@H]3F)nc2c1,1.549003262
|
| 97 |
+
Cc1cc(C)c(C#N)c(N2CCN(CC(=O)Nc3ccccc3Cl)CC2)n1,0.037426498
|
| 98 |
+
CCc1nc(NC(=O)c2ccccc2F)sc1C,1.361916619
|
| 99 |
+
CSc1ncccc1C(=O)Nc1ccc(N2CCCCC2=O)cc1,0.952792443
|
| 100 |
+
CN(C)C(=O)c1ccc(NC(=O)c2cccc(F)c2)cc1,1.666985718
|
| 101 |
+
Nc1nc(N)c2c(OCC3CCN(Cc4c(Cl)cccc4Cl)CC3)cccc2n1,-0.397940009
|
| 102 |
+
CC1CCN(CCNC(=O)c2ccncc2)CC1,1.533899101
|
| 103 |
+
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2,1.790285164
|
| 104 |
+
Cc1cc(C(=O)NCC2CC2)n2nccc2n1,1.702344358
|
| 105 |
+
O=C(CCN1C(=O)CCC1=O)Nc1cccc2ncccc12,1.655138435
|
| 106 |
+
CCN(CC)C(=O)N1CCC(C(=O)O)CC1,1.779452183
|
| 107 |
+
N#Cc1ccc(CCC(=O)Nc2ccncc2)cc1,1.579097327
|
| 108 |
+
Cc1ccc(/C(N)=N/OC(=O)c2ccc3c(c2)OCCO3)cc1,-0.48148606
|
| 109 |
+
CN(Cc1n[nH]c2c1CCCC2)c1nccnc1C#N,1.311753861
|
| 110 |
+
Cn1ccnc1CNc1cc(Br)ccc1-n1cccn1,1.686636269
|
| 111 |
+
Cc1ccnc(NC(=O)C2CCN(CCc3cccs3)CC2)c1,1.816440168
|
| 112 |
+
Cc1cc(C)cc(C(=O)Nc2nn(C(C)(C)C)cc2C#N)c1,1.586699802
|
| 113 |
+
O=C1CN(C(=O)c2ccc(F)cc2)CCN1,1.672190251
|
| 114 |
+
NCCN1CCN(C/C=C/C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)CC1,1.480006943
|
| 115 |
+
Cc1cc(Oc2ncccn2)ccc1NC(=O)c1c(C)oc(C)c1C,1.740046724
|
| 116 |
+
CCc1nnsc1C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1,1.508529719
|
| 117 |
+
O=C(c1cccc2ccccc12)N1CCCC(C(=O)N2CCc3ccccc3C2)C1,1.751279104
|
| 118 |
+
CCc1cnc(NCc2ccc(CN3CCCC3)cc2)nc1,1.50242712
|
| 119 |
+
Cc1nc(-c2ccccc2)ccc1C(=O)N1CCCS1(=O)=O,1.894924977
|
| 120 |
+
CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(C#N)c1,1.749968084
|
| 121 |
+
O=C(NCCN1CCC(c2ccccc2)CC1)c1ccc2ncsc2c1,1.643650038
|
| 122 |
+
COc1ccc2c(-c3ccccc3)cc3nnnn3c2c1,-0.823908741
|
| 123 |
+
COc1cc2c(cc1NC(C)=O)oc1ccccc12,1.536558443
|
| 124 |
+
O=C(Nc1ccccc1)c1sc(N2CCOCC2)nc1-c1ccccc1,-0.585026652
|
| 125 |
+
c1ccc(-n2cc(CNc3ncccn3)cn2)cc1,1.613947477
|
| 126 |
+
CCN(C(=O)CN1CCNC(=O)C1)c1ccc(F)cc1,1.541828767
|
| 127 |
+
CN(Cc1cscn1)c1nc2c(cc1C#N)CCC2,1.526339277
|
| 128 |
+
CCc1nnc(Oc2cccnc2)c(C#N)c1CC,1.484869033
|
| 129 |
+
Oc1ccc(-c2noc(-c3cccnc3)n2)cc1,0.701567985
|
| 130 |
+
O=C(CCc1ccco1)Nc1ccccc1OC(F)F,1.649626887
|
| 131 |
+
CCc1noc(COc2c(C)ccnc2Cl)n1,1.366982976
|
| 132 |
+
Nc1ccc(N2C(=O)CCCC2=O)cc1,1.447158031
|
| 133 |
+
CNC(=O)Cn1ccc2cc(OC)ccc21,1.600646236
|
| 134 |
+
O=c1c2cc(OCc3ccc(Cl)cc3)ccc2nc2n1CCCCC2,-0.420216403
|
| 135 |
+
O=C(C1CCCN(C(=O)N2CCCC2)C1)N1CCc2ccccc2C1,1.758533422
|
| 136 |
+
CNCC(=O)Nc1cc(Cl)c(OCCOC)c(Cl)c1,1.941014244
|
| 137 |
+
Cc1ccc(C(=O)O)cc1NS(=O)(=O)c1csc(C(=O)Nc2ccccc2)c1,1.788804493
|
| 138 |
+
Cc1oc(C)c(C(=O)N(C)Cc2ccccc2N2CCOCC2)c1C,1.790636962
|
| 139 |
+
N#Cc1ccc(COc2ccccc2C#N)cc1,0.23299611
|
| 140 |
+
O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1,1.183839037
|
| 141 |
+
CC(C)(C(=O)NCc1ccccn1)c1ccccc1,1.889805752
|
| 142 |
+
O=C1CN(C(=O)c2cccc(Oc3cccc(C(F)(F)F)c3)c2)CCN1,1.591064607
|
| 143 |
+
OCCCCCn1cc(-c2ccccc2-c2ccco2)nn1,1.04453976
|
| 144 |
+
O=C(NCC1CCC1)c1ccc(-n2ccnc2)nn1,1.533263517
|
| 145 |
+
Cc1cnn(Cc2nnc(-c3ccccc3)s2)c1,1.352375495
|
| 146 |
+
Cc1ccc(CC(=O)NCc2cccc(C(=O)Nc3ccccc3)c2)cc1,-0.420216403
|
| 147 |
+
CCCNC(=O)c1ccnc(N(C)C)c1,1.580924976
|
| 148 |
+
N#Cc1cccc(NC(=O)C2CCC2)c1,1.528402438
|
| 149 |
+
CC(C)c1noc2nc(C3CC3)cc(C(=O)N3CC[C@H](N)C3)c12,1.532244644
|
| 150 |
+
Cc1ccc(C(=O)Nc2ncccc2C)s1,1.5774918
|
| 151 |
+
O=C(CN1CCSC1=O)Nc1ccccc1F,1.500236475
|
| 152 |
+
Cc1cccc(OCCCNc2cc(Cn3c(C)nc4ccccc43)nc(N)n2)c1,1.549983611
|
| 153 |
+
Cc1nc2cc(NC(=O)CCc3c(C)noc3C)ccc2o1,1.592509848
|
| 154 |
+
Cc1nc(Cl)cc(Nc2ccc3c(c2)N(C)C(=O)CO3)n1,1.477555332
|
| 155 |
+
O=C(NCCNc1ncccc1C(F)(F)F)c1cnc2ccccn2c1=O,1.823474229
|
| 156 |
+
COc1ccc(C(=O)N(C)Cc2nccn2C)c(F)c1,1.720242018
|
| 157 |
+
O=C(Nc1ccn(-c2ncccc2Cl)n1)c1csnn1,1.454692449
|
| 158 |
+
CCn1ncc(CN2CCC(c3nc(N(C)C)ncc3-c3ccc(OC)cc3)CC2)c1C,1.720737977
|
| 159 |
+
COc1ncccc1CNc1ncnc2c1cnn2C,1.668479103
|
| 160 |
+
C[C@@H](/C=C\C(F)(F)F)Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O,1.326335861
|
| 161 |
+
CCSCc1nc(N)c2ccccc2n1,1.4827307
|
| 162 |
+
N#Cc1ncn(Cc2ncc(-c3ccccc3)s2)c1C#N,1.647871765
|
| 163 |
+
COc1cccc(CN2CCC(Cc3ccc(-c4cccnc4)cc3)(C(N)=O)CC2)c1,1.848804701
|
| 164 |
+
CC(C)Cn1c(=O)[nH]c(=O)c2c1nc1n2CCCCC1,1.797059695
|
| 165 |
+
O=C1NCCN(C(=O)c2ccc3nccn3c2)C1c1ccccc1C(F)(F)F,1.84260924
|
| 166 |
+
Cc1ccccc1N1C(=O)c2ccc(C(=O)NC(C)(C)C)cc2C1=O,1.69818757
|
| 167 |
+
Cc1cccc(NC2CCN(Cc3ccncc3)CC2)n1,1.575187845
|
| 168 |
+
CC(C)(C)c1ccc(C2=NC3(CCNCC3)NC2=O)cc1,1.653694795
|
| 169 |
+
CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1,0.041392685
|
| 170 |
+
O=C(C1CCCN(c2cnccn2)C1)N1CCc2ccccc2C1,1.725911632
|
| 171 |
+
Cc1nccc(-c2cccc(-n3ccnc3C(C)C)c2)n1,1.606381365
|
| 172 |
+
COCCc1nc(-c2cnc(C3CC3)nc2)n(Cc2ccc(F)cc2)n1,1.532372134
|
| 173 |
+
Cc1ccc(NC(=O)c2nn(-c3ccccc3)nc2C)cc1,-0.537602002
|
| 174 |
+
CC1(c2nnc(-c3cc(-c4ccccc4)n[nH]3)o2)CCOCC1,1.263636069
|
| 175 |
+
CCN1C(=O)C(=O)N(Cc2sc3ccccc3c2Cl)C1=O,-0.522878745
|
| 176 |
+
Cc1nonc1C(=O)NCCc1c[nH]c2cccc(C3(O)CCOCC3)c12,1.786751422
|
| 177 |
+
N#Cc1ccsc1NC(=O)c1ccccn1,0.771587481
|
| 178 |
+
Nc1cnn(CC(=O)N2CCCCC2)c1,1.561339941
|
| 179 |
+
O=C(NCCc1ccc(O)c(O)c1)Nc1ccccn1,1.67660217
|
| 180 |
+
CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(OS(=O)(=O)C(F)(F)F)c3n2)COC1,-0.397940009
|
| 181 |
+
Cc1cc(C)c(CC(=O)N2CC(CO)C2)c(C)c1,1.665956029
|
| 182 |
+
Cn1cnnc1CNc1ccccc1C#N,1.526726867
|
| 183 |
+
C#CCNC(=O)c1ccc(OC)c(OC)c1,1.42975228
|
| 184 |
+
O=C(CCNc1ncccn1)N1CCc2ccccc2C1,1.545059585
|
| 185 |
+
CCOc1ccc(CC(=O)NCCn2cccnc2=O)cc1,1.835817354
|
| 186 |
+
O=C(c1cc(-c2ccccc2)[nH]n1)N1CCc2ccccc21,-0.075720714
|
| 187 |
+
CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(C)=O)cc1,-0.346787486
|
| 188 |
+
O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1,1.704150517
|
| 189 |
+
OC[C@H](Nc1cncc(-c2ccc3[nH]ncc3n2)c1)c1ccccc1,1.514149134
|
| 190 |
+
O=C(NCc1cccnc1)c1cnn(-c2ccccc2)c1,1.583198774
|
| 191 |
+
Cc1ccc([C@@H]2N[C@@H](Cc3ccccc3)C(=O)N2C)o1,1.726727209
|
| 192 |
+
Clc1cccc(CNc2nc(C3CC3)no2)c1,1.466719372
|
| 193 |
+
Cc1noc(C(C)C)c1C(=O)Nc1ccccn1,1.765445018
|
| 194 |
+
CC(C)(C)Nc1cc(NCC2CCOCC2)c2ncc(-c3ccc(C(=O)NC4CC4)cc3)n2n1,-0.397940009
|
| 195 |
+
CC(=O)Nc1cccc(OC(=O)N2CCOCC2)c1,1.753812784
|
| 196 |
+
N#Cc1cc(-c2ccccc2)sc1N,0.477121255
|
| 197 |
+
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,1.780605306
|
| 198 |
+
CN1CCC(C(=O)N2CCC(c3cc(C(F)(F)F)c4c(n3)CCNC4=O)CC2)CC1,1.718501689
|
| 199 |
+
N#Cc1c(N)nc(-c2ccccc2)nc1C(F)(F)F,-0.721246399
|
| 200 |
+
CCn1c(SC)nnc1C1CCN(C)CC1,1.615107987
|
| 201 |
+
CC(C)(C)c1ccc(CN2CCC(C(N)=O)CC2)cc1,1.679064318
|
| 202 |
+
c1ccc(OCc2cc(CC3(NCc4cnc5ccccc5c4)COC3)no2)cc1,1.117271296
|
| 203 |
+
O=C(Nc1nc2ccccc2[nH]1)C1CCCCC1,0.388278863
|
| 204 |
+
O=c1[nH]c2ccccc2n1C1CCN(Cc2nc(-c3ccsc3)no2)CC1,0.763427994
|
| 205 |
+
Cc1nn(C)c(C)c1CCC(=O)N1CCCc2ncccc21,1.733999287
|
| 206 |
+
CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)COc2ccccc2Cl)CC1,1.290034611
|
| 207 |
+
Nc1ccc(Cl)c(NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2)c1,1.147985321
|
| 208 |
+
CCOc1ccc(Nc2ncccc2C#N)cc1,0.965201701
|
| 209 |
+
COc1ccccc1-c1nnc([C@H]2CCN(Cc3ccccc3C)C2)o1,1.568788212
|
| 210 |
+
CCc1noc(CN2CCCN(C(C)=O)c3ccccc32)n1,1.743823222
|
| 211 |
+
Cc1ccc2cccc(OCC(=O)N(C)c3ccccc3)c2n1,1.740125737
|
| 212 |
+
CC(C)c1noc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)n1,1.72427587
|
| 213 |
+
Cn1cc(CN2CCN(c3ccccc3O)CC2)c(-c2ccncc2)n1,1.520876382
|
| 214 |
+
CCn1cnnc1C1CCCN(c2ncnc3sc(-c4ccccc4)cc23)C1,1.540954809
|
| 215 |
+
CN(C)c1nc(N)nc(Sc2ccccc2)n1,0.492760389
|
| 216 |
+
Cc1cc2nc(CCC(=O)N3CCC(c4ccc(C(=O)N(C)C)c(N)n4)CC3)[nH]c2cc1C,1.59835271
|
| 217 |
+
N#Cc1ccc(N2CCc3c(ncn3C3CC3)C2)nc1,1.658202253
|
| 218 |
+
CN1CCN(CCOc2ccccc2N)CC1,1.580810973
|
| 219 |
+
Cc1ccc(NC(=O)c2cccc3cccnc23)cc1,0.755874856
|
| 220 |
+
Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)cn1,-0.698970004
|
| 221 |
+
Cc1nc([C@H]2CC[C@H](CNC(=O)CN3CCC(c4ccccc4)CC3)CC2)ccc1C(N)=O,1.846027675
|
| 222 |
+
O=C(CCc1cccs1)Nc1ccc(N2CCCC2)cn1,0.071882007
|
| 223 |
+
CCCn1ncc2[nH]c(-c3cc(Cn4cncn4)c(C)cc3C)nc21,1.526468512
|
| 224 |
+
Cc1ccc(F)cc1CNc1cc(C(=O)N(C)C)ccn1,1.676053125
|
| 225 |
+
Cc1cccn(Cc2cccc(F)c2)c1=O,1.377488383
|
| 226 |
+
Cc1ccc(CN(C)c2ncnc3c2cnn3C)o1,1.612041745
|
| 227 |
+
NC(=O)Cc1nc(-c2ccc(Cl)cc2Cl)cs1,1.613313161
|
| 228 |
+
CCc1ncc2c(n1)CN(c1ccnc(-c3ccccc3)n1)CC2,1.542576476
|
| 229 |
+
CCc1noc(-c2ccc(CCN)cc2)n1,1.644241586
|
| 230 |
+
O=C(c1ccncc1)N1CCC(c2cnccn2)CC1,1.786467477
|
| 231 |
+
O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl,1.11058971
|
| 232 |
+
Nc1ccccc1OCCn1ccnc1,1.391993072
|
| 233 |
+
Cc1nnc(N2CC[C@H](O)C2)c(C#N)c1C,1.494711025
|
| 234 |
+
CC(C)(C)c1nnnn1CC(=O)NC12CC3CC(CC(C3)C1)C2,1.412292509
|
| 235 |
+
COc1ccc(-c2csc(CC(N)=O)n2)cc1,1.495544338
|
| 236 |
+
Cc1csc(Nc2ccc(C#N)cc2)n1,1.582063363
|
| 237 |
+
COc1cccc(NC(=O)CNc2cccc(-c3ccnc(C)n3)c2)c1,1.702861171
|
| 238 |
+
CCc1nc(CN2C(=O)COc3ccc(F)cc32)cs1,1.320354033
|
| 239 |
+
CN1CCCN(C(=O)NCCOc2ccc3c(c2)OCO3)CC1,1.844849801
|
| 240 |
+
COC(=O)Nc1ccc(Oc2nc3ccccc3o2)cc1,1.346352974
|
| 241 |
+
CCc1ccc(NC(=O)C2CCN(c3ccc4nncn4n3)CC2)cc1,0.06069784
|
| 242 |
+
NC(=O)Cn1nnc(-c2ccccc2F)n1,1.062581984
|
| 243 |
+
c1ccc(Cc2ccccc2-c2nnc(-c3cccnc3)o2)cc1,-0.657577319
|
| 244 |
+
Cc1cnn(CC2CC2)c1NC(=O)/C=C/c1ccccc1,1.514547753
|
| 245 |
+
Cc1cc(Nc2ccc3c(c2)oc(=O)n3C)nc(C2CC2)n1,0.727541257
|
| 246 |
+
CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1,1.344392274
|
| 247 |
+
Cc1nn(Cc2csc(-c3cccs3)n2)c(N)c1C#N,1.597695186
|
| 248 |
+
O=C(Nc1nc2ccccc2[nH]1)c1cc(-c2ccccc2)nc2ccccc12,-0.346787486
|
| 249 |
+
Cc1cc(C)nc(NC(=O)N(C)C2CCC2)c1,1.615213335
|
| 250 |
+
COc1cccc(-n2c(S)nnc2COc2cccc3ccccc23)c1,-0.585026652
|
| 251 |
+
CCn1cc(NC(=O)c2ccccc2C)cn1,1.507451061
|
| 252 |
+
Cc1ccc(-c2nc(C(=O)N3CCc4ccccc4C3)cs2)o1,1.555698895
|
| 253 |
+
C=CCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1,0.350248018
|
| 254 |
+
CC(C(=O)N1CCc2sccc2C1)N1CCCN(c2ccccc2C#N)CC1,1.408239965
|
| 255 |
+
Fc1ccccc1CNc1nc(-c2ccccc2)no1,0.545307116
|
| 256 |
+
CN(CC1(O)CCCC1)c1ncccn1,1.51308436
|
| 257 |
+
c1cnc(NCCc2cccc3cccnc23)nc1,1.567731963
|
| 258 |
+
Cc1cc(NC(=O)c2ccc(Cl)cc2F)no1,0.84509804
|
| 259 |
+
CCc1nnc(NC(=O)c2ccc3cc(OC)ccc3n2)s1,0.620136055
|
| 260 |
+
O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,1.773786445
|
| 261 |
+
Fc1ccc(-c2cc(C3CCNCC3)ccn2)cc1,1.613101517
|
| 262 |
+
CCc1nc(CC)n(Cc2nc(C)cs2)n1,1.554731377
|
| 263 |
+
Cn1cc(C(=O)O)c(C2CCCCC2)n1,1.526726867
|
| 264 |
+
C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(Br)cc1,0.58546073
|
| 265 |
+
CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,1.068185862
|
| 266 |
+
O=C(NCc1nnc2c(O)nccn12)C1CCCC1,1.621591676
|
| 267 |
+
CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,1.724521627
|
| 268 |
+
Cc1ccc(NC(=O)c2c([O-])n(-c3ccc(C)cc3)n[n+]2Cc2ccccc2)cc1,-0.677780705
|
| 269 |
+
CCCNC(=O)c1c(C)nn(-c2ccccc2)c1C,1.487703863
|
| 270 |
+
CC(C)CC(=O)NCC(=O)N1CCCC1,1.788945727
|
| 271 |
+
CCN(Cc1ccccc1)C(=O)c1cccnc1N,1.564666064
|
| 272 |
+
N#Cc1cccnc1NCCc1cn2c(n1)CCCC2,1.719497017
|
| 273 |
+
Cc1ccc(-n2ccnc2-c2ccoc2)c2cccnc12,1.297979244
|
| 274 |
+
CCn1nnc2cc(C(=O)Nc3cccc(C#N)c3)ccc21,0.0
|
| 275 |
+
c1ccc(-c2noc(NC3CC3)n2)cc1,1.451786436
|
| 276 |
+
CNCCN1CCC(OCc2ccccc2)CC1,1.740678425
|
| 277 |
+
C#CCNC(=O)c1ccc2c(c1)OCO2,1.415474168
|
| 278 |
+
Cc1ncsc1C(=O)N1CCCCC1c1nc(N(C)C)ncc1-c1cccc(Cl)c1,1.260071388
|
| 279 |
+
Cc1noc(C)c1CS(=O)(=O)Cc1cccc2c1OCCO2,1.726727209
|
| 280 |
+
Cc1nnc(N2CCCSCC2)c(C#N)c1C,1.373463722
|
| 281 |
+
NC(=O)Cn1cc(-c2ccc(F)cc2)cn1,1.446692466
|
| 282 |
+
CC(C)C(=O)Nc1ncn(Cc2cccnc2)n1,1.579669294
|
| 283 |
+
CC(C)(O)CNc1ncc(-c2ccnc(Nc3ccnc(Cl)c3)n2)c(CC2CC2)n1,1.341236623
|
| 284 |
+
COc1ccc(C2=N/C(=C/c3cc4ccccc4n3C(C)=O)C(=O)O2)cc1,0.369215857
|
| 285 |
+
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,0.565257343
|
| 286 |
+
CN(CCC1CCCCC1)C(=O)c1ccon1,1.84460142
|
| 287 |
+
c1ccc(-n2ncc3c(-n4ccnc4)ncnc32)cc1,0.696356389
|
| 288 |
+
O=C(Nc1nc2ccccc2[nH]1)C1CC1c1ccccc1,0.041392685
|
| 289 |
+
Cc1cc(C)nc(CNC(=O)CC2CCNCC2)n1,1.744605875
|
| 290 |
+
CCN(CC)C(=O)c1ccc(NC(C)=O)cc1,1.539076099
|
| 291 |
+
Cc1ccc2[nH]c(C3CCN(C)CC3)nc2c1,1.757851344
|
| 292 |
+
CN1CC(=O)N(CCOc2ccccc2)C1=O,1.36267093
|
| 293 |
+
CCc1cc2c(N3CCN(Cc4nccn4C)CC3)ncnc2s1,1.82445127
|
| 294 |
+
CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,1.103119254
|
| 295 |
+
CC(C)(C)n1ncc(C(=O)N2CCCn3ncnc32)c1C(F)(F)F,1.664453929
|
| 296 |
+
Cc1ccccc1OC1CCN(C(=O)Nc2ccc3c(c2)ncn3C)CC1,1.427161403
|
| 297 |
+
O=C(NCCc1ccc2c(c1)OCO2)N1CCc2sccc2C1,1.658488381
|
| 298 |
+
COc1ccc(-c2nc(C3CCN(C(=O)c4sc(C)nc4C)CC3)[nH]c2C(N)=O)cc1,1.790918195
|
| 299 |
+
O=C(c1ccc(-n2cccn2)nc1)N1CCN(c2ccccc2O)CC1,1.62838893
|
| 300 |
+
C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)ccc1C,-0.522878745
|
| 301 |
+
Cn1nccc1CC1CCN(C2CCCC2)CC1,1.41763774
|
| 302 |
+
CCCCCCCCc1ccc2c(c1)CC[C@@H](C(N)(CO)CO)C2,-0.091514981
|
| 303 |
+
c1ccc(Cc2cccc3cc4c(nc23)OCCNC4)cc1,1.679609572
|
| 304 |
+
CC(C)(O)C(=O)N1CCC(c2ccc3c(NCc4ccccc4F)n[nH]c3n2)CC1,1.464936429
|
| 305 |
+
CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12,1.479143248
|
| 306 |
+
O=C(Nc1nccs1)C1CCN(C(=O)CN2CCc3ccccc32)CC1,1.710709566
|
| 307 |
+
CSCc1csc(NC(C)=O)n1,1.444981112
|
| 308 |
+
O=C(Cc1cccc2ccccc12)NCc1ccc(N2CCCC2=O)cc1,1.149834697
|
| 309 |
+
Cc1cc(NC(=O)CCc2cnn(C)c2)c2ccccc2n1,1.635282638
|
| 310 |
+
C=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C,1.770115295
|
| 311 |
+
CCONC(=O)c1cnn(-c2cccc(Cl)c2)c1,1.613101517
|
| 312 |
+
O=C(CN1CCSC1=O)N1CCN(Cc2sc3ccccc3c2Cl)CC1,1.735199548
|
| 313 |
+
O=C1CCCN1CCc1nc(-c2ccc3[nH]c(=O)oc3c2)cs1,1.770778396
|
| 314 |
+
Cc1ccc(C)c(S(=O)(=O)N2CCCN(C3CCC3)CC2)c1,1.762453482
|
| 315 |
+
CC(C)CNc1nnc(SCc2ccncc2)s1,1.680788612
|
| 316 |
+
Cn1ccc(NC(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)n1,1.627263417
|
| 317 |
+
CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CS(=O)(=O)O,1.683047038
|
| 318 |
+
c1nc(Nc2ccc3c(c2)OCCCO3)c2sccc2n1,1.707229419
|
| 319 |
+
c1ccc(-c2n[nH]c(C3CCN(c4cnc5ccccc5n4)CC3)n2)cc1,0.792741786
|
| 320 |
+
CNC(=O)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1,1.703377369
|
| 321 |
+
N#Cc1cc(F)c(N2CCN(CCO)CC2)c(F)c1,1.615739689
|
| 322 |
+
COc1cc(CN2CCC(c3ccnc(C)n3)CC2)ccc1F,1.851441815
|
| 323 |
+
Cn1c(NC(=O)c2ccn(COc3ccccc3)n2)nc2ccccc21,0.763427994
|
| 324 |
+
CC(C)C(=O)N1CC(Cc2nccc3ccn(C)c23)C1,1.79719827
|
| 325 |
+
CSc1ccc(NC(=O)Cn2nc(C3CC3)ccc2=O)cc1,0.67669361
|
| 326 |
+
O=C1NC2(CCCC2)C(=O)N1Cc1ccccc1F,1.648750213
|
| 327 |
+
CC(C)(C)c1ccc(=O)n(CC2CN(CC3(O)CCCC3)C2)n1,1.660391098
|
| 328 |
+
CN(C)C(C)(C)CNc1ncnc2ccccc12,1.59206567
|
| 329 |
+
O=C(CCCc1nnc(-c2ccccc2)o1)Nc1cccc2ccccc12,0.117271296
|
| 330 |
+
O=C(COc1ccc2oc3c(c2c1)CCCC3)N1CCOCC1,1.633165354
|
| 331 |
+
CC(=O)Nc1ccc(O)cc1,1.442479769
|
| 332 |
+
O=C(NCCc1ccccc1)c1cnccn1,1.771293443
|
| 333 |
+
O=C(OCc1cc(Cl)ccn1)c1ccc2[nH]c(C(F)F)nc2c1,1.544440137
|
| 334 |
+
N#CC1(C(=O)N2CCN(Cc3ccccn3)CC2)CCCCC1,1.716587578
|
| 335 |
+
COc1cccc(OCCCn2cncc2-c2cc3c(cc2C)n(C)c(=O)n3C)c1,1.743274524
|
| 336 |
+
O=C1/C(=C2/CCCCCN2)C(Nc2ccccc2)=NN1c1ccccc1,-0.26760624
|
| 337 |
+
COc1ccccc1C(=O)Nc1cccc(-c2ccnc(C)n2)c1,1.666705136
|
| 338 |
+
CN1CCN(C(=O)C2(NC(=O)c3cc(Cl)c4c(c3)OCO4)CCCC2)CC1,1.897682062
|
| 339 |
+
O=C(CSC1CCCC1)NCCn1nc2c(cc1=O)CCCC2,1.783832143
|
| 340 |
+
N#Cc1nncn1CC(=O)Nc1ccc2ccccc2c1,1.357172258
|
| 341 |
+
Cc1cc(Cl)c(OCCCN2CCNCC2)c(Br)c1,1.566437492
|
| 342 |
+
COc1cc(C(=O)O)c(N)c(OC)c1OC,1.73183042
|
| 343 |
+
CCCc1nc2nc(C)c(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)c(O)n2n1,1.64246452
|
| 344 |
+
CC(=O)c1ccc(OCCCCN2CCCC2)cc1,1.559667278
|
| 345 |
+
C#CCNC(=O)CCc1c(C)nn(C)c1C,1.784831178
|
| 346 |
+
O=C(NCC1(c2ccccc2)CC1)c1cccnc1,1.614897216
|
| 347 |
+
Cn1cc(NC(=O)[C@@H]2CCCCN2C(=O)OC(C)(C)C)cn1,1.827692289
|
| 348 |
+
COCCN(Cc1cccs1)Cc1cccc(C)c1O,0.021189299
|
| 349 |
+
NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1,-0.602059991
|
| 350 |
+
Cc1nnc(-c2ccccc2-c2c[nH]nc2C)s1,1.490239485
|
| 351 |
+
Cn1ccc2c(NC(=O)N3CCCN(C(=O)Oc4ccccc4)CC3)cccc21,1.856608068
|
| 352 |
+
COc1cccc(-c2nnn(-c3ncnc4sc5c(c34)CCC5)n2)c1,-0.585026652
|
| 353 |
+
CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12,1.710963119
|
| 354 |
+
CCC(C)(C)c1ccc(Oc2ccc(NC(=O)Nc3ccccc3OC)cc2)cc1,-0.366531544
|
| 355 |
+
N#Cc1ccc(Cn2cncn2)c(F)c1,1.42373725
|
| 356 |
+
Cc1noc2ncc(C(=O)Nc3nc(C4CC4)cs3)cc12,1.06069784
|
| 357 |
+
Cc1cccc(NCC2CCN(C(=O)c3ccccc3)CC2)n1,1.454692449
|
| 358 |
+
COc1cc(CN(C)C(=O)Nc2cccc(C)c2C)ccc1O,1.714497409
|
| 359 |
+
COc1cc2c(cc1OC)CN(C(=O)C1CCCN(S(=O)(=O)c3ccc(F)cc3)C1)CC2,0.848189117
|
| 360 |
+
COc1cc(Nc2cc(-c3cccc(C#N)c3)ccn2)ccc1N1CCN(C)CC1,1.660865478
|
| 361 |
+
CC(=O)N1CCC(c2ccccn2)CC1,1.684126926
|
| 362 |
+
CCCN1CCn2nc(-c3nc4cc(OC)ccc4[nH]3)cc2C1,1.603252662
|
| 363 |
+
O=C1CCC(=O)N1Cc1nc(C23CC4CC(CC(C4)C2)C3)cs1,1.630936119
|
| 364 |
+
Cc1noc(C)c1CC(=O)N1CCc2[nH]c3ccc(Br)cc3c2C1,0.11058971
|
| 365 |
+
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCO3)cc1,-0.356547324
|
| 366 |
+
COc1ccc(-c2nnc3nn(C)c(=O)n3c2-c2ccc(OC)cc2)cc1,-0.602059991
|
| 367 |
+
O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(F)cc1Cl,0.712649702
|
| 368 |
+
O=C(NCc1cccc(F)c1)c1[nH]nnc1-c1ccccc1,1.321184027
|
| 369 |
+
Cc1cc(CN(C)Cc2cscn2)no1,1.457124626
|
| 370 |
+
O=C(NCCc1ccc2c(c1)OCO2)Nc1ccncc1,1.667452953
|
| 371 |
+
O=C(CC1CCCC1)NCc1nnc2n1CCC2,1.498586209
|
| 372 |
+
CCCN(Cc1ccccc1)C(=O)CC1(N)CCC1,1.7513561
|
| 373 |
+
O=C(CN1C(=O)CCC1=O)Nc1ccc(F)c(F)c1F,1.698970004
|
| 374 |
+
Cc1nnc(CN(C)CC(C)Oc2ccc(Cl)c(Cl)c2)n1C,1.51851394
|
| 375 |
+
CC(=O)NC1(C(=O)N2CCCN(c3cccnn3)CC2)CCCCC1,1.683587318
|
| 376 |
+
NC(=O)CC1CCN(c2ncccn2)CC1,1.765072201
|
| 377 |
+
CCc1cc2c(Nc3cnn(CC)c3)ncnc2s1,1.633670406
|
| 378 |
+
Brc1cnc2ccccc2c1,-0.033858267
|
| 379 |
+
Cc1nnc(-c2ccccc2NCc2ccsc2)o1,-0.031517051
|
| 380 |
+
O=C(CSc1nnc(-c2cccs2)[nH]1)N1CCCCCC1,1.441066407
|
| 381 |
+
Cc1nc(CCN2C(=O)NC(C)(C)C2=O)cs1,1.503109437
|
| 382 |
+
CCc1oc2c(-n3cnnc3)cccc2c1C,1.354108439
|
| 383 |
+
CCOCC(=O)N1CCC2(CCc3ccccc3O2)CC1,1.533263517
|
| 384 |
+
CCn1c(COC(=O)c2ccc(C)s2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21,0.017033339
|
| 385 |
+
Cc1cccc(Nc2ccc(C3CCN(C(=O)c4cc5cc(F)ccc5n4C)CC3)nc2)n1,-0.721246399
|
| 386 |
+
CN(CC(=O)N(C)C)Cc1cc(C#N)ccc1F,1.548389418
|
| 387 |
+
Cn1c(CNC(=O)Cc2cccc3ccccc23)nc2ccccc21,1.002166062
|
| 388 |
+
CN(CCc1ccccc1)C(=O)CC#N,1.51201697
|
| 389 |
+
N#CC1(NC(=O)C2CCCCCC2)CC1,1.523095838
|
| 390 |
+
O=C(CC1CCNCC1)NCCc1ccccc1F,1.767081621
|
| 391 |
+
Cc1nc2ncccn2c1C(=O)N(CC#Cc1ccccc1)C1CCCC1,1.632760888
|
| 392 |
+
Cc1ccc(-c2nc(NCc3ccco3)ncc2-c2cc(C)no2)cn1,1.012837225
|
| 393 |
+
CCCc1cc(N2CCc3c(nc(C4CC4)n3C)C2)n2ncnc2n1,1.726482697
|
| 394 |
+
O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1,-0.397940009
|
| 395 |
+
Cc1nn(-c2ccccc2)c(C)c1CN,1.305995883
|
| 396 |
+
Cc1sc2ncnc(N3CCC(C(=O)Nc4ccccn4)CC3)c2c1C,0.267171728
|
| 397 |
+
CC(=O)NC1(C(=O)N2CCCN(C3CC3)CC2)CCC(C)CC1,1.730701544
|
| 398 |
+
COc1ccc(CN2CCN(c3cc(C)nc(N)n3)CC2)cc1OC,1.729002709
|
| 399 |
+
COc1ccc(F)c(CN2CCC(Cc3noc(C)n3)CC2)c1,1.841422044
|
| 400 |
+
Nc1nncc(-c2ccccc2OC(F)F)n1,1.590061231
|
| 401 |
+
COc1ccc(-c2nn3c(-c4ccco4)nnc3c3ccccc23)cc1,-0.744727495
|
| 402 |
+
CCc1nnc2n1CCN(C(=O)c1ccccc1Oc1cccnc1)C2,1.637289548
|
| 403 |
+
C[C@@H]1CN(C(=O)CC(c2ccccc2)c2ccccc2)C[C@H](C)O1,1.718667735
|
| 404 |
+
COC1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1,1.853576544
|
| 405 |
+
CC1Cc2ccccc2N1C(=O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.738780558
|
| 406 |
+
COc1ccc(C(=O)N2CCCC2)cc1NC(=O)c1cc(F)c(F)c(F)c1F,1.642860053
|
| 407 |
+
Cc1c(Cl)ccc2cc3n(c12)[C@@H](C)CNC3=O,1.522444234
|
| 408 |
+
O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1F,1.288919606
|
| 409 |
+
c1cc2c(N3CCNCC3)nc(-c3ccnc(NC4CCCCC4)c3)cc2cn1,1.600537294
|
| 410 |
+
CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O,1.578524605
|
| 411 |
+
COc1ccc(OC)c(N/C=C2\C(=O)Oc3ccccc3C2=O)c1,-0.15490196
|
| 412 |
+
Clc1ccc2c(Oc3cccnc3)ncnc2c1,1.5984622
|
| 413 |
+
COc1ccc(C(C)(C)C)cc1NC(=O)C1(C#N)CCCC1,-0.522878745
|
| 414 |
+
Cc1cccc(-n2cnnc2CCCN2CCOCC2)c1,1.544440137
|
| 415 |
+
O=C(c1noc2c1CCCC2)N1CCN(c2ncccn2)CC1,1.726727209
|
| 416 |
+
Cc1n[nH]c(C)c1Cc1ccc(NCCC(C)C)cc1,1.167612673
|
| 417 |
+
CCCCc1c(C)[nH]c2nc(N(Cc3cccs3)C(C)=O)nn2c1=O,1.591064607
|
| 418 |
+
c1ccc(-c2ccc(CN3CCCCCCC3)cc2)cc1,0.977723605
|
| 419 |
+
O=C(NCC1CC1)c1cncn1-c1ccc(F)cc1,1.717670503
|
| 420 |
+
c1cnc(N2CC(c3nc4ccccc4[nH]3)C2)nc1,1.544440137
|
| 421 |
+
CCCn1c(=O)n(Cc2ccc(C#N)cc2F)c2ccccc21,1.168497484
|
| 422 |
+
O=C(CSC1CCCC1)N1CCC(Cn2cccn2)CC1,1.80140371
|
| 423 |
+
CN(C)Cc1cccc(N/C(=C2\C(=O)Nc3cc(C(=O)N(C)C)ccc32)c2ccccc2)c1,1.817300878
|
| 424 |
+
Nc1nc(-c2ccccc2)c(C(=O)Nc2ccc(Cl)c(Cl)c2)s1,-0.301029996
|
| 425 |
+
CN(CC(=O)NC1CC1)C(=O)C1C2CC3CC(C2)CC1C3,1.705692697
|
| 426 |
+
COc1ccc(-c2csc(CC(N)=O)n2)cc1Br,1.574609941
|
| 427 |
+
COc1ccccc1N1CCN(c2nc(-c3ccc(F)cc3)cc(=O)[nH]2)CC1,-0.698970004
|
| 428 |
+
O=C(CSC1CCCC1)N1CCC(n2ccnn2)CC1,1.591732239
|
| 429 |
+
CN(C)c1cnn(CCC(C#N)(c2ccccc2)c2ccccc2)c(=O)c1,1.346744055
|
| 430 |
+
CNC(=O)c1sc2ncccc2c1[C@H]1CC[C@H](CNC(=O)CCc2ccccc2)CC1,1.790496277
|
| 431 |
+
CCCn1c(=O)c2c(nc3n2CCN3c2ccc(C)cc2)n(C)c1=O,-0.823908741
|
| 432 |
+
Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1,0.342422681
|
| 433 |
+
Fc1cncc(-c2cnc(NCc3ccc(Cl)c(F)c3)nc2)c1,0.505149978
|
| 434 |
+
O=c1[nH]c2ccccc2n1C1CCN(Cc2nnsc2Cl)CC1,0.991226076
|
| 435 |
+
FC(F)(F)COc1ccc(CN2CCc3c(cnn3-c3ccccc3)C2)nn1,1.716670976
|
| 436 |
+
Cc1nnc(NCCc2ccc3c(c2)OCO3)c(C#N)c1C,1.350248018
|
deployment/deployment_2/train.csv
ADDED
|
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|
| 1 |
+
SMILES,y
|
| 2 |
+
CCc1cc(NCc2cccc(OCCOC)c2)ncn1,1.691258358
|
| 3 |
+
Cc1noc(C2CCN(CCc3ccccc3)CC2)n1,1.8049568
|
| 4 |
+
CN(C)c1cccc(C2CCN(c3ncccn3)CC2)n1,1.22685757
|
| 5 |
+
CN1CCc2nc(NC(=O)c3cncn3-c3ccccc3)sc2C1,1.63748973
|
| 6 |
+
COc1ccc(C(=O)Nc2cc(-c3ccc(F)c(F)c3)no2)cc1,-0.455931956
|
| 7 |
+
c1ccc(CNc2nn3nnnc3c3ccccc23)cc1,-1.0
|
| 8 |
+
Cc1cc(C)nc(-n2nc(C)c(CC(=O)NC3CCCCCC3)c2C)n1,1.737192643
|
| 9 |
+
COc1ccc(OCC(=O)Nc2cccc(Cl)c2N2CCN(C(C)=O)CC2)cc1,0.672097858
|
| 10 |
+
Nc1nc(-c2ccccc2)nc2nc(C3CCCN(CC(=O)N4CCCC4)C3)ccc12,1.836165816
|
| 11 |
+
Cc1ccc(CN(C)C(=O)c2cn(Cc3ccccc3F)nn2)cc1,1.056904851
|
| 12 |
+
CCN(c1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1,0.146128036
|
| 13 |
+
Cc1cc(F)ccc1C(=O)NCc1ccc(O)c(O)c1,1.606918526
|
| 14 |
+
Cc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1,0.748188027
|
| 15 |
+
Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl,-0.721246399
|
| 16 |
+
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)C2C1,1.803115555
|
| 17 |
+
C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1,1.663229635
|
| 18 |
+
CCOc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)cc(Cl)c1OC,1.356599436
|
| 19 |
+
Cc1cc(NC(=O)C2CCN(c3ccncc3Cl)CC2)no1,1.462397998
|
| 20 |
+
Cc1cnc(C(=O)N[C@H]2CCOC[C@@H]2O)cc1Cc1ccc(-c2cscn2)cc1,1.791339704
|
| 21 |
+
c1ccc(OCc2nc3cc4ccccc4cc3[nH]2)cc1,-0.537602002
|
| 22 |
+
CON(C)C(=O)CCc1c(C)nn(C)c1C,1.534026106
|
| 23 |
+
COCCNc1ncnc2ccsc12,1.610127613
|
| 24 |
+
CC(=O)N1CCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2F)CC1,1.872447648
|
| 25 |
+
O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1Cl,1.041392685
|
| 26 |
+
CCc1cc2c(=O)[nH]c(-c3ccccn3)nc2s1,1.689885759
|
| 27 |
+
CC(C)NC(=O)c1cc(-c2ccccc2)n(-c2ccccn2)n1,1.73295637
|
| 28 |
+
Cc1ccc(NC(=O)CN2CCCC(c3nc4ccccc4o3)C2)cc1C,1.0
|
| 29 |
+
CCc1ccccc1-c1cn(CCc2cnccn2)nn1,1.441695136
|
| 30 |
+
O=C1Nc2ccccc2O[C@H]2C[C@@H]1N(Cc1cccnc1)C2,1.974741905
|
| 31 |
+
Cc1cc(F)ccc1NC(=O)c1cccc2cccnc12,-0.356547324
|
| 32 |
+
COc1cc(CNC(=O)NC2CCCCC2)cc(OC)c1O,1.892150278
|
| 33 |
+
CN1CCC(NC(=O)COc2ccc(C#N)cc2)CC1,1.546295835
|
| 34 |
+
CC(c1nnc(-c2cccs2)o1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.755112266
|
| 35 |
+
Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12,0.880813592
|
| 36 |
+
CCNC(=O)N1CCC(c2nc(-c3ccccc3)no2)CC1,1.722551662
|
| 37 |
+
O=C(CC1CCCC1)NCc1ccncc1,1.763278211
|
| 38 |
+
Cc1cccc(OC2CN(C(=O)Cn3c(C)nn(-c4ccccc4)c3=O)C2)c1,0.7084209
|
| 39 |
+
CCn1nc(C2CCCC2)nc1-c1ccncc1,1.431363764
|
| 40 |
+
CN(C)c1cc(CNc2ccc(C#N)cn2)ccn1,1.662568967
|
| 41 |
+
CC(=O)Nc1ccc2nc(C)cc(O)c2c1,1.587710965
|
| 42 |
+
Cc1nc(NC2(c3cccc(Cl)c3)CC2)c2c(C)noc2n1,1.616790486
|
| 43 |
+
Cc1nc(N2CCOc3ccccc3C2)c2cnn(C)c2n1,1.631849462
|
| 44 |
+
Cc1ccsc1CN(C)C(=O)[C@@H]1CCCN1C(=O)NC(C)C,1.624488363
|
| 45 |
+
COc1cc(F)c(NCC(=O)Nc2ccc(C)cc2)cc1OC,1.678062905
|
| 46 |
+
CS(=O)(=O)NCCc1ccc2c(c1)OCCO2,1.50758604
|
| 47 |
+
Cc1ccc2c(CC(=O)NCc3cccs3)coc2c1,0.786751422
|
| 48 |
+
CS(=O)(=O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1,1.561101384
|
| 49 |
+
CON(C)C(=O)c1cc2ccc(C(C)(C)C)cc2[nH]1,0.008600172
|
| 50 |
+
O=C(NCC1CC1)c1ccc(-n2ccnc2)nc1,1.654946227
|
| 51 |
+
CCCC(=O)Nc1ccc(C)c2ncccc12,1.700703717
|
| 52 |
+
Cc1noc2nc(-c3ccccc3F)cc(C(=O)O)c12,1.592287816
|
| 53 |
+
CC(=O)Nc1cc(CCC2CCNCC2)ccn1,1.707399831
|
| 54 |
+
CC#CCNc1ccc(-n2cnnn2)c(C)c1,1.28780173
|
| 55 |
+
O=C(c1cc(Oc2cccc(F)c2)nc2ccccc12)N1CCOCC1,1.206556044
|
| 56 |
+
CCOC(=O)c1c(C)[nH]c(CN(Cc2ccccc2)C(=O)c2ccccc2Cl)c1C,0.711807229
|
| 57 |
+
Cc1cc(C(=O)N2CCOC(C)(C)C2)cc(C)c1OCc1cccnc1,1.688864568
|
| 58 |
+
Cc1noc(NCc2cccc(-c3cccnc3)c2)n1,1.539327064
|
| 59 |
+
COc1ccc(OC)c(S(=O)(=O)Nc2cccc(CCc3ccccn3)c2)c1,1.599555591
|
| 60 |
+
CS(=O)(=O)N1CCC(Nc2ccc3ccc(F)cc3n2)CC1,1.722387094
|
| 61 |
+
CC#CC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1,0.431363764
|
| 62 |
+
CSCC(=O)N1CCN(C(=O)CSC)C2(CCCCC2)C1,1.703549298
|
| 63 |
+
Fc1ccc(F)c(-c2nc(C3CCOCC3)nn2-c2cccnc2)c1,1.545430829
|
| 64 |
+
CC(C)c1nc2c(n1C)CCN(C(=O)c1cccc(C(F)(F)F)c1F)C2,1.783903579
|
| 65 |
+
O[C@@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1,1.667452953
|
| 66 |
+
Nc1ccc(Oc2ccccc2F)nc1,1.408070286
|
| 67 |
+
N#Cc1ccc(CN2CC(n3cccn3)C2)cc1,1.562768543
|
| 68 |
+
O=C(NCc1cc(F)cc(F)c1)c1ccccn1,1.637189422
|
| 69 |
+
Cc1nc(C)c(C)c(NCc2cc(-c3ccc(F)cc3)no2)n1,1.573567773
|
| 70 |
+
O=C1NCCN(C(=O)c2ccncc2)C1c1ccccc1Cl,1.645422269
|
| 71 |
+
COc1ccc(-c2nc(CC(N)=O)sc2C)cc1.Cl,1.481442629
|
| 72 |
+
O=C([C@H]1CCCN(Cc2ccc(F)cc2)C1)N1CCc2ccccc2C1,1.699404082
|
| 73 |
+
Cc1cccc(NC2CCN(C(=O)OC(C)(C)C)CC2)c1,-0.070581074
|
| 74 |
+
CCCn1ncnc1-c1ccccc1SC,1.29841638
|
| 75 |
+
Clc1ccc(NCc2ccoc2)nn1,1.331629718
|
| 76 |
+
Cc1nnc(NC(C2CC2)C2CC2)c(C#N)c1C,0.877371346
|
| 77 |
+
COc1ccc(N2N=C(C)/C(=C(\C)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1,1.319314304
|
| 78 |
+
O=C(CCCc1ccc(F)cc1)N1CCN(c2ccccc2)C(=O)C1,1.692053365
|
| 79 |
+
Cc1ccnc(C2CCN(C3CCCC3)CC2)n1,1.205745541
|
| 80 |
+
CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CSc3cccc[n+]3[O-])cc2)cc1,-0.346787486
|
| 81 |
+
Cc1cccc(-c2ncc(CNCc3ccccc3-n3cccn3)cn2)c1,1.349277527
|
| 82 |
+
CNC(=O)c1ccc(N(C)C2CCC2)nn1,1.674585602
|
| 83 |
+
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)c(C(=O)C(F)(F)F)cn3CC(=O)N[C@@H](CC(C)C)C(=O)O)cc1,1.905256049
|
| 84 |
+
Cc1cc(C(=O)Nc2cccc(-c3cnco3)c2)c2c(C)nn(C)c2n1,0.941014244
|
| 85 |
+
CCN(C(=O)c1cc(NC(C)=O)ccc1F)C1CCCC1,1.688775655
|
| 86 |
+
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2,1.560862695
|
| 87 |
+
COc1cc(OCc2ccccn2)ccc1/C=C/c1cc(/C=C/c2ccc3cc[nH]c3c2)[nH]n1,-0.214670165
|
| 88 |
+
Cn1cc(NC(=O)c2ccccc2C(F)(F)F)cn1,1.576226137
|
| 89 |
+
N=C(N)N/N=C/c1c(Cl)cccc1Cl,1.701481636
|
| 90 |
+
C1CCN(c2nc(NC3CC3)nc(N3CCCCC3)n2)CC1,-0.207608311
|
| 91 |
+
O=C(c1ccc2oc(CCCc3ccccc3)nc2c1)N1CCC(Oc2cccnc2)CC1,1.385248682
|
| 92 |
+
CCOC(=O)N1CCC(C(=O)Nc2cccc(C)c2)CC1,1.750354089
|
| 93 |
+
O=C(Cn1ccnc1)NCc1ccccc1F,1.688063697
|
| 94 |
+
COc1ccc(OCc2nn3c(-c4ccc(OC)cc4)nnc3s2)cc1,-0.698970004
|
| 95 |
+
CC(C(=O)Nc1ccc(C(N)=O)cc1)N1CCCC(c2nc3ccccc3o2)C1,1.751663946
|
| 96 |
+
CN(C)C1(CNC(=O)N2CCCC(C)(C)CC2)CCOCC1,1.754806855
|
| 97 |
+
CCc1ncnc(N(C)Cc2ccc(N)nc2)c1F,1.542825427
|
| 98 |
+
COc1ccc(Nc2nc(N)nc(CN3CCN(Cc4ccccc4)CC3)n2)cc1,1.813647695
|
| 99 |
+
O=C(C1CCCN(c2ccc(Cl)nn2)C1)N1CCc2ccccc2C1,1.696793085
|
| 100 |
+
CC(C)c1ccc2c(c1)[C@H](NC(=O)Cn1ccnn1)CCC2,1.099335278
|
| 101 |
+
CCCNC(=O)C1(Cc2ccccn2)CCOCC1,1.930745328
|
| 102 |
+
Cc1sc(-c2ccccn2)nc1-c1ccc(NC(=O)C(C)C)cc1,0.149219113
|
| 103 |
+
C[C@@]1(c2ncncc2F)NC(=O)c2cc(-c3cn[nH]c3)ccc21,1.573741642
|
| 104 |
+
Cn1nc(-c2cn(Cc3ccc(CO)cc3)nn2)c2c(Cl)cccc21,1.283301229
|
| 105 |
+
COc1cc(/C=C/c2nccc(C#N)n2)ccc1F,0.514547753
|
| 106 |
+
CN(Cc1cnccn1)C(=O)c1cc(-c2ccc(F)cc2)on1,1.203848464
|
| 107 |
+
O=C(NCCc1ccc2c(c1)OCO2)C1CCCC1,1.624178926
|
| 108 |
+
C/N=C(\NC#N)NCCSCc1nc[nH]c1C,1.619093331
|
| 109 |
+
Nc1nc(N)c2c(Cl)c(Br)ccc2n1,1.391111614
|
| 110 |
+
CCN(C/C=C/c1ccc(F)cc1)Cc1nc(COC)no1,1.504742636
|
| 111 |
+
COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2,1.818225894
|
| 112 |
+
N#CCCN(C(=O)c1cccs1)C12CC3CC(CC(C3)C1)C2,0.857332496
|
| 113 |
+
Cc1cc(C)c(NC(=O)Cn2nnn(-c3cccs3)c2=O)c(C)c1,-0.113509275
|
| 114 |
+
Cn1cc(-c2ccnc(/C=C/c3ccc(F)cc3Br)n2)cn1,-0.167491087
|
| 115 |
+
COc1ccc(-c2nnc3ccc(C(F)(F)F)cn23)cc1OC(C)C,1.360025089
|
| 116 |
+
CN(C)CCN(Cc1ccccc1)C(=O)CCC(=O)Nc1ncc(-c2ccccc2)n1C,1.771954749
|
| 117 |
+
CCc1ccc(-c2nccn2CC(=O)Nc2ccc(C)cc2F)nc1,1.451325808
|
| 118 |
+
Clc1ccccc1CNCc1ccc2c(c1)OCCO2,1.389520466
|
| 119 |
+
Cc1ccc(NC(=O)CN(C)C(=O)c2ccccc2F)nc1,1.73239376
|
| 120 |
+
Fc1cccc(Oc2nnnn2-c2ccccc2)c1,1.116275588
|
| 121 |
+
COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CC(C)C)C(=O)O)nn1-c1ccnc2cc(Cl)ccc12,1.955976222
|
| 122 |
+
CCOC(=O)N1CCN(C(=O)Nc2cccc3c2CCCC3)CC1,1.712902125
|
| 123 |
+
Cc1ccc2nc(C)c(C(=O)NOCc3ccccc3)cc2c1,1.304490528
|
| 124 |
+
C=CCn1cnc2c(Cl)cc(-c3ccc(C(=O)NC4CC4)o3)cc21,1.520745472
|
| 125 |
+
Cc1cccc(Oc2ncccc2N)c1C,1.656385719
|
| 126 |
+
OCc1ccc(Cn2cc(-c3cc(F)ccc3-n3cccn3)nn2)cc1,1.538322333
|
| 127 |
+
CC(C)c1nnc(CN2CCN(c3ccccc3Cl)CC2)o1,1.704665185
|
| 128 |
+
CCCn1ncc2ccc(C3CCCN(CC(=O)N4CCCC4)C3)nc21,1.693726949
|
| 129 |
+
Fc1cccc(Cl)c1CNCCc1c[nH]c2ccccc12,1.683767261
|
| 130 |
+
O=C(NCc1ccc(F)cc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1,0.916980047
|
| 131 |
+
Cc1cc(F)ccc1NC(=O)Cn1cncn1,1.545925329
|
| 132 |
+
CSCc1noc(COc2ccc(F)cc2F)n1,1.238046103
|
| 133 |
+
COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CNCC[C@H]3O[C@@H]21,1.727785174
|
| 134 |
+
CC(=O)Nc1ccc(C(=O)N2CCCCC2c2nc(N)ncc2-c2ccc(Cl)cc2)cc1,1.761927838
|
| 135 |
+
O=C(NC1CC1)c1cccc2cccnc12,1.528788192
|
| 136 |
+
COc1cc(C#N)ccc1Oc1nc2ccccc2o1,0.939519253
|
| 137 |
+
CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1,1.780317312
|
| 138 |
+
Cc1cccc(NC(=O)c2ccc3ccccc3c2)n1,0.068185862
|
| 139 |
+
O=C(C1CC1)N1CCCC(C(=O)N2CCc3ccccc3C2Cc2ccccc2)C1,1.653694795
|
| 140 |
+
CN1CCCN(c2nc(C(F)(F)F)nc3cc4c(cc23)OCO4)CC1,1.636588184
|
| 141 |
+
COc1ccc2c(c1)CN(C(=O)c1cc(C3CC3)[nH]n1)CC2,1.13481437
|
| 142 |
+
C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12,1.614833965
|
| 143 |
+
Cc1ccc(S(=O)(=O)NC(=O)c2c(C)cc3n2CCn2c(C)ccc2-3)cc1,1.519827994
|
| 144 |
+
COCCS(=O)(=O)N1CCC2(Cc3ccccc3C2)C1,1.732634968
|
| 145 |
+
O=c1[nH]c2ccccc2n1C1CCN(Cc2nnc(-c3cc4c(s3)CCCC4)o2)CC1,0.389166084
|
| 146 |
+
CN(C)c1nc(-c2cccc(-c3ccccc3)c2)n[nH]1,-0.091514981
|
| 147 |
+
Cc1nnnn1CCN(C)c1ccccc1,1.048053173
|
| 148 |
+
COc1ccc2nc(C)nc(N3CC(O)(c4ccc(F)cc4)C3)c2c1,1.288472801
|
| 149 |
+
Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)O,1.409933123
|
| 150 |
+
Cn1ncc2c1CCc1sc(NC(=O)c3cccnc3)nc1-2,1.034227261
|
| 151 |
+
O=C1CCC(=O)N1CCN1CCCCc2ccccc21,1.746244872
|
| 152 |
+
Cc1nc(C#N)c(C#N)n1Cc1csc(-c2cccs2)n1,1.508529719
|
| 153 |
+
Cc1cc(C)cc(Oc2cc(C#N)ccn2)c1,0.98811284
|
| 154 |
+
COc1cccc(-c2nc(-c3cccnc3)n[nH]2)c1,1.355259906
|
| 155 |
+
CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)nc2O)c1C)C1CCOCC1,1.691965103
|
| 156 |
+
Cc1ccccc1OCCCNc1cc(Cn2c(C)nc3ccccc32)nc(N)n1,1.159567193
|
| 157 |
+
O=C(Nc1ccccc1)Nc1ccccc1,0.591064607
|
| 158 |
+
CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)COc2ccc(C(C)C)cc2)CC1,0.431363764
|
| 159 |
+
COc1ccc(C(=O)c2ccccc2)c(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1,1.693199145
|
| 160 |
+
Cc1cccc(OCCn2c(N)nc3ccccc32)c1,1.592398846
|
| 161 |
+
CON(C)C(=O)Cc1c(C)[nH]c2ccccc12,1.724029973
|
| 162 |
+
Cc1cc(C(=O)Nc2cccc3ncccc23)on1,1.656768779
|
| 163 |
+
Cc1cccc(C)c1OCC(=O)N(C)C1(C#N)CCC1,1.748730556
|
| 164 |
+
COc1ccc(CCn2c(C3CC3)n[nH]c2=O)cc1,1.452553063
|
| 165 |
+
COc1cccc(NC(=O)C2CNC2)c1,1.470116353
|
| 166 |
+
C[C@@H](c1ccc2ccc(O[C@H]3CC[C@@H](C(F)(F)F)CC3)c(C(F)(F)F)c2c1)N1C2CCC1CC(C(=O)O)C2,1.864511081
|
| 167 |
+
COc1ccc(-c2c(C)n[nH]c2C)cn1,1.167612673
|
| 168 |
+
O=C1N=C(N2CCCCN2)S/C1=C\c1ccc(F)cc1O,-0.045757491
|
| 169 |
+
Nc1nc2ccccc2nc1N1CCCC1,1.474944335
|
| 170 |
+
C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,1.75089392
|
| 171 |
+
Cc1ccc2c(c1)c1nc3ccccc3nc1n2CC(N)=O,-0.795880017
|
| 172 |
+
Cc1cc(Nc2ccccn2)cc(C2CCCN(CC(=O)Nc3ncc(C)s3)C2)n1,1.81640703
|
| 173 |
+
O=C(Nc1nc2ccccc2[nH]1)c1ccccc1,0.217483944
|
| 174 |
+
Cc1cccc(CNc2cccc3c2CCN(S(C)(=O)=O)C3)c1,-0.455931956
|
| 175 |
+
CC(=O)N1CCN(C(=O)CCc2ccc(-c3ccccc3)[nH]2)CC1,1.790707287
|
| 176 |
+
CCc1cc(CN(C)c2nccc(-c3ccc(C)nc3C)n2)on1,1.561339941
|
| 177 |
+
Cc1ccc(C)c2c(O)cc(CN3CC(c4ccccn4)C3)nc12,1.765817515
|
| 178 |
+
Cc1csc(N2CCN(Cc3ccc(OCC(F)(F)F)nc3)CC2)n1,1.491781776
|
| 179 |
+
Cn1c(C(=O)N2CCN(CCc3ccccc3)C(=O)C2)cc(=O)n(C)c1=O,1.775901579
|
| 180 |
+
CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1,1.89187183
|
| 181 |
+
Cc1ccc(C(=O)NC[C@H]2Cn3ccnc3CO2)cc1,1.483301952
|
| 182 |
+
COc1ccc(CNCc2cccc3ccccc23)cc1,1.673941999
|
| 183 |
+
Cn1c(=O)c2c(nc3n2CCN3Cc2c(F)cccc2Cl)n(C)c1=O,0.713490543
|
| 184 |
+
CC(=O)NCc1ncc(-c2ccccc2C(=O)O)cn1,1.773786445
|
| 185 |
+
CNC(=O)c1cnc(/C=C/c2csc(-c3cccs3)n2)s1,0.948412966
|
| 186 |
+
Cn1cnnc1-c1cccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1,1.752816431
|
| 187 |
+
O=C(NCc1ccc(F)cc1)c1ccccn1,1.541828767
|
| 188 |
+
CN(Cc1c(F)cccc1Cl)C(=O)c1ccc(-n2ccnc2)nc1,1.733438027
|
| 189 |
+
N#CCc1ccc(NC(=O)C2CC2)cc1,1.485011215
|
| 190 |
+
Cc1ccc(NC(=O)C(C)(C)c2ccccc2)nc1,1.486005186
|
| 191 |
+
CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1,1.994141111
|
| 192 |
+
O=C(Nc1ccc2ccccc2n1)c1ccc(N2CCOC2=O)cc1,0.45484486
|
| 193 |
+
Cc1ccc(-n2cc(C(=O)NCCN(C)C)nn2)cc1C,1.453624074
|
| 194 |
+
Cc1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCC(Cc2ncncc2C(N)=O)CC1,1.667452953
|
| 195 |
+
Cc1ccc(CC(=O)Nc2nc(C)no2)cn1,1.631545228
|
| 196 |
+
Cc1ccc(-c2nc(CC(=O)NCCC(C)C)cs2)cc1,0.912222057
|
| 197 |
+
COc1ccc(CN(C)c2ncncc2Br)cc1O,1.74530906
|
| 198 |
+
Cc1cc(C)cc(C(=O)NCCCNc2ncccn2)c1,1.720448737
|
| 199 |
+
Nc1nc2c(N)ncnc2[nH]1,1.250420002
|
| 200 |
+
CNc1cc(CC2CCNCC2)ncn1,1.486005186
|
| 201 |
+
O=C(c1cc2ccccc2[nH]1)N1C[C@@H](O)[C@H](N2CCOCC2)C1,1.658869592
|
| 202 |
+
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)cc1,-0.698970004
|
| 203 |
+
N#Cc1c(O)nc2scc(-c3ccc(-c4ccccc4O)cc3)c2c1O,1.769377326
|
| 204 |
+
COc1cncc(-c2ccnc3[nH]ccc23)c1,1.380211242
|
| 205 |
+
Cc1cccc(OC2CCN(CC(N)=O)CC2)c1,1.897517129
|
| 206 |
+
Cc1ncc(CN(C)c2nnc(C)c(C)c2C#N)s1,1.45591024
|
| 207 |
+
Cc1cc(C(=O)O)c2ccc(F)cc2n1,1.394451681
|
| 208 |
+
NC(=O)c1ccc(Oc2ccc(C(=O)N3CCCCCC3)cc2)cc1,1.776773802
|
| 209 |
+
O=C(CCc1nnc(-c2ccsc2)o1)N1CCCc2cc(F)c(F)cc21,0.318063335
|
| 210 |
+
COc1cc2cc(N)c(C3CCN(C(=O)C(C)(C)C)CC3)nc2cc1OC,1.72427587
|
| 211 |
+
CCc1cnc(C)nc1-c1ccc(-c2ccn[nH]2)cc1,1.316808752
|
| 212 |
+
CC(C)Oc1ccc(C(=O)Nc2cccc(-c3nc4cnccc4o3)c2)cc1,-0.26760624
|
| 213 |
+
Cc1ccc(C(=O)N2CCN(C(=O)NCC(=O)N3CCCC3)CC2)cc1F,1.87875152
|
| 214 |
+
Cn1c(=O)n(Cc2cccc(OC(F)F)c2)c2cnccc21,1.690993032
|
| 215 |
+
CN(C)S(=O)(=O)N(C1CCCC1)C1CC1,1.513350799
|
| 216 |
+
COc1ccc(C2(NCc3cnn(-c4ccccc4)c3)CCCC2)cc1,1.759063188
|
| 217 |
+
CCCCOc1ccccc1-c1cc(C(=O)NCc2ccccc2C)[nH]n1,-0.585026652
|
| 218 |
+
COc1ccc(-c2[nH]c3ncccc3c2CN(C)CCOc2ccccc2OC)cc1,-0.522878745
|
| 219 |
+
CCOc1cccc(CNCCc2c[nH]c3ccccc23)c1,1.863263364
|
| 220 |
+
Cn1ccc2c(C(=O)Nc3ncn(Cc4cccnc4)n3)cccc21,1.62838893
|
| 221 |
+
Cn1ccnc1CN1CCN(Cc2ccc(F)cc2C#N)CC1,1.642365581
|
| 222 |
+
Cc1cccc(COc2cccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c2)c1,0.712649702
|
| 223 |
+
O=C(NC1CC1)c1cccnc1Oc1ccccc1,1.814513952
|
| 224 |
+
Cc1oc2cc(OCC(=O)Nc3nccs3)ccc2c(=O)c1Oc1ccc(F)cc1,-0.301029996
|
| 225 |
+
Cc1cc(Nc2ccc(F)cn2)cc(C2CCN(C(=O)COc3ccccc3F)C2)n1,1.745465169
|
| 226 |
+
CN(CCN(C)C1CCCC1)C(=O)c1ccc(-c2nc[nH]n2)cc1,1.56549363
|
| 227 |
+
CS(=O)(=O)N1CC(c2n[nH]c3ncccc23)C1,1.522574633
|
| 228 |
+
Cc1ccc(-n2nc(C(=O)N3CC(O)C3)c3c2CCCC3)cc1,1.562292864
|
| 229 |
+
Cc1cc(C)nc(NCc2cnc(C)c(C)c2)n1,1.124178055
|
| 230 |
+
Cc1nccc(-c2cccc(NCC(=O)N(C)c3ccccc3)c2)n1,1.582290683
|
| 231 |
+
O=C1CC2(CCN(C(=O)NCc3ccccc3)CC2)Oc2ccccc21,0.615950052
|
| 232 |
+
NCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,2.018076064
|
| 233 |
+
Cc1ccc(C(=O)N(C)Cc2c(C)noc2C)cn1,1.610873
|
| 234 |
+
CN(Cc1cccc(C#N)c1)Cc1ccccc1C#N,1.467756051
|
| 235 |
+
Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O,0.380211242
|
| 236 |
+
Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21,0.691081492
|
| 237 |
+
O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccccn1,1.69862243
|
| 238 |
+
O=C(NCc1nncn1-c1ccccc1)C1CCCC1,1.636086515
|
| 239 |
+
CCc1ccccc1NC(=O)CCn1ccnc1-c1ccc2c(c1)OCO2,1.623662707
|
| 240 |
+
O=C(Cc1csc(-c2ccc(F)c(F)c2)n1)NCC(F)(F)F,-0.443697499
|
| 241 |
+
COc1cccc(N2CCN(c3nc(C)cc(C)c3C#N)CC2)c1,-0.045757491
|
| 242 |
+
O=c1[nH]c2ccccc2n1C1CCN(c2ncnc3sccc23)CC1,0.62838893
|
| 243 |
+
COc1ccc(-c2cccc(C3CCCN(C(=O)C4CCCC4)C3)n2)cc1,0.389166084
|
| 244 |
+
Cc1ccsc1-c1nc(CN(C)CCc2cn[nH]c2)c(C)o1,1.746166964
|
| 245 |
+
O=C(NC[C@H]1CCN(c2ccccc2)C1)N1CCc2sccc2C1,1.226599905
|
| 246 |
+
CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1,-0.522878745
|
| 247 |
+
CC(C)C[C@@H](CO)n1cc(-c2ccccc2Cn2cccn2)nn1,1.230704314
|
| 248 |
+
c1ccc(-c2nn3c(-c4ccco4)nnc3c3ccccc23)cc1,-0.769551079
|
| 249 |
+
Cc1cc2ccccc2n1CC(=O)N1CCc2ccc(O)cc2C1,1.094471129
|
| 250 |
+
CCn1cc(C2CCN(Cc3ccc(C#N)cc3)CC2)cn1,1.632963168
|
| 251 |
+
O=C(Nc1ccccc1)c1c([O-])n(-c2ccccc2)n[n+]1Cc1ccccc1,-0.698970004
|
| 252 |
+
CC(C)c1cnc(COc2ccc(Br)nc2)o1,1.61992771
|
| 253 |
+
CCN1C(=O)CC[C@H](C(=O)N2CCc3cc(F)cc(C)c3C2)[C@H]1c1ccncc1,1.846646329
|
| 254 |
+
Cc1cc(C(=O)NC2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)on1,-0.017728767
|
| 255 |
+
c1ccc(CO[C@@H]2CCC[C@H]2n2cc(-c3nccs3)nn2)cc1,1.195346058
|
| 256 |
+
O=C(CCc1cccs1)Nc1ccc(N2CCOCC2)cn1,1.507720977
|
| 257 |
+
COC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,0.498310554
|
| 258 |
+
O=C(Cc1ccc(Cl)c(Cl)c1)N1CC(n2ccnn2)C1,1.491501766
|
| 259 |
+
Cc1cccc(NC(=O)c2cccc3ncccc23)c1,0.685741739
|
| 260 |
+
Cn1cc(C#N)cc1-c1nc(C2CC2)nn1CCc1ccccc1,1.692318044
|
| 261 |
+
CNC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(c2ccc(C(N)=O)cc2)CC1,1.95438725
|
| 262 |
+
N#Cc1ccc(C(=O)Nn2cnnc2)cc1,1.254789687
|
| 263 |
+
CCN1CCc2ncnc(N(C)Cc3ccc4c(c3)OCCO4)c2C1,1.589949601
|
| 264 |
+
CCCN(CC)c1ccc(C(=O)N2CCCN(C(C)=O)CC2)cc1,1.684845362
|
| 265 |
+
O[C@@H]1CO[C@H]2C[C@@H]1Nc1c(-c3ccccc3)cccc12,1.230448921
|
| 266 |
+
O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2,1.706290957
|
| 267 |
+
COc1ccc(NC(=O)c2snnc2C)c(OC)c1,0.564666064
|
| 268 |
+
O=C(Nc1ccccc1-n1ccnc1)c1cccs1,1.887673552
|
| 269 |
+
CN(C)C(=O)Cn1cc(C(=O)O)ccc1=O,1.3232521
|
| 270 |
+
Cc1oc(C)c(C(=O)NCC#Cc2ccccc2)c1C,1.681422156
|
| 271 |
+
CN(Cc1cnn(C)c1)C(=O)c1ccccc1-c1ccccc1C#N,1.606703741
|
| 272 |
+
COc1ccc2c(c1)C=C(CN1CCC(c3cc(-c4ccc(N)nc4)cc(C)n3)CC1)CO2,1.360025089
|
| 273 |
+
N=C1/C(=C\c2ccco2)C(=O)N=C2Sc3ccccc3N12,-0.13667714
|
| 274 |
+
CNC(=O)c1ccc(/C=C/c2nc3cc(Cl)ccc3o2)cc1,-0.119186408
|
| 275 |
+
C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1,0.579783597
|
| 276 |
+
c1csc(-c2csc3nc(CN4CCOCC4)nc(N4CCc5[nH]ncc5C4)c23)c1,1.690107439
|
| 277 |
+
Cc1nc(C)c2c(C)c(C(=O)N(C)Cc3ccc(C)o3)sc2n1,1.574031268
|
| 278 |
+
Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1,1.633569443
|
| 279 |
+
CN(CC(=O)Nc1ccncc1)C1CCCC1,1.610553705
|
| 280 |
+
Cc1cc(CN2CCN(c3ncccn3)CC2)on1,1.564547712
|
| 281 |
+
N#Cc1ccc(NS(=O)(=O)c2c[nH]c3nc(Cl)ccc23)c(F)c1,1.117271296
|
| 282 |
+
Cc1csc(CN(C)c2ccnc(N(C)C)n2)n1,1.660770644
|
| 283 |
+
O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1cnc2ccccc2n1,0.173186268
|
| 284 |
+
Cc1ccc2nc(-c3ccc(N(C)C)cc3)[nH]c2c1,1.058426024
|
| 285 |
+
COc1ccc(-c2noc([C@@H]3CCCN3Cc3ccccc3)n2)cn1,1.40654018
|
| 286 |
+
Cc1ccccc1N(CC(=O)N(C)C)S(C)(=O)=O,1.669595781
|
| 287 |
+
COc1cc2c(cc1OC)CN(C(=O)C1CCCN(C(=O)OC(C)(C)C)C1)CC2,1.791339704
|
| 288 |
+
CCCCCCNc1ncnc2[nH]ccc12,1.26904571
|
| 289 |
+
CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1,1.713826424
|
| 290 |
+
C=C(C)COc1cccc(C(=O)NCc2nncn2C2CCCCC2)c1,1.429590802
|
| 291 |
+
O=c1c(-c2ccc(F)cc2)c(-c2ccncc2)[nH]n1-c1ccc(Cl)cc1,1.33825723
|
| 292 |
+
COc1ccc(CNC(=O)c2nnn(-c3ccc(OC)cc3)c2N)cc1,1.062205809
|
| 293 |
+
Fc1ccc(NCc2cccc(OCCN3CCOCC3)c2)nc1,1.598024072
|
| 294 |
+
O=C(Nc1nc2ccccc2[nH]1)c1ccncc1,0.706717782
|
| 295 |
+
c1ccc(C2(c3ccccc3)CCCN(Cc3nnc(C4CC4)o3)C2)cc1,1.550961752
|
| 296 |
+
CN(C)C(=O)CN1CCN(C(=O)c2ccc3ccccc3c2O)CC1,1.64246452
|
| 297 |
+
N#Cc1cccc(CN2CCC=C(CNC(=O)c3cccs3)C2)c1,1.718086295
|
| 298 |
+
CN1C(=O)N(CC(=O)NCc2ccc(Cl)cc2)C(=O)C12CCCCC2,1.705007959
|
| 299 |
+
CNc1nc(C2CCNCC2)nc2c1CN(C)CC2,1.559308011
|
| 300 |
+
C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1,1.004321374
|
| 301 |
+
Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)OCO3)c(C)c1-n1cnnn1,1.2509077
|
| 302 |
+
Cc1ccc(CNC(=O)CN2CCC(n3nnc4cc(C)ccc43)CC2)cc1,1.47957531
|
| 303 |
+
CC(=O)N1CCCN(Cc2c(C)nn(C)c2Cl)CC1,1.613841822
|
| 304 |
+
COc1ccc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1F,1.492760389
|
| 305 |
+
CN(Cc1nnc(C2CC2)n1C)C(=O)C1C2CC3CC(C2)CC1C3,1.666892211
|
| 306 |
+
NC(=O)c1sc2cc(F)ccc2c1Cl,-0.301029996
|
| 307 |
+
Cc1sc2nc(CN3CCOCC3)nc(N3CCN(c4ccncc4)CC3)c2c1C,1.884058647
|
| 308 |
+
CN(c1ncc(Br)cn1)C1CCS(=O)CC1,1.882638362
|
| 309 |
+
NC(=O)Cn1nnc(-c2ccccc2)n1,1.041392685
|
| 310 |
+
N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1,1.628695383
|
| 311 |
+
CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1,1.8409212
|
| 312 |
+
C#CCNC(=O)Cc1coc2cc(OC)ccc12,1.751587005
|
| 313 |
+
O=C(c1ccccc1)N1CCN2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1,1.794488047
|
| 314 |
+
O=C(CN1CCOC(c2ccc(F)cc2)C1)Nc1ccccc1OC(F)F,1.36361198
|
| 315 |
+
Cc1nc(CNC2CCN(C(=O)C3CC3)CC2)cs1,1.629409599
|
| 316 |
+
CCc1nc2ccccc2n1CC(=O)N1CCNC(=O)C1,1.704150517
|
| 317 |
+
CN(C)C(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)C2CCCO2)CC1,1.924795996
|
| 318 |
+
Cc1cc(NC(=O)CN(C)c2c(F)cccc2F)on1,1.84135947
|
| 319 |
+
O=C1CN(c2ccc(Nc3nccc(C(F)(F)F)n3)cn2)CCN1,1.710117365
|
| 320 |
+
O=C(O)CCn1c2ccccc2c2ccccc21,1.716086854
|
| 321 |
+
Cc1ncsc1C(=O)N1CCCCC1c1nc(N)ncc1-c1cccc(C(F)(F)F)c1,1.155336037
|
| 322 |
+
Cc1ccc(C(=O)Nc2ccccc2C#N)cc1,1.016197354
|
| 323 |
+
COc1cccc(OCCCn2cncc2-c2cc3c(cc2OC)OCCCO3)c1,1.979775933
|
| 324 |
+
NC(=O)C1(Cc2ccc(-c3ccncc3)cc2)CCN(C(=O)Cc2cccc(F)c2)CC1,1.799340549
|
| 325 |
+
Cc1nc(CN2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)co1,1.683947131
|
| 326 |
+
NCc1ccc(Oc2ccccc2)nc1,1.342422681
|
| 327 |
+
O=C1C(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CCN1c1ccccc1,1.792741786
|
| 328 |
+
CN(C)S(=O)(=O)Nc1ccc(-n2ncc3ccccc32)cc1,1.589837943
|
| 329 |
+
CN(C)C(=O)c1sc2nc(C3(C)CCN(c4ncccn4)CC3)ccc2c1N,1.818555779
|
| 330 |
+
O=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCc2ccccc2C1,1.529558673
|
| 331 |
+
COc1ccc2nc(C)nc(N3CC(CO)C3)c2c1,1.46686762
|
| 332 |
+
O=C(c1ccccc1)N1CCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1,1.543074235
|
| 333 |
+
CN(CC1CCCC1)C(=O)Nc1ccccc1N1CCOC1=O,1.704150517
|
| 334 |
+
O=C(Nc1ccc(F)cc1F)N1CCn2c1nc1ccccc12,0.785329835
|
| 335 |
+
COc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,0.311753861
|
| 336 |
+
Cc1ccc(-n2cc[nH]c(=O)c2=O)cc1,1.631950826
|
| 337 |
+
Cc1nn(C)c2ncnc(N(C)Cc3cccc(Cl)c3)c12,1.351796307
|
| 338 |
+
O=C(c1cc(-c2cccc(Cl)c2)on1)N1CCC(n2cccc2)CC1,1.019946682
|
| 339 |
+
Cc1nnc(NCC(=O)N2CCc3sccc3C2)c(C#N)c1C,1.553883027
|
| 340 |
+
COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1,-1.0
|
| 341 |
+
Cc1ccc2c(c1)cc(CNCCc1ccccc1)c1nnnn12,1.396722279
|
| 342 |
+
O=C(Nc1cccc(-c2cnco2)c1)C1(c2cccc(F)c2)CCOCC1,1.626032248
|
| 343 |
+
Cc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1,-0.070581074
|
| 344 |
+
Cc1ccccc1CC(=O)N1CCN(C(=O)c2ccccc2)CC1,1.646403726
|
| 345 |
+
CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)NCCN(C)C)ccn3n2)cc1,1.746089043
|
| 346 |
+
COc1ccccc1-c1cc(NC(=O)c2cccc(N3CCNC3=O)c2)[nH]n1,0.774516966
|
| 347 |
+
CC(=O)Nc1cnn(CC2CCN(C)CC2)c1,1.371067862
|
| 348 |
+
O=C(Nc1cc(C2CC2)n[nH]1)C1CCN(C(=O)COc2ccccc2)CC1,1.628082261
|
| 349 |
+
c1ccc(C(c2ccccc2)c2noc(Cn3cnc(C4CC4)n3)n2)cc1,1.419790586
|
| 350 |
+
Cc1ccc(C(=O)NCCc2csc(C)n2)cn1,1.606381365
|
| 351 |
+
O=C(C1CCC(O)CC1)N1CCCN(c2ccc(F)cc2)CC1,1.906873535
|
| 352 |
+
CCOc1ccc(C(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3nc(C)nc(C(N)=O)c32)cc1,-0.408935393
|
| 353 |
+
O=C(CN1CCCC(c2cncc(-c3cccc(Cl)c3)n2)C1)N1CCCC1,1.817895757
|
| 354 |
+
Cc1ccc(-c2ccc(=O)n(Cc3ccncc3)n2)cc1,1.629409599
|
| 355 |
+
COc1ccc(-c2cccc(C3CCCN(CC(=O)Nc4ccccn4)C3)n2)cc1,0.908485019
|
| 356 |
+
COc1ccc(-c2ccc(CN(CCN3CCOCC3)Cc3cccnc3)cc2)cc1,1.800442121
|
| 357 |
+
N#Cc1c(O)c(Cl)c(Cl)c(C#N)c1Cl,1.495544338
|
| 358 |
+
COc1cccc(-c2nc(C(=O)O)cs2)c1OC,1.576571684
|
| 359 |
+
[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC,1.229809783
|
| 360 |
+
O=C(NCCCn1ccnc1)N1CCC12CCC2,1.614053106
|
| 361 |
+
Cc1cc(C(=O)NCCc2ccccn2)c(C)s1,1.613630435
|
| 362 |
+
Cc1nc(Cn2ncc3ccccc3c2=O)cs1,1.653887558
|
| 363 |
+
Cc1c(C(=O)NCc2cnc(N(C)C)n2C)sc2ccccc12,1.707570176
|
| 364 |
+
COc1ccc(-c2ccccc2)c(NS(=O)(=O)c2cc(O)c(Cl)cc2Cl)c1,1.440279213
|
| 365 |
+
Cc1ccc(C(=O)Nc2ccccc2C(C)(C)C)cn1,1.50501424
|
| 366 |
+
O=C(Nc1ccc(F)cc1)[C@H](O)c1ccccc1,1.632457292
|
| 367 |
+
O=C(c1ccccc1-n1cccn1)N1CCN(Cc2cccnc2)CC1,1.735439203
|
| 368 |
+
Cc1nc(-c2ccccc2)c(C(=O)Nc2ccc(Cl)cc2)s1,-0.455931956
|
| 369 |
+
O=C(Nc1ccccc1)N1CCCc2cnc(N3CCOCC3)nc21,0.767897616
|
| 370 |
+
Cc1ccc(C)c(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1,1.077367905
|
| 371 |
+
CC(C)C(=O)Nc1ncc(-c2ccccc2)s1,-0.259637311
|
| 372 |
+
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1.567849451
|
| 373 |
+
COC(=O)[C@@H]1C[C@H](O)CN1CC#Cc1ccc(Cl)cc1,1.50242712
|
| 374 |
+
Cc1ccccc1Cn1c(=O)c2c(nc3n(-c4ccccc4O)c(C)cn23)n(C)c1=O,-0.040958608
|
| 375 |
+
Cc1nnc(NCc2cccnc2)c2ccccc12,1.476106717
|
| 376 |
+
CC(C)c1ccccc1OC(=O)NCCc1ccc2ccccc2c1,-0.148741651
|
| 377 |
+
O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1,0.230448921
|
| 378 |
+
COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)cc1,1.975431809
|
| 379 |
+
CCc1c(N)cnn1-c1ccccc1C,1.569841899
|
| 380 |
+
Cc1sc2ncnc(OCC(=O)NC3CCCCC3)c2c1C,1.236537261
|
| 381 |
+
Cc1noc(CCNc2ncnc3ccccc23)n1,1.581608366
|
| 382 |
+
CCCn1cnnc1Cn1ccnc1-c1ccc2occc2c1,1.456821348
|
| 383 |
+
CN1CCc2ncnc(N3CCCN(c4nccs4)CC3)c2C1,1.635986112
|
| 384 |
+
Cc1nccn1-c1ccc(F)cc1CNC(=O)C(C)C,1.773420723
|
| 385 |
+
C#CCN1CCN(Cc2nc(O)cc(C(F)(F)F)n2)CC1,1.632659713
|
| 386 |
+
Fc1ccccc1-c1c[nH]nc1C1CCCN1Cc1ccc2ncccc2c1,1.465382851
|
| 387 |
+
COc1ccc(-c2nnc(-c3ccccc3)o2)cc1OC,0.63748973
|
| 388 |
+
O=C1CCCN1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.201397124
|
| 389 |
+
CC(C)c1nc(NCc2cccnc2)n(C)n1,1.581608366
|
| 390 |
+
N#CCCn1nc(C(F)(F)F)cc1O,1.36398783
|
| 391 |
+
CCn1nc(Cc2ccc(OC)cc2)nc1Cc1sc(C)nc1C,1.458335626
|
| 392 |
+
Cc1cc(C(=O)N(C)Cc2ccc(Br)cc2)no1,1.80611211
|
| 393 |
+
O=C(CCCc1cc(Cl)sc1Cl)N1CCC(O)CC1,1.478422188
|
| 394 |
+
N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1,1.538196578
|
| 395 |
+
O=C(c1ccco1)N1CCCC(C(=O)N2CCc3ccccc3C2)C1,1.843544212
|
| 396 |
+
CC(=O)Nc1ccc(C(=O)N2CCCCC2c2nc(N)ncc2-c2cccc(Cl)c2)cc1,1.759667845
|
| 397 |
+
O=C1CCCN1c1ccc(CN2CCC(c3noc4cc(F)ccc34)CC2)cc1,1.767823498
|
| 398 |
+
COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1,-0.045757491
|
| 399 |
+
CC(=O)N1CCC(Cn2ccnc2-c2cc3ccccc3s2)CC1,1.546666025
|
| 400 |
+
CC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)F)c1,1.671635597
|
| 401 |
+
O=c1c(=O)n(-c2ccc(F)c(F)c2)ccn1Cc1ccccc1Cl,-0.431798276
|
| 402 |
+
Cn1c(NC(=O)C2CC2c2ccc(Cl)cc2)nc2ccccc21,-0.522878745
|
| 403 |
+
CC(C)N1CC[C@H](c2nnc(-c3cncn3C)o2)C1,1.594282029
|
| 404 |
+
CN(C)Cc1csc(-c2nccn2-c2ccc3c(c2)n(C)c(=O)n3C)c1,1.497482537
|
| 405 |
+
CCn1c(=O)c2cc(OC)c(OC)cc2n(Cc2ccc(Cl)cc2)c1=O,-0.397940009
|
| 406 |
+
CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12,1.247359422
|
| 407 |
+
COc1cccc(/C=C2/N=C(c3ccccc3)NC2=O)c1OC,-0.48148606
|
| 408 |
+
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,1.737987326
|
| 409 |
+
CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1,1.033423755
|
| 410 |
+
O=C(O)CCC(=O)Nc1ccccc1-c1nc2ccccc2[nH]c1=O,1.783188691
|
| 411 |
+
O=c1[nH]nc(CCCN2CCOCC2)n1-c1cccc(Cl)c1,1.606381365
|
| 412 |
+
Cn1cc(-c2nc(C(=O)Nc3cccnc3-n3cncn3)cs2)cn1,0.282168778
|
| 413 |
+
COc1c(N)ncnc1N1CCCC(C)(C)CC1,1.583878599
|
| 414 |
+
COc1ccc(Cc2cccc(C3CCN(C(=O)C4CCCC4)CC3)n2)cc1,1.412124406
|
| 415 |
+
Cc1nn(C)c(C)c1NC(=O)CN1CCC2(CCCCC2)CC1,1.941262909
|
| 416 |
+
CCOc1ccc(-c2csc(N)n2)cc1,0.8162413
|
| 417 |
+
O=c1n(CCc2ccncc2)nnn1-c1ccccc1,1.363047595
|
| 418 |
+
Cc1cccnc1NC(=O)CCn1cnc2ccccc21,1.682145076
|
| 419 |
+
COc1cccc(CC(=O)Nc2ccc3nc(C)sc3c2)c1,1.718833718
|
| 420 |
+
O=C1N[C@@H]2CCN(C(=O)c3ccc(-c4ccccc4)cc3)[C@@H]2C(=O)N1c1ccc(F)cc1,1.498310554
|
| 421 |
+
Cc1nc(-c2ccccc2)c(C(=O)Nc2ccccc2)s1,-0.045757491
|
| 422 |
+
C#CCNC(=O)CN1CCCN(C(=O)c2cccc(C)n2)CC1,1.562530769
|
| 423 |
+
CSc1cccc(-c2ccccc2-c2nnc(C)o2)c1,1.618466492
|
| 424 |
+
Cc1cc(NC(=O)Cn2nc(C3CC3)ccc2=O)ccc1Cl,-0.065501549
|
| 425 |
+
COc1c(C)cccc1CN1CCC(O)(c2ccc(F)cc2)CC1,1.59900924
|
| 426 |
+
CC(=O)NC1(c2ccc(F)cc2)CCN(Cc2ccc(OC3CCCC3)cc2)CC1,1.859738566
|
| 427 |
+
CN(C)c1ccc(C(=O)N2CCN3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C2)cc1,1.133538908
|
| 428 |
+
O=c1c2c(nc3ccccn13)CCN(S(=O)(=O)C1CCCCC1)C2,1.521661015
|
| 429 |
+
CNC(=O)c1ccc(N2CCCC2)nc1,1.540329475
|
| 430 |
+
CN(C)S(=O)(=O)Nc1ccc2sncc2c1,1.72916479
|
| 431 |
+
CCN1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1,0.644438589
|
| 432 |
+
O=C(Nc1nc2ccccc2[nH]1)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1,-0.086186148
|
| 433 |
+
Cn1cc(C(=O)O)c(-c2cccnc2)n1,1.610873
|
| 434 |
+
Nc1nc2c3ccccc3oc2c2ccccc12,-0.602059991
|
| 435 |
+
Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,0.571126277
|
| 436 |
+
CCNc1ccnc(N(C)Cc2nc3ccccc3n2C)n1,1.567849451
|
| 437 |
+
CCOC(=O)C1(Cc2cc(-c3cccc(F)c3)no2)CCN(Cc2ccccc2O)CC1,-0.167491087
|
| 438 |
+
COc1ccccc1C(=O)Nc1ccc2cc[nH]c2c1,0.69019608
|
| 439 |
+
COc1ccccc1CNC(=O)C(C)N1CCCN(c2ccccc2C#N)CC1,1.670709595
|
| 440 |
+
CC1CC1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.507855872
|
| 441 |
+
CC(C)(C)n1ncc(OCc2ccc(OCCOCCO)nc2)c(Cl)c1=O,1.512150537
|
| 442 |
+
COc1cccc(/C=C2/N=C(c3ccccc3C)NC2=O)c1OC,-0.455931956
|
| 443 |
+
O=C(c1ccc2[nH]ccc2c1)N1CCCC(c2cccc(-c3ccc(F)cc3)n2)C1,0.371067862
|
| 444 |
+
Cc1nc(C)c2c(C)c(C(=O)N(C)CCN3CCCC3)sc2n1,1.784831178
|
| 445 |
+
Cc1cccc2cc(C(=O)NCCSc3nccn3C)n(C)c12,1.524915148
|
| 446 |
+
c1ccc(-c2ccc(Cn3ccnc3-c3cc4n(n3)CCCNC4)cc2)cc1,0.661812686
|
| 447 |
+
Cc1ccsc1C(=O)Nc1nc2ccccc2s1,-0.537602002
|
| 448 |
+
CCC(=O)Nc1cccc(C(=O)N2CCN(C)Cc3ccccc32)c1,-0.698970004
|
| 449 |
+
CN(C)CCNc1c2c(c(C#N)c3nc4ccccc4n13)CCCC2,1.556302501
|
| 450 |
+
O=C(NCc1cccc(O)c1)Nc1ccccc1F,1.561578368
|
| 451 |
+
CCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2cccc(NC(=O)c3ccc(F)cc3)c2)n1,-0.602059991
|
| 452 |
+
CCOc1ncccc1C(=O)Nc1sccc1C#N,0.053078443
|
| 453 |
+
Cc1cccc(N2CCN(C(=O)c3cncnc3C(C)C)CC2)c1,1.868526887
|
| 454 |
+
Cc1cc2ncn(CC(=O)NC(C)(C)C)c2cc1C,1.592176757
|
| 455 |
+
Cc1nc(CN2C(=O)CN(C3CCCC3)C2=O)nc2ccccc12,1.633165354
|
| 456 |
+
COCCNC(=O)CN1CCN(c2nccn2-c2cccc(Cl)c2)CC1,1.784331948
|
| 457 |
+
N=C(NC(=O)OCc1ccccc1)c1ccc(CN)cc1,1.48586333
|
| 458 |
+
CC(=O)NCC1CCN(C(=O)c2ccc(C)nc2)CC1,1.73239376
|
| 459 |
+
C[C@H](C(=O)Nc1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O,1.422835969
|
| 460 |
+
COc1ccc(C)cc1-n1ccc(C(=O)Nc2c3c(nn2C)CCC3)n1,1.521138084
|
| 461 |
+
COc1ccc(CN2CCC(c3nc(C(C)C)no3)CC2)c(F)c1,1.67329744
|
| 462 |
+
O=S(=O)(NCC1C2CC3CC(C2)CC1C3)C1CCOCC1,1.765072201
|
| 463 |
+
CCCn1cc(C(=O)N2CCC(c3n[nH]cc3C(=O)N(C)Cc3ccccc3)CC2)cn1,1.656098202
|
| 464 |
+
CCC1=Nc2c(cnn2-c2cccc(Cl)c2)C2=NCCCN12,1.72607487
|
| 465 |
+
CC1CCN(CC(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)CC1,0.715167358
|
| 466 |
+
COCc1cc(-c2nc(CCc3ccccc3)n[nH]2)ccc1OC,1.396722279
|
| 467 |
+
COc1c(C)cnc(CN(C)S(N)(=O)=O)c1C,1.485721426
|
| 468 |
+
Cc1nc(COc2ccc(F)cc2)sc1C(=O)N1CCC(C)CC1,1.675595056
|
| 469 |
+
NC(=O)Cn1ccc(-c2ccccc2)n1,1.607347777
|
| 470 |
+
Cc1ccc2c(C(=O)N(C)C)cc(-c3cnc(C(C)C)nc3)nc2c1C,0.385606274
|
| 471 |
+
Cc1cccc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1,1.409933123
|
| 472 |
+
COc1ccc(CC(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)cc1OC,0.826074803
|
| 473 |
+
CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2CC(=O)NCc1ccccc1F,1.640580806
|
| 474 |
+
Cc1csc(NC(=O)c2ccc(-c3ccncc3)cc2)n1,0.369215857
|
| 475 |
+
COc1ccccc1CNC(=O)c1cnc(C2CCN(C(=O)C(C)(C)C)CC2)nc1C,1.842921121
|
| 476 |
+
CC(C)CN1CC[C@H](c2nc3ccc(C#N)cc3[nH]2)C1,1.564666064
|
| 477 |
+
Cc1cc(C(=O)NCC2(c3ccccc3)CC2)on1,1.603360924
|
| 478 |
+
COCCc1nc(CCCn2cccn2)n(C2Cc3ccccc3C2)n1,1.330819467
|
| 479 |
+
Cc1ccc2c(CC(=O)N(C)CC(N)=O)coc2c1C,1.542949849
|
| 480 |
+
Cn1c(C2CC2)nc2c1CCN(c1ncnc3ccsc13)C2,1.702430536
|
| 481 |
+
N#Cc1cnn(-c2nc(-c3ccc(Br)s3)cs2)c1N,0.278753601
|
| 482 |
+
Cc1ncsc1C(=O)N1C[C@@H]2CCCN(C(=O)c3scnc3C)[C@@H]2C1,1.880241776
|
| 483 |
+
CCCN1CCCN(c2ncccc2C#N)CC1,1.445136969
|
| 484 |
+
Clc1cccc(Nc2ncnc3[nH]ncc23)c1Cl,0.509874285
|
| 485 |
+
CN(C(=O)c1cc2ccc(C(C)(C)C)cc2[nH]1)C1(C#N)CCC1,-0.657577319
|
| 486 |
+
CNC(=O)CC1CCN(c2ncccn2)CC1,1.698970004
|
| 487 |
+
Cc1cc(C)c(S(=O)(=O)Nc2ccc(N(C)C)cc2)c(C)c1-n1cnnn1,0.436162647
|
| 488 |
+
COCc1ccccc1CNc1ccc2nnc(-c3ccccc3)n2n1,0.447158031
|
| 489 |
+
O=C(CCn1cncn1)N(CC#Cc1ccccc1)C1CCCC1,1.351409752
|
| 490 |
+
O=C(CN1CCCc2ccc(F)cc21)N1CCNC1=O,1.654561555
|
| 491 |
+
O=C(CCc1ccc2c(c1)OCO2)Nc1nc2c(s1)CCC2,1.062581984
|
| 492 |
+
c1ccc(Oc2cccc(CN(CCN3CCOCC3)Cc3cccnc3)c2)cc1,1.824125834
|
| 493 |
+
C[C@@H](CO)Nc1nc(C(F)(F)F)nc2[nH]cnc12,1.602059991
|
| 494 |
+
O=C(O)Cc1nc2ccccc2[nH]1,1.002166062
|
| 495 |
+
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc(F)cc1,1.545925329
|
| 496 |
+
CCOc1ccccc1CNCCc1c[nH]c2ccccc12,1.597804842
|
| 497 |
+
CNC(=O)CN1CCCN(C(=O)c2c(C)nn(-c3ccccc3)c2Cl)CC1,1.698100546
|
| 498 |
+
O=C(c1cnc(-c2ccccc2)s1)N1CCOC2(CCCC2)C1,1.591064607
|
| 499 |
+
O=C(Nc1nc2ccccc2[nH]1)c1ccc(-c2ccccc2)cc1,-0.301029996
|
| 500 |
+
Cc1cccc(NCCc2cn3c(n2)CCCC3)n1,1.491361694
|
| 501 |
+
CS(=O)(=O)CCNc1ccc2ccc(F)cc2n1,1.728191399
|
| 502 |
+
Cc1c(Cl)cccc1NC(=O)C(C)N1CCCN(c2nccs2)CC1,1.683047038
|
| 503 |
+
CNC(=O)c1sc2ncccc2c1[C@H]1CC[C@H](CNC(=O)COc2ccccc2)CC1,1.959851955
|
| 504 |
+
CN(Cc1ccccc1N1CCCC1)C(=O)c1cccc(Cn2ccnc2)c1,1.789580712
|
| 505 |
+
CC(C)(C)C(=O)Nc1nnc(Cc2ccccc2)s1,1.546295835
|
| 506 |
+
COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCCN(Cc4cccc(F)c4)[C@H]23)cc1,1.653212514
|
| 507 |
+
CN(CCc1ccccn1)c1cnc2ccccc2n1,1.648847708
|
| 508 |
+
CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1,0.472024698
|
| 509 |
+
NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O,1.646893624
|
| 510 |
+
Cc1ccc(C(=O)NCC#Cc2ccccc2)cn1,1.647969458
|
| 511 |
+
Cc1csc(NC(=O)CCc2ccncc2)n1,1.580924976
|
| 512 |
+
FC(F)(F)c1nc(Nc2ccc(-n3cnnn3)cc2)c2ccccc2n1,0.06069784
|
| 513 |
+
CC(C)CCNC(=O)c1ccc2ccccc2n1,0.862131379
|
| 514 |
+
Cc1nc(N(C)C)cc(C2(C)CCNCC2)n1,1.653598382
|
| 515 |
+
Cn1ncc2c(Oc3cccc(C(C)(C)C)c3)ncnc21,0.591064607
|
| 516 |
+
Oc1cccc(CN2CCN(c3ncc(Br)cn3)CC2)c1,0.694605199
|
| 517 |
+
CCCC(=O)N1CCC(c2cccc(C)n2)CC1,1.604226053
|
| 518 |
+
O=C(Cc1c(F)cccc1Cl)Nc1cccc2cnccc12,0.320146286
|
| 519 |
+
CCOC(=O)c1ccc(S(=O)(=O)N2CCc3cc(C(=O)OC)ccc32)cc1,-0.080921908
|
| 520 |
+
COc1ccc(C)cc1NC(=O)CN1CCc2ccccc2C1,1.191171456
|
| 521 |
+
Fc1ccc(-c2nnc(CN3CCC(c4c[nH]c5ccccc45)CC3)o2)cc1,0.903089987
|
| 522 |
+
CN(C(=O)c1cncc(F)c1)c1cccc2ncccc12,1.790777601
|
| 523 |
+
COC(=O)c1cc(F)c(C)c(NC(=O)CCCc2ccccn2)c1,1.633468456
|
| 524 |
+
Cc1nc(-c2cc(C)on2)n(CCc2ccccc2)n1,1.332842267
|
| 525 |
+
Cc1ccc(-c2nc(CN3C(=O)C(=O)N(C4CCCC4)C3=O)cs2)cc1,-0.585026652
|
| 526 |
+
NC(=O)Cn1c2ccccc2c2nc3ccccc3nc21,-0.823908741
|
| 527 |
+
O=C(Cc1csc(-c2ccccn2)n1)NC1CCCCCC1,1.05804623
|
| 528 |
+
C[C@@H](C(=O)N1CCCC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.60906055
|
| 529 |
+
Cc1cc(CCCC(=O)NC[C@H]2CC[C@H](c3ccc(C(N)=O)c(C)n3)CC2)ccc1F,0.50242712
|
| 530 |
+
O=S(=O)(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc(Cl)cc1,0.689308859
|
| 531 |
+
O=C(NCc1ccc(-n2cncn2)nc1)c1csc2c1CCCC2,0.72427587
|
| 532 |
+
CNc1nc(N2CCCCC2)nc(N2CCCCC2)n1,1.430719888
|
| 533 |
+
CC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1,0.397940009
|
| 534 |
+
O=C(NC1CCN(c2ccc(OC(F)(F)F)cc2)CC1)N1CCC1,1.755798657
|
| 535 |
+
Cc1cccc(OCC(=O)Nc2ccn(C)n2)c1,1.637989781
|
| 536 |
+
CCC(Oc1ccccc1)C(=O)Nc1nc2ccccc2[nH]1,1.07371835
|
| 537 |
+
CCOc1ccc(C(=O)Nc2cnn(C3CCOCC3)c2)cn1,1.600537294
|
| 538 |
+
Cc1ccc(C(=O)NC2CCN(CC#N)CC2)cc1Br,0.309630167
|
| 539 |
+
CN1CCN(c2ccc(NC(=O)c3ccccc3Cl)nc2)CC1,1.660486016
|
| 540 |
+
Cc1nc2ccccn2c1CC(=O)NCCCSc1ccccc1,1.626443025
|
| 541 |
+
Cc1ccc(-n2c(S)nnc2-c2ccc(O)cc2)c(C)c1,1.461348434
|
| 542 |
+
Cc1cc(-c2ccc(N)nc2)cc(C2CCN(C(=O)CCCc3ccc(F)c(C)c3)CC2)n1,0.926342447
|
| 543 |
+
N#CCCN(C(=O)c1sccc1C#N)C12CC3CC(CC(C3)C1)C2,0.892094603
|
| 544 |
+
O=C(Nn1cnc2ccccc21)c1c2c(nc3ccccc13)CCC2,1.75327657
|
| 545 |
+
CC(C)(C)C(=O)N1CCN(C(=O)CCN2CCOC2=O)CC1,1.797267541
|
| 546 |
+
CN(C)C(=O)OCCN1CCC(c2c[nH]c3ncccc23)CC1,1.698535493
|
| 547 |
+
O=C(NCc1ncc(-c2ccccc2)o1)C1CCCCC1,1.880298991
|
| 548 |
+
CCS(=O)(=O)Cc1ccn(-c2cccc(F)c2)n1,1.691700208
|
| 549 |
+
c1ccc(COc2ccc(CNCC3CCNCC3)cc2)cc1,1.401572846
|
| 550 |
+
Fc1ccc(-n2cc(/C=C/c3ccnnc3)nn2)cc1Cl,-0.568636236
|
| 551 |
+
CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1,0.526339277
|
| 552 |
+
Cc1ccc2c(CC(=O)N(C)Cc3nnc4n3CCC4)coc2c1C,1.736715134
|
| 553 |
+
CCCCOc1ccc(-c2cc3c(=O)[nH]ccn3n2)cc1,-0.698970004
|
| 554 |
+
CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1,1.564666064
|
| 555 |
+
Nc1ccc2c(ccn2CC(=O)N2CCOCC2)c1,1.702861171
|
| 556 |
+
Cc1ccccc1C(=O)Nc1nc(C)c(C)s1,1.482158695
|
| 557 |
+
CNC(=O)c1cccc(Oc2ncnc3c2CN(C)CC3)c1,1.670987603
|
| 558 |
+
CCCc1nnc2sc(-c3cc(C(C)C)nn3C)nn12,1.251881455
|
| 559 |
+
CN1CCC(NS(=O)(=O)C2CN(C(=O)c3cccc(Cl)c3)C2)CC1,1.754348336
|
| 560 |
+
CSCCc1nc(-c2cc(C)nc3cc(F)ccc23)n(CCO)n1,1.380934463
|
| 561 |
+
COc1ccc(F)cc1CN1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.779596491
|
| 562 |
+
Cc1nc2c(c(N(C)Cc3ccccc3)n1)CCN(Cc1ccccc1)C2,1.472756449
|
| 563 |
+
CC(C)c1nnc(-c2ccc(-c3ccccc3)nc2)n1-c1cccc2nonc12,1.727785174
|
| 564 |
+
Cc1cnc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)s1,-0.677780705
|
| 565 |
+
O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1,1.673020907
|
| 566 |
+
O=C1CSc2ccc(C(=O)Nc3cc(C4CC4)n[nH]3)cc2N1,0.63447727
|
| 567 |
+
O=C(c1cccc(CNc2ccc3nccnc3n2)c1)N1CCCCC1,1.750199728
|
| 568 |
+
O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1,1.095518042
|
| 569 |
+
CCC1(CC)NC(=O)N(CC(=O)N2CCOCC3(CCCC3)C2)C1=O,1.802157753
|
| 570 |
+
CNc1ncc(-c2nc(C3(c4ccccc4)CC3)nn2C(C)(C)C)cn1,0.582063363
|
| 571 |
+
Cc1ccc2c(c1)c(Cn1ccnc1-c1cccc(C)n1)nn2C,1.516535374
|
| 572 |
+
NC(=O)c1cnc(NC2CC2)nc1CCNC(=O)C1(c2cccc(F)c2)CCOCC1,1.888123307
|
| 573 |
+
COc1ccccc1CC(=O)NC1CCN(C)CC1,1.635282638
|
| 574 |
+
O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,0.662757832
|
| 575 |
+
O=C(CSCCCn1c(=O)[nH]c2ccccc21)N1CCCCC1,1.77524626
|
| 576 |
+
CC(C)CC(=O)Nc1ccc(Cl)c(C#N)c1,1.3818368
|
| 577 |
+
CN(c1ncnc2c1cnn2CCO)C1CCCCC1,1.650307523
|
| 578 |
+
Cc1ccc(CNC(=O)CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1,1.059184618
|
| 579 |
+
Cc1cccn(Cc2ccccc2F)c1=O,1.450249108
|
| 580 |
+
CN(C)c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cn1,0.414973348
|
| 581 |
+
CC(C(=O)Nc1ccccc1)N1CCCN(c2nccs2)CC1,1.569958818
|
| 582 |
+
Fc1cccc(Cn2nnc(-c3ccccc3)n2)c1F,-1.0
|
| 583 |
+
CC(=O)N1CCC(CCNc2ccc3ccc(F)cc3n2)CC1,1.664547962
|
| 584 |
+
CCc1nnc(NC(=O)Cc2c(C)noc2C)s1,1.649237472
|
| 585 |
+
CSCc1c(C(=O)NC(C)C)oc2ccccc12,1.445604203
|
| 586 |
+
CCc1ccc(S(=O)(=O)NCc2ccnc(N3CCCC3)n2)cc1,1.830396176
|
| 587 |
+
CN(C)c1ccc(-c2ccc(COCc3cccs3)cc2)nn1,0.130333768
|
| 588 |
+
CCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1,-0.187086643
|
| 589 |
+
CCn1c(=O)c2c(nc3n2CCN3c2cc(C)cc(C)c2)n(C)c1=O,-0.301029996
|
| 590 |
+
CONC(=O)c1cn(-c2ccc(Br)cc2)cn1,1.803525396
|
| 591 |
+
Cc1nc(Nc2ccc(F)cc2)nc2c1ncn2-c1ccc(F)cc1,-0.853871964
|
| 592 |
+
O=C(Nc1nc2c(s1)COc1ccccc1-2)c1cnc(Cl)c(Cl)c1,0.568201724
|
| 593 |
+
Cc1nc(O)cc(C2CCN(c3cnccn3)CC2)n1,1.704922291
|
| 594 |
+
CC1(C)O[C@@](C)([C@H]2CC3(CCNCC3)CO2)CC[C@@H]1O,1.62910365
|
| 595 |
+
Cc1ccc(-c2ccc(NC(=O)c3ncoc3-c3ccccc3)cc2)o1,-0.431798276
|
| 596 |
+
Cc1nnc(N2CCC(CNc3ccc(C#N)cn3)C2)c(C#N)c1C,0.911157609
|
| 597 |
+
CCC(CC)NC(=O)c1cc(C)nc2onc(C)c12,1.65829765
|
| 598 |
+
Cc1ccc(C)c(CN2C(=O)C(=O)N(CC(C)C)C2=O)c1,0.243038049
|
| 599 |
+
N#Cc1cccnc1Nc1cnn(Cc2ccccc2)c1,0.57054294
|
| 600 |
+
Cc1cc(N2CCCCC2)nc(CNC(=O)c2ccccc2Cl)n1,1.81391442
|
| 601 |
+
O=C(NCc1ccc(CO)c(F)c1)Nc1ccccc1,1.546542663
|
| 602 |
+
Cc1nccc(-c2ccc(-c3noc(CN4CCOCC4)n3)cc2)n1,1.785685668
|
| 603 |
+
O=C([C@H]1CCCN(Cc2ccc(Cl)cc2)C1)N1CCc2ccccc2C1,1.635986112
|
| 604 |
+
Cc1nc(Cl)cc(Nc2cnn(C(C)(C)C)c2)n1,1.353916231
|
| 605 |
+
Cc1cc(C)n(-c2ccc(C(=O)NCc3cccnc3)cc2)n1,1.65724713
|
| 606 |
+
O=C1Oc2nc3cc4c(cc3cc2CN1CCN1CCOCC1)OCCO4,1.905903766
|
| 607 |
+
c1ccc(-c2nsc(N3CCCN(c4nccs4)CC3)n2)cc1,1.471438407
|
| 608 |
+
COc1ccc(Br)c(-c2nnc(N)o2)c1,1.393926007
|
| 609 |
+
Cc1ncc(C(=O)Nc2ncnc3oc(C)c(C)c23)s1,1.726156466
|
| 610 |
+
COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2,1.733036683
|
| 611 |
+
N#Cc1ccc(-c2csc(CCN3CCCC3=O)n2)cc1,1.398981067
|
| 612 |
+
CCC(=O)N1CCCC(C(=O)N2CCc3c(Cl)cc(Cl)cc3C2C)C1,1.738780558
|
| 613 |
+
Cc1nc(NCC(C)(C)c2ccccc2)n(C)n1,1.558708571
|
| 614 |
+
O=C1CCCc2c1[nH]c1cc(-n3ccnc3-c3ccncc3)ccc21,0.814913181
|
| 615 |
+
Cc1cccnc1NC(=O)CCc1ccc(F)cc1,1.580468784
|
| 616 |
+
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CNC1,1.5132176
|
| 617 |
+
Clc1ccc(Cc2nc(-c3cccnc3)no2)cc1,1.217483944
|
| 618 |
+
CN(NC(=O)c1ccn(-c2ccccc2)n1)c1ccccc1,1.764549719
|
| 619 |
+
c1ccc(CN2CCn3nccc3C2)cc1,1.184691431
|
| 620 |
+
Cc1cc(N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)ncn1,1.713574538
|
| 621 |
+
COc1cccc(-c2cccc(N)n2)c1F,1.260071388
|
| 622 |
+
CON(C)C(=O)c1cccc2c(C)c(C)[nH]c12,1.498723971
|
| 623 |
+
Cc1nc(C2CCN(CC(N)=O)CC2)no1,1.787956123
|
| 624 |
+
O=C(CN1CCCN(c2nccs2)CC1)Nc1cccc(Cl)c1,1.569958818
|
| 625 |
+
COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N,1.300812794
|
| 626 |
+
COc1ccc(N)cc1N1CCOC1=O,1.508395033
|
| 627 |
+
CN(Cc1sccc1Br)c1nccnc1C#N,0.929418926
|
| 628 |
+
CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O,1.97482245
|
| 629 |
+
COCCOc1ccc2c(c1)ncn2-c1ccc2cccc(N3CCC(N)CC3)c2n1,1.482158695
|
| 630 |
+
C#CCN1CCC(c2nc(Cc3noc(C)n3)no2)CC1,1.695043659
|
| 631 |
+
CC(C)[C@@H](C(=O)Nc1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O,1.042378598
|
| 632 |
+
Cc1ccc(C)c(-n2c(S)nnc2-c2ccc(O)cc2)c1,1.343408594
|
| 633 |
+
CCCn1ccnc1CNc1nc2c(s1)c(C)nn2C,1.491501766
|
| 634 |
+
Cc1cc(F)ccc1S(=O)(=O)N1CCCc2cnc(N3CCOCC3)nc21,-0.508638306
|
| 635 |
+
O=C(NCc1nnc2n1-c1ccccc1CC2)c1ccc2ccccc2c1,1.535800291
|
| 636 |
+
c1ccc2nc(N3CCC(c4nc5ccccc5[nH]4)CC3)cnc2c1,0.380211242
|
| 637 |
+
O=C(Nc1cccnc1)c1ccnc(NC(=O)C2CC2)c1,1.610127613
|
| 638 |
+
Brc1cc2c(cc1Cn1cncn1)OCCCO2,1.536432176
|
| 639 |
+
COc1ccc(-c2noc([C@@H]3CCCN3Cc3cccnc3)n2)cn1,1.418301291
|
| 640 |
+
Cc1cccn(Cc2cccnc2)c1=O,1.672097858
|
| 641 |
+
CCN(C/C=C\c1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1,0.819543936
|
| 642 |
+
c1ccc(Cc2n[nH]c(CSc3ccccc3)n2)cc1,1.226084116
|
| 643 |
+
Cc1ccccc1-n1cc[nH]c(=O)c1=O,1.766635886
|
| 644 |
+
CN(C(=O)C1CCN(c2ncccn2)CC1)C1CCCCCCC1,1.69399061
|
| 645 |
+
CC(Oc1ccc(Cl)cc1)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.461648568
|
| 646 |
+
CC(C)(C)OC(=O)NCc1ccc(C(=N)NC(=O)OCc2ccccc2)cc1,0.413299764
|
| 647 |
+
CC(C)Cn1cnc2c1c(=O)[nH]c(=O)n2CC(C)C,1.743039155
|
| 648 |
+
COc1ccc(Nc2ncnc3sccc23)c(OC)c1,1.60346916
|
| 649 |
+
NC(=O)C1(CCCc2ccccn2)CCNCC1,1.587486465
|
| 650 |
+
COc1cc(F)ccc1-c1ncccc1NC(=O)C(C)C,1.539703239
|
| 651 |
+
Cc1ccc(NS(C)(=O)=O)c(C(=O)N(C)c2ccc3ccccc3c2)c1,1.735439203
|
| 652 |
+
CC(=O)Nc1ccnn1C1CCN(Cc2ccccc2C#Cc2ccccc2)CC1,1.412292509
|
| 653 |
+
CC(C)(C)OC(=O)N1CC=C(CCC(=O)NO)C1,1.643353962
|
| 654 |
+
COc1ccccc1C(=O)Nc1cccc(C#N)c1,1.519040039
|
| 655 |
+
COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1,1.592620821
|
| 656 |
+
CCCC(=O)Nc1ccc(-n2cccn2)nc1,1.655426588
|
| 657 |
+
CC(C)c1nc(O)c2nnn(C[C@@H]3CCCN(C(=O)C(C)(C)C)C3)c2n1,1.64246452
|
| 658 |
+
CC(=O)Nc1ccc(C(=O)N2CCc3ncncc3C2)cc1,1.527114112
|
| 659 |
+
CC(C)CN(c1ncnc2c1cnn2C)C1CC1,1.470851325
|
| 660 |
+
CONC(=O)c1ccccc1Nc1cc(Nc2cc(C)nn2C(C)C)ncc1Cl,1.384263786
|
| 661 |
+
CCn1nccc1-c1n[nH]c(=O)n1Cc1ccccc1,1.430719888
|
| 662 |
+
Cc1ccc(N/N=C2\C(=O)N(C)N=C2Nc2ccccc2Cl)cc1,-0.301029996
|
| 663 |
+
c1cnn(-c2ccc(-c3ccc(NC4CC4)nn3)cc2)c1,-0.107905397
|
| 664 |
+
Cc1ccc2nc(C)c(C(=O)N3CCC(C(=O)Nc4ccncc4)CC3)cc2c1,1.719828286
|
| 665 |
+
O=C(CCOc1ccccc1)N1CCCC(c2n[nH]cc2-c2ccc(Cl)cc2)C1,-0.096910013
|
| 666 |
+
CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,0.720159303
|
| 667 |
+
CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1,1.8896378
|
| 668 |
+
Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1,-0.744727495
|
| 669 |
+
CCCc1n[nH]c2c1C(C1CC=CCC1)C(C#N)=C(N)O2,0.487138375
|
| 670 |
+
COc1ccc(-c2cnn3c(N)c(-c4ccccc4)cnc23)cc1OC,-0.721246399
|
| 671 |
+
Cc1cc(C)n2ncc(C(=O)NC3CCCCC3)c2n1,0.693726949
|
| 672 |
+
O=C(CC1CCN(c2ncc(Cl)cn2)CC1)N1CCOCC1,1.709269961
|
| 673 |
+
CC(C)(C)c1csc(NC(=O)C2CC2)n1,1.465977368
|
| 674 |
+
O=C(NCCCNC(=O)c1cc2ccccc2[nH]1)c1ccc2c(c1)OCCO2,1.607455023
|
| 675 |
+
CCNC(=O)c1ccc(CS(C)(=O)=O)cc1,1.611723308
|
| 676 |
+
CC(=O)NCc1ccc(-c2ccccc2C(=O)O)cc1,1.493597449
|
| 677 |
+
Cc1cccc(Cl)c1-n1c(C)n[nH]c1=O,1.207634367
|
| 678 |
+
COc1ncccc1NC(=O)c1cccc(C)n1,1.378034322
|
| 679 |
+
COc1ncc(-c2cccc(N(C)C)c2)c(OC)n1,1.396199347
|
| 680 |
+
c1cnc(N2CCC(Cc3ccncc3)CC2)nc1,1.764176132
|
| 681 |
+
COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C#N)s3)c2cc1OC,-0.522878745
|
| 682 |
+
CC(C)(C)c1csc(CCNC(=O)N2CCSCC2)n1,1.839540893
|
| 683 |
+
O=C(NCc1ccc(F)cc1)c1ccc(-n2ccnc2)nc1,1.850033258
|
| 684 |
+
O=C(CCc1ccc2c(c1)OCO2)Nc1cccc2cnccc12,1.650501795
|
| 685 |
+
O=C(Cn1cccc(C(=O)Nc2cccc(-n3cccn3)c2)c1=O)NC1CCCCC1,-0.096910013
|
| 686 |
+
CC(C)c1nc2c(n1C)CCN(c1ncnc3ccsc13)C2,1.735199548
|
| 687 |
+
Cc1nccn1CCNC(=O)C(C)(C)C,1.418135498
|
| 688 |
+
CCN1CCC(Nc2nc(C)cc(C)c2C#N)CC1,1.63748973
|
| 689 |
+
Cc1cc(C(=O)Nc2c(C)nn(C(C)C)c2C)c2ccc(F)cc2n1,1.703205371
|
| 690 |
+
COc1ccc(CCn2c(C)c3c(=O)n(-c4nc5ccccc5s4)[nH]c3cc2=O)cc1,1.352761192
|
| 691 |
+
COc1ccccc1-c1nc(C(=O)O)cs1,1.737192643
|
| 692 |
+
COc1cccc(CNc2ncc(-c3ccccc3)n2C)c1,1.37051309
|
| 693 |
+
Cc1cccnc1CNc1ccc(C#N)cc1F,1.556181847
|
| 694 |
+
O=C(COCC1CC1)N1CCCc2ncccc21,1.53032779
|
| 695 |
+
O=C(CCCOc1ccccc1)N1CCCC1,1.484299839
|
| 696 |
+
Cc1cccc(NC(=O)CN(C)c2ncccc2F)n1,1.566201719
|
| 697 |
+
C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,0.93399
|
| 698 |
+
Cc1nc(O)c2c(n1)CN(Cc1ccccc1)CC2,1.630326155
|
| 699 |
+
C#CCNC(=O)CN1C(=O)c2ccccc2C1=O,1.589837943
|
| 700 |
+
CCN1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1,1.409764104
|
| 701 |
+
N#Cc1ccccc1Cn1nnc(-c2ccccc2)n1,1.058805487
|
| 702 |
+
O=c1[nH]c2ccccc2n1C1CCN(CCOc2ccccc2)CC1,1.675778342
|
| 703 |
+
COc1ccc2c(c1)C=C(CN1CCC(c3cc(-c4cncnc4)cc(C)n3)CC1)CO2,1.358886204
|
| 704 |
+
O=C(NCc1ccc(F)cc1)C1(Cc2ccc(-c3cccnc3)cc2)CCOCC1,1.941759814
|
| 705 |
+
CN1C(=O)[C@H](Cc2ccccc2)N[C@@H]1C(C)(C)C,1.482015576
|
| 706 |
+
CC(=O)c1c(C)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12,-0.27572413
|
| 707 |
+
Nc1cncc(-c2ccc(CN3CCCCC3)cc2)c1,1.414304688
|
| 708 |
+
CCc1nnnn1Cc1noc2c1CCCC2,1.366236124
|
| 709 |
+
Cc1cc(N)n(-c2ncnc3sc(C)c(-c4ccc(Cl)cc4)c23)n1,0.800717078
|
| 710 |
+
COCc1nc(C2CCN(CCO)CC2)no1,1.557507202
|
| 711 |
+
Cc1cn2nc(-c3cc(=O)n4cc(N5CCNC6(CC6)C5)ccc4n3)cc(C)c2n1,1.556423121
|
| 712 |
+
Cc1nn(Cc2cccc(Br)c2)c(C)c1C(=O)O,1.710878618
|
| 713 |
+
CN(CC(N)=O)Cc1cc2c(cc1Br)OCO2,1.843232778
|
| 714 |
+
Cc1nc(NC(c2nccn2C)C2CC2)c2sccc2n1,1.710117365
|
| 715 |
+
Cc1cc(C)n(-c2cc(Nc3ccccc3C)ncn2)n1,0.240549248
|
| 716 |
+
CCC(=O)NCc1cc(C2CC2)n(C2CCCC2)n1,1.397940009
|
| 717 |
+
COCC(=O)Nc1cccc(-n2cccc2)c1,1.706632451
|
| 718 |
+
C#CCN1CCN(C(=O)CCS(C)(=O)=O)CC1,1.867762025
|
| 719 |
+
C=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1C,1.729974286
|
| 720 |
+
CSc1ccc(-c2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)cc1,1.709269961
|
| 721 |
+
Cc1cc2ccccc2n1CC(=O)N(C)Cc1cnn(C)c1,1.67651071
|
| 722 |
+
CN(C)c1cc(CNC(=O)C2CCOCC2)ccn1,1.614897216
|
| 723 |
+
O=C(CSc1ccc(F)cc1)N1CCCC1,1.558468563
|
| 724 |
+
CCc1cnc(CCNc2cncc(Cl)n2)s1,1.68115075
|
| 725 |
+
Cc1csc(N(C(=O)c2cc3c(C)nn(C)c3s2)C2CC2)n1,1.758381942
|
| 726 |
+
CN(Cc1cccc(C#N)c1)Cc1cnn(C)c1,1.507180977
|
| 727 |
+
CN(Cc1c(F)cccc1Cl)C(=O)C1(C#N)CCCC1,1.547159121
|
| 728 |
+
CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12,0.089905111
|
| 729 |
+
N#CC1(CN2CCc3cc(-c4ccccc4)oc3C2)CC1,1.480868924
|
| 730 |
+
O=C(Nc1ccc2sccc2c1)N1CCCN(C(=O)Oc2ccccc2)CC1,1.57818061
|
| 731 |
+
Cc1cc(-c2cnn(CCNC(=O)c3sc(C)nc3C)c2C2CC2)on1,1.826851948
|
| 732 |
+
CC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)CC1,-0.013228266
|
| 733 |
+
CC(C)(C)Cc1nnc(-c2cnc3onc(C4CCCC4)c3c2)o1,0.600972896
|
| 734 |
+
c1ccc2c(c1)CCN(Cc1nnc3n1CCC3)C2,1.547774705
|
| 735 |
+
CN1CCN(c2ncncc2-c2nc(-c3ccccc3)no2)CC1,1.751048035
|
| 736 |
+
Cc1nnc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)s1,0.130333768
|
| 737 |
+
Cn1cc(CCNC(=O)N2CCCc3c(F)cccc32)cn1,1.62838893
|
| 738 |
+
Cc1cc(C)n(-c2ccc(CNC(=O)c3ccc4c(c3)CCO4)cn2)n1,0.586587305
|
| 739 |
+
Cc1cc(F)ccc1CC(=O)N[C@@H]1CCOC[C@H]1OCCO,1.679064318
|
| 740 |
+
CS(=O)(=O)Cc1cc(-c2ccccc2)on1,1.496098992
|
| 741 |
+
COCC(=O)N1CC[C@H](c2nnc(-c3ccc(C)cc3)o2)C1,1.722140125
|
| 742 |
+
CC(C)C[C@@H](C(N)=O)n1ccnc1-c1cccc2ccccc12,1.513883186
|
| 743 |
+
COc1ccc(N2CCCN(CC3CCN(C(=O)C4CC4)CC3)CC2)cc1,1.775974331
|
| 744 |
+
CCc1nnc2c3ccccc3nc(Nc3ccc(OC)cc3)n12,-0.853871964
|
| 745 |
+
Cc1ccc(Cn2nccc2NC(=O)c2ccncc2)o1,1.525951341
|
| 746 |
+
N#Cc1cc2c(nc1SCc1cccnc1)CCCCCC2,-0.657577319
|
| 747 |
+
CCCOc1ccccc1C(=O)N1CC(Oc2cccc(OC)c2)C1,1.626340367
|
| 748 |
+
CC(C)(Oc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1)C(=O)O,1.657055853
|
| 749 |
+
N#CCCCN1CCC(c2c[nH]c3ccccc23)CC1,1.737033531
|
| 750 |
+
COc1cc2c(cc1OC)CN(C(=O)C1CCCN(C(C)=O)C1)CC2,1.740362689
|
| 751 |
+
O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-n2cnc(C3CC3)c2)ccn1,1.653212514
|
| 752 |
+
O=C(Nn1cnc2ccccc21)c1cc(Cl)ccc1F,1.604550033
|
| 753 |
+
NCc1cccnc1OCc1ccccc1,1.406369835
|
| 754 |
+
CN1CC(=O)N(CCCC(=O)Nc2cccc(C#Cc3cccs3)c2)C1=O,1.635483747
|
| 755 |
+
COc1cccc2c1Oc1nc(-c3ccccc3)[nH]c(=S)c1C2,-0.455931956
|
| 756 |
+
O=C(Nc1cccc2cnccc12)c1cccc(F)c1,1.677880582
|
| 757 |
+
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCNC1,1.601516784
|
| 758 |
+
Cc1cnn(C2CN(CC3(O)CCCCC3)C2)c1,1.5132176
|
| 759 |
+
Cc1sc2nc(CN3CCCC3)nc(N)c2c1C,1.649821463
|
| 760 |
+
O=C(Cc1ccc2c(c1)CCCC2)Nc1ccc(-n2cnnn2)cc1,-0.022276395
|
| 761 |
+
O=C(NC1CCCCCC1)c1ccc(CSc2nc3ccccc3[nH]2)cc1,0.432969291
|
| 762 |
+
O=C(Nc1cccc(Cl)c1F)c1cccc(N2CCCC2=O)c1,0.531478917
|
| 763 |
+
Cc1cnn(Cc2cc(F)ccc2F)c1N,1.615318657
|
| 764 |
+
CS(=O)(=O)Cc1ccn(-c2ccccc2)n1,1.507855872
|
| 765 |
+
COc1ccc(OCC(=O)N2CCN(C)CC2)cc1,1.72057272
|
| 766 |
+
CN(C)S(=O)(=O)N1CCC(c2ccc3c(NCc4ccccc4F)n[nH]c3n2)CC1,-0.823908741
|
| 767 |
+
Cc1ncccc1CNc1nnc(C(C)(C)C)s1,1.612041745
|
| 768 |
+
Cc1nc2ccc(NC(=O)c3sc(-c4ccccn4)nc3C)cc2s1,0.113943352
|
| 769 |
+
Cc1oc(C)c(C(=O)N2CCNC(=O)C2)c1Br,1.858837851
|
| 770 |
+
O=C(c1ccc(Cn2nnc(-c3cccc(F)c3)n2)cc1)N1CCCC1,1.033423755
|
| 771 |
+
Cc1nc(CC2CCN(S(=O)(=O)c3cn(C)cn3)CC2)cc(NC2CCCC2)n1,1.77480883
|
| 772 |
+
Cc1nccc(-c2cccc(NCC(=O)NCC(=O)N3CCCC3)c2)n1,1.842297134
|
| 773 |
+
Cc1ccccc1NC(=O)CN1C(=O)CCC1=O,1.559547556
|
| 774 |
+
CSCC(=O)Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1,-0.431798276
|
| 775 |
+
O=C(c1ccc(O)nc1)N1CCN(c2ncccn2)CC1,1.63447727
|
| 776 |
+
Cc1cccc2c1Oc1nc(-c3ccccc3)[nH]c(=S)c1C2,-0.48148606
|
| 777 |
+
Cc1noc(OCC(=O)N2CCCCCC2)n1,1.701049631
|
| 778 |
+
O=C(O)c1cnn(-c2ccncc2)c1C(F)F,1.503654519
|
| 779 |
+
Cc1ccc(-c2cnc(N)cn2)c2cccnc12,1.502973059
|
| 780 |
+
Cc1nccc(C2CCN(Cc3ncc[nH]3)CC2)n1,1.905364069
|
| 781 |
+
Cc1nnc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)s1,0.462397998
|
| 782 |
+
COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)s2)c1,1.591064607
|
| 783 |
+
COc1ccc(-c2ccc(CN(CCN(C)C)Cc3ccncc3)cc2)cc1,1.74647851
|
| 784 |
+
CCCc1cc(N2CCc3c(nc(C(C)C)n3C)C2)n2ncnc2n1,1.751086555
|
| 785 |
+
Cc1noc(C)c1C(=O)N1CCCN(c2ccc(F)cc2)CC1,1.745074792
|
| 786 |
+
CCOc1ccccc1NC(=O)C(=O)NCc1ccccc1F,-0.468521083
|
| 787 |
+
Cc1cccc(C(=O)N(C)CCc2cnccn2)c1,1.48258777
|
| 788 |
+
Cc1csc(CCNc2ncccc2C#N)n1,1.505963518
|
| 789 |
+
Cc1cc(OCC(=O)N(C)C2CCCCCCC2)no1,1.642068627
|
| 790 |
+
CS(=O)(=O)CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.798305282
|
| 791 |
+
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F,-0.455931956
|
| 792 |
+
COc1cccc(CN(C)c2ncnc3c2CN(C)CC3)c1,1.761401558
|
| 793 |
+
Cc1nccc(-c2cn(Cc3ccccc3)c3cnccc23)n1,1.527333397
|
| 794 |
+
Cc1cc(OCc2ncc(C(C)(C)C)o2)nn1C,1.266936911
|
| 795 |
+
O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O,1.623042434
|
| 796 |
+
O=C(Cc1ccc2ccccc2c1)NCCc1nc2ccccc2[nH]1,1.464638559
|
| 797 |
+
O=C(O)CNc1nc(-c2ccccc2)nc2ccccc12,1.404149249
|
| 798 |
+
Fc1ccccc1-c1noc(-c2ccc(NCCc3cnccn3)nc2)n1,0.741151599
|
| 799 |
+
O=C(Nc1ccccc1-n1ccnc1)c1ccc(F)cc1,1.783689236
|
| 800 |
+
Cc1ccc(F)c(N(C#N)Cc2nccn2C(F)F)c1,1.654080235
|
| 801 |
+
CC(=O)NCCCOc1ccc(CN2C[C@H](Oc3cccc(C)c3)[C@@H](O)C2)cc1,1.652052848
|
| 802 |
+
O=C(O)c1cc(Cl)cc2cccnc12,1.429429264
|
| 803 |
+
Fc1ccc(CNc2nnc(-c3ccc4c(c3)OCO4)o2)cc1,0.409933123
|
| 804 |
+
CC(C)(C)C(=O)N1CCC(NS(C)(=O)=O)CC1,1.754730469
|
| 805 |
+
Cc1nn(-c2ccc(F)cc2)c2ncc(C(=O)Nc3nc(C4CC4)cs3)cc12,0.728353782
|
| 806 |
+
Cc1cc(Oc2cnccn2)ccc1N,1.340444115
|
| 807 |
+
Cc1ccnc(-n2nccc2NC(=O)N2CCCN(C)CC2)c1,1.501470072
|
| 808 |
+
CC(C)(C)n1cc(CNc2cccnc2)cn1,1.405687787
|
| 809 |
+
Cc1cnc(-n2cnnc2)c(-c2cccc(Cl)c2Cl)c1,1.269512944
|
| 810 |
+
O=C(CSc1nccn1C1CC1)Nc1c(Cl)cc(Cl)cc1C(=O)O,0.385606274
|
| 811 |
+
Cn1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)n1,1.498310554
|
| 812 |
+
CN(Cc1ccc2c(c1)OCO2)Cc1ccccc1C#N,1.448087667
|
| 813 |
+
CCC1(O)CN(c2ncccc2C#N)C1,1.356025857
|
| 814 |
+
O=C(c1ccc(F)cc1)N1Cc2nc[nH]c2C[C@H]1c1nc(-c2ccc(Cl)cc2)no1,1.305351369
|
| 815 |
+
Cc1nc2ccccc2c(N)c1C(=O)/C=C/c1ccccc1,1.617105231
|
| 816 |
+
CNc1cc(C)nc(-c2ccnc3c2ccn3C)n1,1.465382851
|
| 817 |
+
Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1,1.440279213
|
| 818 |
+
COc1cccc(N(C)CCC(=O)N2CCC(c3ccc(-c4ccc(N)nc4)cn3)CC2)c1,1.672282625
|
| 819 |
+
C=CCN(Cc1cccnc1)c1nc(C)nc2sccc12,1.65829765
|
| 820 |
+
O=C(c1ccc2c(c1)OCO2)N1CCC(c2n[nH]c(C3CC3)n2)CC1,1.432006687
|
| 821 |
+
CNC(=O)CCc1nc(-c2ccccn2)no1,1.702861171
|
| 822 |
+
Cn1cnnc1CCn1ccnc1-c1cc2ccccc2s1,1.517855419
|
| 823 |
+
Cc1nn(C)c2sc(C(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)cc12,1.867644234
|
| 824 |
+
CCc1nc(C)c(Cn2ccnc2-c2cnc(N3CCCC3)nc2)s1,1.544688022
|
| 825 |
+
O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccc(NC(=O)c2cccs2)cc1,1.734559822
|
| 826 |
+
Cc1cn[nH]c1C1(C)CCN(Cc2cnn(C)c2)CC1,1.452859336
|
| 827 |
+
COc1ccccc1-c1ccc(CC2(C(=O)NC3CC3)CCOCC2)cc1,1.621280168
|
| 828 |
+
Cc1cc(C)nc(Nc2ccc(C3CCCN(CC(=O)N4CCCC4)C3)nc2)n1,1.823637222
|
| 829 |
+
Cc1cc(C(=O)N(C)C2CCC2)n2nccc2n1,1.958563883
|
| 830 |
+
Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-],1.476396827
|
| 831 |
+
Cc1nn(CCC#N)c(C)c1Oc1ccccc1O,1.564547712
|
| 832 |
+
Cc1ccc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)nc1,-0.744727495
|
| 833 |
+
CCCn1nccc1NC(=O)c1c(C)noc1C,1.498310554
|
| 834 |
+
C#CCOc1ccc(C(=O)NN2CCCC2=O)cc1,1.402948829
|
| 835 |
+
CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1,1.516204735
|
| 836 |
+
N#CCn1c(C(=O)O)cc2ccccc21,1.618152733
|
| 837 |
+
CC(C)c1nnc(CN2CCN(c3nccs3)CC2)o1,1.716587578
|
| 838 |
+
Cc1ccc(C2=NC3(CCN(Cc4ccc(F)cc4)CC3)NC2=O)cc1,1.104487111
|
| 839 |
+
Cn1cc(C2CCN(CC(=O)N3CCc4sccc4C3)CC2)cn1,1.792251572
|
| 840 |
+
Cc1ccc(CN2CC[C@H](c3nnc(-c4ccccc4F)o3)C2)o1,1.657055853
|
| 841 |
+
CC(C)(C)C(=O)Nc1sc2c(c1C#N)CCC2,0.281033367
|
| 842 |
+
Cn1cc(-c2nc(C(F)(F)F)c[nH]2)cn1,1.604009932
|
| 843 |
+
COc1ccc(C)cc1-c1cccnc1O,1.515873844
|
| 844 |
+
Cc1cc(N(C)Cc2ccc(N)nc2)nc(-c2ccncc2)n1,1.461498527
|
| 845 |
+
O=S(=O)(N1CCOCC1)N1CCN(Cc2ccccc2F)CC1,1.556543708
|
| 846 |
+
COc1ccc(CCCNc2nnc(C)o2)cc1,1.405517107
|
| 847 |
+
COc1ccc2nc(C(=O)Nc3cnc4c(cnn4C(C)C)c3)ccc2c1,-0.823908741
|
| 848 |
+
O=C(CCn1nnc2ccccc2c1=O)Nc1ccncc1,1.329601248
|
| 849 |
+
O=C(Cc1ccc(F)cc1)NCCn1cccnc1=O,1.80126647
|
| 850 |
+
CCOC(=O)N1CCC(Nc2nc3ccccc3s2)CC1,1.691965103
|
| 851 |
+
CO[C@@H](C(=O)Nc1cc2c(C)cc(=O)oc2cc1C)c1ccccc1,1.599883072
|
| 852 |
+
Nc1ccc2c(c1)ncn2CCc1ccccc1,1.584218112
|
| 853 |
+
Cc1ccnc(Oc2cc(N)ccc2C)c1,1.548266545
|
| 854 |
+
Fc1ccc(Nc2nc(N3CCCCC3)c3nccnc3n2)cc1,-0.920818754
|
| 855 |
+
Clc1ccc(C2(c3ccc(-c4cn[nH]c4)cc3)CCNCC2)cc1,1.267171728
|
| 856 |
+
Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1,-0.15490196
|
| 857 |
+
O=C(C1CC1c1ccc(F)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.678973376
|
| 858 |
+
O=c1[nH]c2ccccc2n1C1CCN(CCc2ccncc2)CC1,1.810904281
|
| 859 |
+
Cc1ccc(-c2noc(CCC(=O)N3CCCC3(C)C)n2)cc1F,1.610873
|
| 860 |
+
CCc1cccc(NC(=O)COC(=O)c2cnc(C)cn2)c1,1.748962861
|
| 861 |
+
Cc1ccc(C)n1-c1ccc(CNS(C)(=O)=O)cc1,1.383815366
|
| 862 |
+
CCc1ccc2nc(C)cc(C(=O)N3CC(c4cccnc4)C3)c2c1,1.594171479
|
| 863 |
+
c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)[nH]c3ncnc(NCC4SCCS4)c23)cc1,0.57054294
|
| 864 |
+
C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21,-0.327902142
|
| 865 |
+
CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(-n2ccnc2)nc1,1.813314059
|
| 866 |
+
CC(C)c1nnc(CNC(=O)C2(C)CCC2)n1C,1.714664993
|
| 867 |
+
Cc1noc(C2CCN(CC(N)=O)CC2)n1,1.48784512
|
| 868 |
+
N#Cc1cc(F)c(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)cc1F,1.820201459
|
| 869 |
+
O=C(COc1ncnc2ccccc12)NC12CC3CC(CC(C3)C1)C2,1.780533325
|
| 870 |
+
CCN1CCN(c2ccc(NC(=O)c3ncoc3-c3ccc4ccccc4c3)cc2)CC1,0.008600172
|
| 871 |
+
CC(C)(C)NC(=O)Cn1nc(C(c2ccccc2)c2ccccc2)oc1=O,0.779596491
|
| 872 |
+
COc1cccc2cc(C(N)=S)/c(=N/Nc3ccccc3)oc12,-0.346787486
|
| 873 |
+
NC(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ncoc2-c2ccc3ccccc3c2)c1,-0.619788758
|
| 874 |
+
O=C(COc1ccc(F)cc1F)N1CCNC1=O,1.98686127
|
| 875 |
+
COc1ccc(OC)c(-c2cc(C(=O)N3CCCN(C(C)=O)CC3)no2)c1,1.775974331
|
| 876 |
+
Cc1ccc(-c2noc3nc(C)cc(C(=O)O)c23)cc1,1.871047261
|
| 877 |
+
Cc1cccc(-n2c(S)nnc2CNc2ccc(F)cc2)c1,1.700357528
|
| 878 |
+
CCCn1cc(C(=O)N2CCC(c3n[nH]cc3C(=O)N3CCOCC3)CC2)cn1,1.733197265
|
| 879 |
+
O=C(Nc1nc2ccccc2[nH]1)c1cccnc1,-0.698970004
|
| 880 |
+
CCC1(O)CN(c2ncnc3c2c(Br)nn3C)C1,1.691435152
|
| 881 |
+
Clc1cc2ncc(-n3ccnc3)nc2cc1Cl,0.471291711
|
| 882 |
+
Cc1ccc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,1.112269768
|
| 883 |
+
CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCCO4)CC1,1.648457594
|
| 884 |
+
CCOc1ccc(-c2ccccc2NC(=O)COC)cc1,1.571242851
|
| 885 |
+
O=C(Cc1cccc2ccccc12)NCc1nnc2n1-c1ccccc1CC2,1.669037801
|
| 886 |
+
COCc1cccc(NC(=O)c2cn(C)c3ccccc23)c1,0.56937391
|
| 887 |
+
COc1cc2c(cc1OC)CN(C(=O)C1CCCN(S(=O)(=O)c3cccs3)C1)CC2,1.344392274
|
| 888 |
+
O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1C1CCCC1,-0.387216143
|
| 889 |
+
O=C(NC1CCCCCC1)c1ccc(-c2cnco2)cc1,0.963787827
|
| 890 |
+
O=C(C(c1ccccc1)c1ccccc1)N1CCOCC(Cc2ccc3cnccc3c2)C1,1.547774705
|
| 891 |
+
CSCC[C@@H](CO)n1ccnc1-c1oc2ccccc2c1C,1.864511081
|
| 892 |
+
Cn1c(-c2ccc(F)cc2)cnc1NC(=O)CCC(=O)N1CC(=O)Nc2ccccc21,1.78724788
|
| 893 |
+
C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,1.789580712
|
| 894 |
+
Nc1ccc(CC(=O)Nc2ccccc2F)cc1,1.732071941
|
| 895 |
+
CC(=O)Nc1ccc(Oc2ncnc3scc(-c4ccccc4)c23)cc1,0.949390007
|
| 896 |
+
C/C=C/CC(=O)N1CCC(c2cc(Cc3ccccc3)n[nH]2)CC1,1.38219721
|
| 897 |
+
C1CCC(OCc2noc(C3CC3)n2)CC1,1.209515015
|
| 898 |
+
C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3,1.50758604
|
| 899 |
+
CCOc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CCN(C(C)=O)CC2)cc1,0.382017043
|
| 900 |
+
Cc1cc(C(=O)NC2CCN(c3ncnc4sc(C)c(C)c34)CC2)on1,0.396199347
|
| 901 |
+
COc1ccc(CCC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1,1.921009802
|
| 902 |
+
Cc1noc(-c2ccc(NC(=O)Cc3ccccc3)cc2)n1,0.899820502
|
| 903 |
+
Cc1cccc(Oc2cc(CN)ccn2)c1C,1.478566496
|
| 904 |
+
CC(C)n1ccc(C(=O)N2CCS(=O)(=O)C(C)(C)C2)n1,1.666892211
|
| 905 |
+
Fc1ccc2oc(Cn3nnc(-c4ccsc4)n3)nc2c1,1.480581787
|
| 906 |
+
Cn1ncc2c(Oc3cccc(Oc4ccccn4)c3)ncnc21,1.600101256
|
| 907 |
+
Cc1cc(NC(=O)CCc2c(C)nn(C)c2C)no1,1.704750904
|
| 908 |
+
Cc1cc(N(C)C)nc(-n2cnc(C#N)n2)n1,1.36660971
|
| 909 |
+
O=C(Nc1ccccn1)c1cccc2ccccc12,1.547282308
|
| 910 |
+
O=C(NCc1ccc(O)cc1)Nc1ccncc1F,1.577836341
|
| 911 |
+
O=C1N=C2C=CC=CN2C12Cc1ccccc1C2,1.572871602
|
| 912 |
+
CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1,1.596926814
|
| 913 |
+
O=C(O)c1ccc(CN2CC[C@H](c3nc4cc(Cl)ccc4o3)C2)cc1,1.51054501
|
| 914 |
+
Oc1ccc(CN2CCN(c3cccc(Cl)c3)CC2)cc1,0.342422681
|
| 915 |
+
CCc1ccc(-c2nccn2Cc2c(C)nn(CC)c2C)o1,1.607776604
|
| 916 |
+
CC(C)NS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(=O)(=O)NC(C)C)ccc12,-0.327902142
|
| 917 |
+
O=C(c1ccccc1-c1ncc(-c2ccccc2F)o1)N1CCC1,1.639586087
|
| 918 |
+
NCc1cccc(C(=O)N2CCCC2)c1,1.404833717
|
| 919 |
+
CC(C)c1cccc(CN2C(=O)N(C)C3(CCCCC3)C2=O)n1,1.544440137
|
| 920 |
+
Cn1c(CNC(=O)Cc2ccccc2)nc2ccccc21,1.650987094
|
| 921 |
+
N#Cc1c(O)nc(SCc2cccc(F)c2F)nc1C1CC1,0.322219295
|
| 922 |
+
COCc1ccccc1CNc1ccc2cc(C#N)ccc2n1,0.416640507
|
| 923 |
+
CCCCN(C)C(=O)Nc1cc(C)ccn1,1.396548038
|
| 924 |
+
COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1,1.110926242
|
| 925 |
+
O=C(Nc1ccn(Cc2ccccn2)n1)c1c(F)cccc1I,1.786609473
|
| 926 |
+
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(OCC3CC3)nc2O1,-0.15490196
|
| 927 |
+
OCC1CCCCN1Cc1ccc(Cl)c(Cl)c1,1.62324929
|
| 928 |
+
CN(C)c1cccc(C(=O)N2CCCC(c3cccc(-c4cccs4)n3)C2)c1,0.322219295
|
| 929 |
+
N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccc(OCC2CC2)cc1,-0.283996656
|
| 930 |
+
Cc1nc(-c2ccc(Cl)c(Cl)c2)n(CC(C)(C)O)n1,1.622524862
|
| 931 |
+
Cc1cc(NC(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)no1,-0.522878745
|
| 932 |
+
CCONC(=O)Cc1coc2c(C)c(C)ccc12,1.534026106
|
| 933 |
+
CCCn1ncc2[nH]c(C3CCCCC3)nc21,1.350829274
|
| 934 |
+
COc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)ccc1OCC(N)=O,1.472171147
|
| 935 |
+
Cc1ccc(S(=O)(=O)Cc2nc(-c3ccc(C(=O)NCc4cccnc4)cc3)oc2C)cc1,-0.48148606
|
| 936 |
+
Cc1ccc(CNC(=O)c2cccnc2)n1C,1.608526034
|
| 937 |
+
CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O,1.649626887
|
| 938 |
+
O=C(c1cccc(N2CCNC2=O)c1)N1CCc2ccccc2C1,1.626340367
|
| 939 |
+
Cc1oc(C)c(C(=O)Nc2ccn(C)n2)c1C,1.564666064
|
| 940 |
+
CC1(C)CN(CC(=O)NCC#N)c2cccc(Cl)c21,1.455453969
|
| 941 |
+
Cc1cc(NC(=O)c2cccs2)no1,1.500099192
|
| 942 |
+
O=C(CN1CCc2ccccc21)N1CCC(c2nc3ccccc3[nH]2)CC1,1.720159303
|
| 943 |
+
Cc1ccnc(NC(=O)CN(C)c2ncnc3sc4c(c23)CCC(C)C4)c1,0.588831726
|
| 944 |
+
O=C(CCc1ccccc1)N1CCC(c2cccc(Cc3ccc(F)cc3)n2)CC1,0.653212514
|
| 945 |
+
Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1,0.51851394
|
| 946 |
+
COc1cc(CCNC(=O)c2nc3cccc(C)n3c2F)cc(OC)c1,1.596926814
|
| 947 |
+
c1cc2cc[nH]c2c(CC2CN(C3CCCC3)C2)n1,1.268811904
|
| 948 |
+
Cc1ccc(C(=O)COC(=O)c2cc(O)nc3ccccc23)cc1,-0.161150909
|
| 949 |
+
CC(C)(C)NC(=O)NCCn1nc2c(cc1=O)CCCC2,1.676327734
|
| 950 |
+
CCONC(=O)c1sc(C)nc1C,1.462397998
|
| 951 |
+
CCn1nccc1CNc1nnc(-c2ccc(OC)cc2)o1,1.433289685
|
| 952 |
+
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O,1.6642658
|
| 953 |
+
COc1ccc(Nc2nc3ccccc3c3nncn23)cc1,-0.853871964
|
| 954 |
+
CCc1ccccc1NC(=O)c1cc(C)nc2onc(C)c12,1.123851641
|
| 955 |
+
CCn1c(=O)n(CC)c2cc(N)ccc21,1.574031268
|
| 956 |
+
CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCNC[C@@H]3C[C@H]21,1.628286731
|
| 957 |
+
Cn1cc(-c2nnc(NCc3ccc4ccccc4c3)o2)cn1,1.050379756
|
| 958 |
+
Cc1nn(-c2ccc(C(=O)O)cc2C#Cc2ccccc2)c(C)c1C,1.666424373
|
| 959 |
+
CN(C)C1CN(c2nc(-c3cnccn3)nc3sc4c(c23)CCCC4)C1,1.568084331
|
| 960 |
+
Cc1ccc(C)c(OCCN(C)C(=O)c2ccc3c(c2)nnn3C)c1,1.465828815
|
| 961 |
+
Cc1ccc(C(=O)Nc2cccc(C(=O)N(C)C)c2)cn1,1.656002321
|
| 962 |
+
Cc1cc(C)c2c(c1)CCCN2C(=O)c1ccc(-c2nnc(C)o2)cc1,1.717670503
|
| 963 |
+
Fc1ccc(F)c2c(NCc3ccc(N4CCOCC4)nc3)ccnc12,1.645225712
|
| 964 |
+
O=C(NCC#CCN1CCc2ccccc2C1)NCc1ccc(F)cc1,1.524655712
|
| 965 |
+
COc1cccc(C(=O)C[n+]2cc(-c3ccc(F)cc3)n(C)c2N)c1,1.869994
|
| 966 |
+
O=C(NC1CCCC1)c1cc(C2CC2)nc2ccccc12,1.269512944
|
| 967 |
+
COCCOCc1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1,1.153509989
|
| 968 |
+
Cc1cc(C)c(-c2csc(NC(=O)Cn3cnnn3)n2)c(C)c1,-0.920818754
|
| 969 |
+
CNC(=O)c1cn(C)nc1CC1CCN(Cc2cnc(-c3ccc(OC)cc3)nc2)CC1,1.759743368
|
| 970 |
+
CCn1ccc2cc(C(=O)N3CCN(c4ccc(C)cc4)C(=O)C3)ccc21,1.660201201
|
| 971 |
+
Cc1cc(NCc2ccnc(N3CCCC3)c2)c2ccccc2n1,1.507451061
|
| 972 |
+
CC(C)c1nccn1-c1cccc([C@@H]2CCCN2C(=O)CCc2ccccc2)n1,1.707570176
|
| 973 |
+
CCC(=O)N(C)CC(=O)Nc1cccc(F)c1,1.651084089
|
| 974 |
+
Cn1c(=O)n(C2CCCC2)c(=O)c2c(F)cccc21,1.41447195
|
| 975 |
+
CCN(CC#N)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2,1.607562243
|
| 976 |
+
Nc1nnc(-c2ccc3c(c2)OCCO3)o1,1.368658712
|
| 977 |
+
Cc1nc(-c2ccccc2)ccc1C(=O)NC1CCCC1,1.612359948
|
| 978 |
+
O=S(=O)(c1cn[nH]c1)N1CCCC(c2cccc(-c3cccc(Cl)c3)n2)C1,0.161368002
|
| 979 |
+
Cn1c(=O)n(C)c2cc(CN3CCC(c4ccc(Cc5ccccc5F)cn4)CC3)ccc21,1.752509401
|
| 980 |
+
CN(c1ccccc1)S(=O)(=O)c1csc(C(=O)Nc2ccc(C(=O)O)cc2)c1,1.904607364
|
| 981 |
+
Cc1cnc(CS(=O)(=O)C2CCCC2)cn1,1.558708571
|
| 982 |
+
Cc1ccc(C)c(OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c1,0.527629901
|
| 983 |
+
N#Cc1cnn(-c2ccc(F)cc2)c1N,1.46478752
|
| 984 |
+
O=C(CSc1nc2nc(O)cc(O)c2s1)c1ccc(-c2ccccc2)cc1,0.84509804
|
| 985 |
+
O=C(NCc1ccc2c(c1)OCCO2)c1sccc1C1CC1,1.493876111
|
| 986 |
+
CNC(=O)c1cc(-c2ccccc2)no1,1.567731963
|
| 987 |
+
CCOC(=O)c1cccnc1-c1ccc2[nH]ccc2c1,1.565847819
|
| 988 |
+
CCOC(=O)C1(Cc2cc(-c3ccc(F)cc3)no2)CCN(Cc2ccccc2O)CC1,0.84135947
|
| 989 |
+
c1ccc2c(N3CCn4c(nnc4C4CC4)C3)ncnc2c1,1.637589786
|
| 990 |
+
CN(Cc1ccccc1)C(=O)c1ccc(-n2cccn2)nc1,1.588831726
|
| 991 |
+
Cc1cc(C)c2c(N(C)CCC(C)C)ncnc2n1,1.573683693
|
| 992 |
+
CC(=O)NCC1CCN(C(=O)c2cncn2-c2ccc(F)cc2)CC1,1.665580991
|
| 993 |
+
CN(C)[C@@H]1CN(C(=O)CCn2cnc3ccccc32)C[C@H]1O,2.179264464
|
| 994 |
+
Cc1c[nH]c(=O)n1-c1ccc(C(=O)Nc2ccc3ccccc3n2)cc1,0.770852012
|
| 995 |
+
O=C1CCCc2nc(Nc3nc(-c4ccccc4)c4ccccc4n3)ncc21,-0.795880017
|
| 996 |
+
O=C(O)c1ccccc1-n1cnc(CN2CCCC2)c1,1.588383768
|
| 997 |
+
Cc1ccc(CNC(=O)c2cccs2)cn1,1.718750735
|
| 998 |
+
CC(C)(C)NC(=O)c1cncn1C1CCN(c2ccc(-c3nnc(C(F)(F)F)o3)cn2)CC1,1.786254396
|
| 999 |
+
CC(C)(C)C[C@@H]1COCc2nc(OCc3ccccn3)cc(=O)n21,1.7930916
|
| 1000 |
+
Cc1nc(CN(C)C(=O)C2c3ccccc3-c3ccccc32)no1,1.513483957
|
| 1001 |
+
COc1ccncc1NCc1ccc2c(c1)OCCO2,1.492620722
|
| 1002 |
+
Cc1ccc2oc([C@H]3CCN(Cc4cccs4)C3)nc2c1,1.419955748
|
| 1003 |
+
c1ccc2c(c1)CN(c1cnc3ccccc3n1)CCN2,1.399500661
|
| 1004 |
+
CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,1.810232518
|
| 1005 |
+
Cc1c(C)n(Cc2ccccc2)c2ncnc(N)c12,1.634678752
|
| 1006 |
+
CC(C(=O)Nc1ccccc1)N1CCCC(c2nc3ccccc3o2)C1,1.42894429
|
| 1007 |
+
O=C(c1sc(N2CCOCC2)nc1-c1ccccc1)N1CCCCC1,1.766115283
|
| 1008 |
+
CC(=O)NC1CCN(Cc2cccc(-c3cccnc3)c2)CC1,1.411619706
|
| 1009 |
+
CC(C)CC(=O)Nc1cccnc1N(C)C,1.481299273
|
| 1010 |
+
Fc1ccccc1CN1CCN(c2ncccn2)CC1,1.558708571
|
| 1011 |
+
CC(=O)N1CCC(c2ccc(C(=O)O)cn2)CC1,1.704150517
|
| 1012 |
+
O=C(NCCc1csc(N2CCCC2)n1)N1CCSCC1,1.720985744
|
| 1013 |
+
O=C(NCc1cccnc1)c1sccc1-c1ccccc1,1.816771412
|
| 1014 |
+
O=C(NCCc1cnn(-c2ccccc2)c1)N1CCC1,1.597695186
|
| 1015 |
+
NC(=O)COc1ncnc2ccccc12,1.679881942
|
| 1016 |
+
CCCN(C(=O)c1c(CC)noc1C)C1Cc2ccccc2C1,1.571475904
|
| 1017 |
+
O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc(-n2cncn2)cc1,-0.744727495
|
| 1018 |
+
CCN(C(=O)CO)[C@H]1CN(/C(=N\C#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)c(Cl)c1,0.367355921
|
| 1019 |
+
CC(C)n1nnnc1-c1ccc(N)cc1F,1.371806459
|
| 1020 |
+
Cc1nc2cc(-c3nccn3C)nn2c(NCc2cccnc2)c1C,1.746011108
|
| 1021 |
+
Cc1nc2cc(NC(=O)Cc3c(C)nc4ccccc4c3C)ccc2o1,1.363799945
|
| 1022 |
+
COc1nc(C#N)c(N2CCOCC2)o1,1.647480773
|
| 1023 |
+
O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCCN1CCCC1,1.7182525
|
| 1024 |
+
COc1cc(CNCCN2CCOCC2)cc(Cl)c1OCc1ccccc1,1.728434951
|
| 1025 |
+
O=C(Nc1nncs1)c1ccc(N2CCC3(CCCCC3)C2)nc1,-0.180456064
|
| 1026 |
+
Cc1cccnc1NC(=O)Cc1coc2c(C)c(C)ccc12,1.873262459
|
| 1027 |
+
Cc1cc(N(C)C)nc(-n2ccnc2)n1,1.454692449
|
| 1028 |
+
CC(C)(C)OC(=O)N1CCNC(=O)C1,1.535167485
|
| 1029 |
+
O=C(c1cccnc1)N1CCCC(c2cccc(-c3cccc(Cl)c3)n2)C1,1.555698895
|
| 1030 |
+
CC(C)(C)CC(=O)N1CCC(OCCCN)CC1,1.70457945
|
| 1031 |
+
CC(=O)N1CCN(CCNC(=O)N2CCc3sccc3C2)CC1,1.746244872
|
| 1032 |
+
c1cc(CN2CCC(c3ccn[nH]3)CC2)ccn1,1.450249108
|
| 1033 |
+
O=C(Cc1ccc2c(c1)CCC2)Nc1nc2ccccc2o1,0.559906625
|
| 1034 |
+
Cc1n[nH]c(-c2c(C)c3cc(F)ccc3n2C)n1,1.371067862
|
| 1035 |
+
CC1(c2nnc(-c3ccc4c(c3)OCCO4)o2)CCOCC1,1.610660163
|
| 1036 |
+
CCOC(=O)Cc1c(C)[nH]c2c(-c3ccccc3)cnn2c1=O,1.173768823
|
| 1037 |
+
COc1cccc(CN2CCN(C(=O)Cc3ccc(C)cc3)[C@@H](C)C2)c1,1.643452676
|
| 1038 |
+
COc1cc(CNc2nnn[nH]2)cc(Br)c1OCc1ccc(Cl)cc1,0.274157849
|
| 1039 |
+
C(=C/c1ccccc1)\CNCc1ccc2c(c1)OCO2,1.602819342
|
| 1040 |
+
Cc1n[nH]c(C)c1CCC(=O)N1CCOCC1,1.40790054
|
| 1041 |
+
CNc1ccc(/C=C/C=C/c2nc3ccc(O)cc3s2)cn1,-0.657577319
|
| 1042 |
+
COCC1CCN(c2noc(-c3cccs3)n2)CC1,1.109578547
|
| 1043 |
+
FC(F)(F)c1nccc(NCCSc2nc3ccccc3o2)n1,1.65195607
|
| 1044 |
+
Cc1cc2cc(C(=O)N(Cc3ccc4c(c3)OCO4)C3CC3)ccc2o1,1.069668097
|
| 1045 |
+
CS(=O)(=O)N1CCc2c(cccc2NC(=O)c2ccc(F)cc2)C1,-0.431798276
|
| 1046 |
+
CC(C)(C)C(=O)N1CCC(CN2CCCC[C@@H]2CO)CC1,1.699837726
|
| 1047 |
+
CC(C)c1cc(NC(=O)Cn2nc(-c3ccccc3)ccc2=O)[nH]n1,0.813580989
|
| 1048 |
+
Nc1nc(CN2CCN(c3ccc(F)cc3)CC2)cs1,1.755722445
|
| 1049 |
+
N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1,1.154423973
|
| 1050 |
+
COc1nn(C)cc1C(=O)Nc1cccc(-c2cnc3n2CCC3)c1,1.559308011
|
| 1051 |
+
Cc1nc2cc(C(=O)N3CCc4nc5ccccc5c(=O)n4CC3)ccc2n1C,1.827756863
|
| 1052 |
+
CN(C(=O)OC(C)(C)C)c1ccc2ccccc2n1,-0.552841969
|
| 1053 |
+
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,1.221414238
|
| 1054 |
+
COc1ccc(NC(=O)C(C)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,1.27989498
|
| 1055 |
+
CCCS(=O)(=O)N1CCCC(C(=O)N2CCc3ccccc3C2)C1,1.738780558
|
| 1056 |
+
COc1cc2nc(N)sc2cc1OC,1.513483957
|
| 1057 |
+
Cc1nc(N2CCc3c(ncn3C)C2)c2c(C)c(C)sc2n1,1.676967814
|
| 1058 |
+
Cc1ccc(-c2csc(CC(N)=O)n2)cc1C,1.55448916
|
| 1059 |
+
Cc1ccccc1N(CC(=O)O)S(C)(=O)=O,1.649918719
|
| 1060 |
+
N#CCN(CN1C(=O)CC2(CCCC2)C1=O)C1CC1,1.585686278
|
| 1061 |
+
CNC(=O)c1ccc(CN(C)c2c(F)cc(C#N)cc2F)cc1,1.197004728
|
| 1062 |
+
CCCCCCCC/C(=C\CCCCCCCC(=O)O)[N+](=O)[O-],1.103803721
|
| 1063 |
+
C=CC(=O)Nc1cccc(Sc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1,-0.397940009
|
| 1064 |
+
O=C(Nc1ccn(Cc2ccc(O)cc2C(F)(F)F)n1)c1c(F)cccc1F,1.637989781
|
| 1065 |
+
CN(C)c1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12,1.757927183
|
| 1066 |
+
COc1cc(CNc2nc3ccccc3nc2C)ccn1,1.428458774
|
| 1067 |
+
Cc1cccc(NC(=O)c2cccnc2N2CCCCC2)n1,1.4407517
|
| 1068 |
+
CC1(c2ccn[nH]2)CCN(Cc2ccco2)CC1,1.321805484
|
| 1069 |
+
CCN(Cc1ccccc1)C(=O)c1ccc(O)cc1O,1.669316881
|
| 1070 |
+
CON(C)C(=O)c1cc(C)ccc1NS(C)(=O)=O,1.522313795
|
| 1071 |
+
CCc1cc2c(N(C)CCO)ncnc2s1,1.611404638
|
| 1072 |
+
CN(CCc1ccccn1)C(=O)Nc1nncs1,1.658869592
|
| 1073 |
+
COc1ccc2c(c1)C(=O)N(c1ccccc1OC)C(=O)C2,1.605089462
|
| 1074 |
+
Cc1nc2ccc(C(=O)NCCCc3ccc(F)cc3)cc2[nH]1,1.680335513
|
| 1075 |
+
CS(=O)(=O)N1CCc2cc(C(=O)NCCOc3ccc4ccccc4c3)ccc21,-0.356547324
|
| 1076 |
+
CCCCNC(=O)c1cccc2ncccc12,1.467312063
|
| 1077 |
+
Cc1cc(C)cc(C(=O)Nc2c(C#N)cnn2C)c1,1.582517884
|
| 1078 |
+
N#CCCN(c1ncnc2sccc12)C1CC1,1.600101256
|
| 1079 |
+
COc1ccc(CCC(=O)N2CCCNCC2)cc1,1.552668216
|
| 1080 |
+
O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1,1.673020907
|
| 1081 |
+
Cc1[nH]ncc1-c1nn2c(Cc3ccccc3Cl)nnc2s1,0.621176282
|
| 1082 |
+
O[C@@H]1CO[C@H]2C[C@@H]1Nc1c(Cc3ccccc3)cccc12,1.476541809
|
| 1083 |
+
OC1(Cn2nnc(-c3cccnc3)n2)CCCCC1,1.399154334
|
| 1084 |
+
Cc1noc2ncc(-c3nnc(CC(C)(C)C)o3)cc12,1.57599562
|
| 1085 |
+
CC(C)c1nnc(NCc2ccn(C)c2)o1,1.252367514
|
| 1086 |
+
Cc1nnc(-c2ccccc2-c2ccc(O)cc2)s1,1.699751032
|
| 1087 |
+
COc1ccc(C)cc1-n1ccc(C(=O)NC(C)C)n1,1.552668216
|
| 1088 |
+
N#Cc1ccc2[nH]c(O)c(-c3ccc(CN4CCOCC4)cn3)c2c1,1.414137362
|
| 1089 |
+
CCN1CCc2nc(NC(=O)Cc3ccc(Cl)cc3)sc2C1,1.668012972
|
| 1090 |
+
Fc1cccc(OC2CCN(Cc3nc4ccccc4[nH]3)CC2)c1,1.739255803
|
| 1091 |
+
COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n3cccc(OCCN4CCCCC4)c3n1)C2=O,1.727459921
|
| 1092 |
+
O=C(O)c1ccc(=O)n(CCc2c[nH]c3ccccc23)c1,1.627365857
|
| 1093 |
+
CN(Cc1cccnc1)Cc1ccc(C#N)o1,1.487138375
|
| 1094 |
+
O=c1ccc(-c2ccc(F)cc2)nn1Cc1ccncc1,1.662285516
|
| 1095 |
+
CC(C)(C)c1noc(COc2ccccc2C#N)n1,1.610873
|
| 1096 |
+
CC(C)(C)NC(=O)c1cnc(-c2ccc(Cl)s2)s1,0.041392685
|
| 1097 |
+
O=C(C1CCCN(Cc2cc3c(cc2O)OCO3)C1)N1CCOCC1,1.746244872
|
| 1098 |
+
COc1cc(-c2ccc(C)s2)cc2c1OCCN(c1noc(C)n1)C2,0.478566496
|
| 1099 |
+
O=C(CNC(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccc3ccccc3c2)cs1,-0.397940009
|
| 1100 |
+
CCOc1ccccc1C(=O)N1CCC(c2nc(-c3ccc(OC)cc3)c(C(N)=O)[nH]2)CC1,1.666517981
|
| 1101 |
+
COc1ccc(-c2nc3cc(C)ccc3cc2CN(C)Cc2nccn2C)cc1,1.255513713
|
| 1102 |
+
CN1CCN(C(=O)C2(NC(=O)c3ccc(C(F)(F)F)cc3)CCCC2)CC1,1.88149878
|
| 1103 |
+
Cc1ccc2oc([C@H]3CCN(Cc4ccc(C#N)cc4)C3)nc2c1,0.73239376
|
| 1104 |
+
O=C(NCCc1cn2c(n1)CCCC2)c1ccccn1,1.677606953
|
| 1105 |
+
CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccccc2)NC(=O)N1,0.273001272
|
| 1106 |
+
O=C(Cc1ccc(Cl)cc1)NCc1ccncc1,1.712733859
|
| 1107 |
+
Cc1nn(C)c(C)c1C(=O)NCc1ccccc1,1.738066715
|
| 1108 |
+
CC(C)c1nc(CCn2ccnc2-c2ccoc2)cs1,1.46612587
|
| 1109 |
+
COc1cc(OC)c(OC)cc1CNc1ccc(N2CCOCC2)c(C(=O)O)c1,1.465680212
|
| 1110 |
+
O=C1CCCN1c1ccc(NCc2ccccn2)nc1,1.735279448
|
| 1111 |
+
CC(C)c1noc(CN(C)C2CCCC2)n1,1.237040791
|
| 1112 |
+
Cc1ccc(NC(=O)OC(C)(C)C)c2c1N(C(=O)[C@H]1CCCO1)CCC2,1.507720977
|
| 1113 |
+
CC1CCN(Cc2ccc(NC(=O)c3ccccn3)cc2)CC1,1.610660163
|
| 1114 |
+
Cc1cc(C(=O)Nc2ncccc2C)c2ccccc2n1,1.643156466
|
| 1115 |
+
Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)C1CCCCC1,1.778440684
|
| 1116 |
+
Cc1cn(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCCN4CCCC4)c3)CC2)c2ccccc12,1.501059262
|
| 1117 |
+
O=C1NCCCCC1NC(=O)N1CCc2sccc2C1,1.695481676
|
| 1118 |
+
CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO,1.812311609
|
| 1119 |
+
N#Cc1cccc(CN2CCN(CCO)CC2)c1,1.46686762
|
| 1120 |
+
N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)cc(N3CCC(F)(F)C3)n2)c1,-0.148741651
|
| 1121 |
+
CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1,1.58591171
|
| 1122 |
+
OCCN1CCC(c2ccncn2)CC1,1.573103783
|
| 1123 |
+
O=C(NCC(F)(F)F)c1ccncc1,1.487138375
|
| 1124 |
+
CCN(C(=O)N1CCC(OC2CCOCC2)CC1)C(C)C,1.748962861
|
| 1125 |
+
COc1ccc(-c2onc(C)c2-c2cnn(-c3ccccc3)c2)c(O)c1,-0.602059991
|
| 1126 |
+
O=C(CN1CCCC(c2ccc3cn[nH]c3n2)C1)N1CCCC1,1.580069223
|
| 1127 |
+
CC(=O)N1CCN(C(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)CC1,2.052617001
|
| 1128 |
+
CCCc1cc(-c2nn3c(C4CCCC4)nnc3s2)n(C)n1,1.12904506
|
| 1129 |
+
Nc1cnc(Cc2ccc(F)cc2)nc1,1.582404298
|
| 1130 |
+
Cc1ccc(-c2nnc(SCCn3cccn3)[nH]2)cc1,1.338456494
|
| 1131 |
+
COC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccc(OC)c(F)c2)c1C,1.674585602
|
| 1132 |
+
CC1CCN(C(=O)c2n[nH]c3ccccc23)CC1,1.421932813
|
| 1133 |
+
c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1,-1.0
|
| 1134 |
+
Cc1cc(C)c(NC(=O)c2cc(Cl)ccc2F)c(C)n1,1.798028793
|
| 1135 |
+
CC(C)CC(=O)N1CCC(Cc2cccc(-c3cncnc3)c2)(C(=O)NC(C)C)CC1,2.135927335
|
| 1136 |
+
COc1ccc(Cc2ncnn2-c2ccc3c(c2)OCO3)c(OC)c1,1.543074235
|
| 1137 |
+
N#Cc1ccc(OCc2nnc(S)n2-c2ccccc2)cc1,1.659821158
|
| 1138 |
+
Cc1cc(CNc2ncc(C(F)(F)F)cc2Cl)no1,1.428458774
|
| 1139 |
+
Cc1cc2cc(C(=O)N(C)CCC(=O)O)oc2cc1C,1.672374979
|
| 1140 |
+
N#Cc1ccccc1OCc1csc(-c2ncccn2)n1,1.103461622
|
| 1141 |
+
CN(Cc1nc(N)c2ccccc2n1)Cc1ccc(F)cc1F,1.634174872
|
| 1142 |
+
Oc1ccccc1NCc1ccccn1,1.644241586
|
| 1143 |
+
Cc1nc(N2CCn3ccnc3C2)c2cnn(C)c2n1,1.517063873
|
| 1144 |
+
CCCN1CCCN(C(=O)c2nc3ccccc3[nH]2)CC1,1.693287157
|
| 1145 |
+
Oc1cccc(/C=C/c2nc3ccccc3o2)c1,-0.15490196
|
| 1146 |
+
Cc1nccn1CCCN1C(=O)SC(C)(C)C1=O,1.465828815
|
| 1147 |
+
Cc1nc(-c2cccnc2)sc1C(=O)Nc1ccccc1-c1cn2c(CN3CCOCC3)csc2n1,-0.187086643
|
| 1148 |
+
CCOC1CCN(C(=O)Cn2c(=O)[nH]c3ccccc32)CC1,1.675136504
|
| 1149 |
+
CCC(C)(C)NC(=O)C1(Cc2ccc(-c3cc(F)ccc3OC)cc2)CCOCC1,1.07809415
|
| 1150 |
+
CCc1cnc(CN2C(=O)NC3(CCC3)C2=O)o1,1.510142699
|
| 1151 |
+
N#Cc1cccc(-c2ccc3[nH]ccc3c2)n1,0.562292864
|
| 1152 |
+
CN1CCc2nc(NC(=O)c3ccc(Cl)s3)sc2C1,1.688419822
|
| 1153 |
+
CCC(CC)NC(=O)c1ccc2ncsc2c1,1.346548559
|
| 1154 |
+
Cc1ccccc1-c1nc(Cn2ccnc2C(C)C)c(C)o1,1.690284703
|
| 1155 |
+
C#CCN1CCC[C@H]1C(=O)Nc1cnn(-c2ncccn2)c1,1.653983907
|
| 1156 |
+
CCNC(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1,1.760949951
|
| 1157 |
+
Cc1cc(C)cc(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1,-0.013228266
|
| 1158 |
+
CCCCOc1ccccc1-c1cc(C(=O)NCCc2cccs2)[nH]n1,-0.431798276
|
| 1159 |
+
Cc1cc(F)ccc1C1C(=O)NCCN1C(=O)c1ccc2nccn2c1,1.793790385
|
| 1160 |
+
CC(C)C(=O)Nc1ccc2cnn(C(C)C)c2c1,1.361538971
|
| 1161 |
+
CCN(CC)CCCNc1c2c(nc3ccccc13)CCC2,1.405687787
|
| 1162 |
+
CCOc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3C)c1,0.960946196
|
| 1163 |
+
CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccncc3)C2)cc1,1.574031268
|
| 1164 |
+
N#CCN1CCCN(Cc2ccc(C#N)cc2)CC1,1.577261954
|
| 1165 |
+
COc1nn(C)cc1C(=O)Nc1cccc2cnccc12,1.607455023
|
| 1166 |
+
O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1cccc(F)c1,1.484299839
|
| 1167 |
+
Cc1sc2ncnc(OCC(=O)Nc3ccc4c(c3)OCO4)c2c1C,-0.585026652
|
| 1168 |
+
COc1ccccc1CC(=O)Nc1ncc(C)s1,0.819543936
|
| 1169 |
+
Cc1ccc(OCc2noc(-c3ccsc3)n2)cn1,1.722140125
|
| 1170 |
+
CCOC(=S)SCC(=O)Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1,0.338456494
|
| 1171 |
+
O=C(/C=C/c1ccc(Cl)cc1)N1CCC2(CC1)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)O2,0.33243846
|
| 1172 |
+
O=C(NCc1cnn(-c2ccccc2)c1)C1CCC1,1.501196242
|
| 1173 |
+
CNC(=O)c1cccc(Cn2nnc(-c3ccccc3Cl)n2)c1,1.360404055
|
| 1174 |
+
N#CCCCN1CCN(c2cc(C#N)ccn2)CC1,1.615318657
|
| 1175 |
+
CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1,-0.853871964
|
| 1176 |
+
OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1,1.136720567
|
| 1177 |
+
O=C(Nc1ccc(F)cc1)c1cc(C2CC2)nn1-c1ccccc1,0.613841822
|
| 1178 |
+
O=C(CCn1cc(Br)cn1)Nc1nc2ccccc2n1CCN1CCOCC1,1.626340367
|
| 1179 |
+
CC(C)NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1,-0.657577319
|
| 1180 |
+
O=C(O)c1ccccc1-c1ccc(CN2CCCCC2)cc1,1.963410016
|
| 1181 |
+
Cn1cc(-c2nc(C(=O)Nc3ccc4c(c3)OCCCO4)cs2)cn1,1.531478917
|
| 1182 |
+
O=C(Nc1ccccc1)Nc1ccc(OC(F)(F)F)cc1,-0.096910013
|
| 1183 |
+
CC(C)c1nc2c(n1C)CCN(c1ncnc3ccccc13)C2,1.72794771
|
| 1184 |
+
Cn1ccnc1CN(C(=O)c1[nH]c2ccccc2c1Cl)C1CC1,1.794348604
|
| 1185 |
+
CCc1noc(C2CCC(NCC3CCC(F)(F)CC3)CC2)n1,1.880470593
|
| 1186 |
+
O=C(NC1(c2ccccc2)CCC1)c1cc(C2CC2)on1,0.944482672
|
| 1187 |
+
Cc1ncc(CN2CC[C@@H](Nc3cncc(Cl)n3)[C@@H](C)C2)s1,1.722633923
|
| 1188 |
+
CCc1cnc(CNC(=O)N2CCC(n3cncn3)CC2)s1,1.694078462
|
| 1189 |
+
CC(=O)Nc1ccc(S(=O)(=O)NC2=NCN(Cc3ccccc3)CN2)cc1,1.78497371
|
| 1190 |
+
N#Cc1cccc(CN2CCOC[C@H](O)C2)c1,1.324488233
|
| 1191 |
+
CCN(Cc1ccncc1)[C@@H]1CN(C(=O)c2ccccc2)C[C@H]1O,2.061452479
|
| 1192 |
+
CCc1nc2cc(-c3c(OC)cccc3OC)ccc2o1,1.279210513
|
| 1193 |
+
Cn1nc(C2CC2)c2[nH]c(-c3cccc(CN4CCOCC4)c3)nc21,1.694078462
|
| 1194 |
+
CC1=NC(Nc2nc(C)c3ccccc3n2)=NC(C)(C)C1,-0.180456064
|
| 1195 |
+
COc1ccc(/C=C/C(=O)c2c(C)nc3ccccc3c2N)c(OC)c1,1.608739919
|
| 1196 |
+
CCOC(=O)C1CCN(C(=O)c2cc3occc3c(Nc3ccc(F)cc3)n2)CC1,-0.055517328
|
| 1197 |
+
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(F)F)CC3)nc2O1,1.885785129
|
| 1198 |
+
N#Cc1cccc(CN2CCOC[C@H](Oc3ccccc3)C2)c1,1.723044992
|
| 1199 |
+
COCc1noc(-c2ccc(-c3cc(C)cc(C)c3)nc2)n1,-0.677780705
|
| 1200 |
+
CC(C)(C)C(=O)N1CCC(CN2C(=O)C(=O)N(C3CCCC3)C2=O)CC1,1.824581376
|
| 1201 |
+
Cn1cc(C(=O)N2CCC(CC(=O)O)CC2)cn1,1.758154622
|
| 1202 |
+
Cc1ccc(-c2ccccc2-c2nc3c(cnn3C3CCN(C)CC3)[nH]2)o1,1.606918526
|
| 1203 |
+
Cc1cnc(NCc2ccccc2-n2ccnc2)nc1N(C)C,1.717836867
|
| 1204 |
+
Cc1sc2nc(CN3CCC(C)CC3)nc(N3CCN(c4cnccn4)CC3)c2c1C,1.623145875
|
| 1205 |
+
Nc1nc2ccccc2n1CCCc1ccccc1,1.434568904
|
| 1206 |
+
Cc1cc(C)nc(N(C)CC(=O)NC2CC2)n1,1.542825427
|
| 1207 |
+
Cc1ccc(CCNC(=O)N2CC(C)(C)OC(C)(C)C2)cn1,1.61415871
|
| 1208 |
+
N#Cc1c(N2CCCC2)oc2nc3ccccc3nc12,-0.522878745
|
| 1209 |
+
c1ccc(CCn2cnc3c2CCN(c2ncccn2)C3)cc1,1.612359948
|
| 1210 |
+
Nc1ncc(-c2cc(C3C4CN(C5COC5)CC43)n(CC3CC3)n2)cc1C(F)(F)F,0.484299839
|
| 1211 |
+
Cc1nn(C)c(C)c1NC(=O)CN1CCN(c2nccs2)CC1,1.765072201
|
| 1212 |
+
O=C1Oc2nc3cc4c(cc3cc2CN1CCN1CCOCC1)OCO4,0.982271233
|
| 1213 |
+
O=C(Nc1ccc(N2CCOCC2)nc1)N1CCc2sccc2C1,1.410777233
|
| 1214 |
+
Cc1nc(O)cc(C2CN(C3CCCCC3)C2)n1,1.617210095
|
| 1215 |
+
CCS(=O)(=O)CC(=O)Nc1cc(C)ccc1C,1.606596309
|
| 1216 |
+
Cc1ncc2c(n1)CN(CCCc1nc3ccccc3o1)CC2,1.668385917
|
| 1217 |
+
Cc1cccc(OCC(=O)Nc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1,-0.387216143
|
| 1218 |
+
c1cnc(-n2cccn2)c(CNC2CCCC2)c1,1.4827307
|
| 1219 |
+
O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C\c1ccc(O)cc1O,-0.070581074
|
| 1220 |
+
Cn1cc(NC(=O)c2csc(Cc3ccccc3)n2)cn1,1.538322333
|
| 1221 |
+
Cc1ccc(Cn2nc(C)c(C(N)=O)c2Cl)cc1,1.387567779
|
| 1222 |
+
Cc1ccc(NC(=O)c2cc(F)cc(F)c2)nc1,0.876217841
|
| 1223 |
+
COc1ncnc2c1CN(Cc1c[nH]nc1-c1ccc(F)cc1)CC2,1.452553063
|
| 1224 |
+
Cn1c(-c2ccccc2)cnc1NCc1ccccc1,1.442793226
|
| 1225 |
+
Cc1ccc(-c2nc(-c3ccncc3)n[nH]2)cc1,1.301247089
|
| 1226 |
+
CC(=O)NCCNc1cc(Cl)nn2c(-c3cccc(S(=O)(=O)N(C)C)c3)c(C)nc12,1.660960292
|
| 1227 |
+
CN(CCOCCOc1ccccc1-c1ccccc1)Cc1ccccc1.O=C(O)C(=O)O,1.461798558
|
| 1228 |
+
CC(C)(C)c1cc(NC(=O)c2cccc3cn[nH]c23)[nH]n1,0.250420002
|
| 1229 |
+
Cn1ncc2c(N3CCN(c4ccc(Cl)c(Cl)c4)CC3)ncnc21,-0.886056648
|
| 1230 |
+
Cc1ccc2nc3c(c(C(=O)NCc4cnn(C)c4)c2c1)CCCC3,1.750199728
|
| 1231 |
+
CC(c1ccccc1)N1CC(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1=O,1.855519156
|
| 1232 |
+
Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCC(S(=O)(=O)C(C)C)CC1,1.828208614
|
| 1233 |
+
Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1,0.322219295
|
| 1234 |
+
CN1CCN(C(=O)c2cc(Br)cnc2Cl)c2cnccc21,1.762228284
|
| 1235 |
+
CCOC(=O)c1ccc(NC(=O)Cn2cnc3ccccc32)cc1,1.264817823
|
| 1236 |
+
O=C(NCCc1ccc2c(c1)OCCO2)c1ccc2ccccc2n1,0.985426474
|
| 1237 |
+
CN(Cc1ccc(Br)o1)C(=O)CN1CCCC1=O,1.845284126
|
| 1238 |
+
CN(Cc1cnn(C)c1)c1ncnc2c1oc1ccccc12,1.628491105
|
| 1239 |
+
O=C(Cn1c(-c2ccc(F)cc2)nc2ccccc21)N1CCOCC1,1.736953954
|
| 1240 |
+
COc1cccc(-c2nnn(Cc3cc(F)cc4cccnc34)n2)c1,-0.853871964
|
| 1241 |
+
CCNC(=O)N1CCC2(CCc3ccccc3O2)CC1,1.824321125
|
| 1242 |
+
Cc1ccc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1,1.390935107
|
| 1243 |
+
CCOC(=O)c1cc2ccccc2n1CC(=O)c1ccc(F)cc1,0.816903839
|
| 1244 |
+
Cc1ccc(OCC(=O)Nc2ccncc2)c(C)c1,1.672651923
|
| 1245 |
+
Cc1cccn(Cc2cccc(C#N)c2)c1=O,1.489958479
|
| 1246 |
+
Cc1ccc(-c2cn(CC3CCN(Cc4c[nH]c(C)n4)CC3)nn2)cc1,1.397940009
|
| 1247 |
+
Cn1cc(NC(=O)c2cn(Cc3ccccc3)nn2)cn1,1.368658712
|
| 1248 |
+
Cc1c(C(=O)NC2CCN(CC3CCCCC3)CC2)cnn1C,1.689663965
|
| 1249 |
+
Cn1ncc2cc(-c3ccnc4[nH]ccc34)ccc21,0.669316881
|
| 1250 |
+
CC(C)N1CCC(O)(c2ccccc2F)CC1,1.617734035
|
| 1251 |
+
CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC,1.759667845
|
| 1252 |
+
c1ccc(CCc2n[nH]c(-c3cccc4cnccc34)n2)cc1,1.62024019
|
| 1253 |
+
N#CCSCC(=O)NC1CCCCCC1,1.651181062
|
| 1254 |
+
CCOc1ccc(Nc2nc(-c3c(C)nc4ccccn34)cs2)cc1,1.653115993
|
| 1255 |
+
CC(C)c1nc(O)c2nnn(C[C@@H]3CCCN(Cc4cccs4)C3)c2n1,1.691081492
|
| 1256 |
+
Cc1nc(NCc2scnc2C)n(C)n1,1.442322956
|
| 1257 |
+
Cc1ccccc1-n1nc(C(C)(C)C)cc1N,1.651374944
|
| 1258 |
+
CCOC(=O)c1ccc(OCC(=O)c2c[nH]c3ccccc23)cc1,-0.161150909
|
| 1259 |
+
O=C(Nc1nncs1)c1cccnc1,1.646599752
|
| 1260 |
+
O=c1[nH]c2ccccc2n1C1CCN(CCc2ccccn2)CC1,1.748962861
|
| 1261 |
+
Cc1csc(N(C(=O)c2ccc(-n3cncn3)c(F)c2)C2CC2)n1,1.727053011
|
| 1262 |
+
CCN(CC)Cc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1,1.829368108
|
| 1263 |
+
Fc1cccc(CCNCc2cc(-c3ccccc3)cn3nnnc23)c1,1.137037455
|
| 1264 |
+
O=C(Nc1nc(-c2cccnc2)cs1)C1CCCCC1,-0.677780705
|
| 1265 |
+
CC(C)n1cc(-c2ccc3c(c2)N(C)CC3)c2c(NS(=O)(=O)c3ccn(C)n3)ccnc21,1.288025535
|
| 1266 |
+
O=C(O)c1cc(/C=C/c2csnn2)nc2ccccc12,1.195899652
|
| 1267 |
+
COc1ccccc1OC1CCN(Cc2ccccc2C#N)CC1,1.613841822
|
| 1268 |
+
CCc1cc(N(C)Cc2ccc(N)nc2)nc(C)n1,1.562887381
|
| 1269 |
+
COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cc1,-0.508638306
|
| 1270 |
+
C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc2ccccc2c1,0.58546073
|
| 1271 |
+
COc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c1,1.0
|
| 1272 |
+
CN(CC(=O)Nc1cc(F)cc(F)c1)c1ccnc(C(N)=O)c1,1.661812686
|
| 1273 |
+
CCn1c(C)nc2cc(NC(=O)c3ccc(=O)n(CC(=O)N4CCCCC4)c3)ccc21,1.894316063
|
| 1274 |
+
O=C(CN1CCCC(c2nc3ccccc3o2)C1)Nc1ccc(OC(F)(F)F)cc1,0.835690571
|
| 1275 |
+
O=C(NC1=NS(=O)(=O)c2ccccc21)c1cc(-c2ccc(F)cc2)no1,1.501880494
|
| 1276 |
+
O=C(Cc1ccc2c(c1)OCCO2)NC1CCCCCC1,1.624591459
|
| 1277 |
+
CNC(=O)CN(C)c1cccc(F)c1C#N,1.532754379
|
| 1278 |
+
O=C(Nc1ccc(Cl)cn1)C1(c2cccc(Cl)c2)CC1,-0.48148606
|
| 1279 |
+
COc1ccc(C2(NCc3ccc(N4CCCC4=O)cc3)CC2)cc1,1.911317442
|
| 1280 |
+
CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1,1.560265398
|
| 1281 |
+
CN(Cc1ccncc1)Cc1cc2ccccc2nc1O,1.686546899
|
| 1282 |
+
C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,1.511883361
|
| 1283 |
+
O=C1CNC(=O)N1CCCN1CCc2sccc2C1,1.708930536
|
| 1284 |
+
Cc1ccc(-c2nnc([C@H]3CCN(Cc4cc5ccccc5o4)C3)o2)cc1,1.201397124
|
| 1285 |
+
CC1CCC(NC(=O)c2oc3ccccc3c2CS(C)=O)CC1,1.837272703
|
| 1286 |
+
OC[C@@H](c1ccccc1)n1cc(CCc2ccccc2)nn1,1.147367108
|
| 1287 |
+
CN(CC(=O)NC1(C#N)CCCC1)c1ccccc1,1.667639706
|
| 1288 |
+
Cc1ccc(CNC/C=C/c2ccccc2)cn1,1.464191371
|
| 1289 |
+
O=C(c1ccc(F)cc1)N1CCN(CC(=O)N2CCCC2=O)CC1,1.976945751
|
| 1290 |
+
O=C(C1CC1c1ccccc1F)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.697665163
|
| 1291 |
+
O=C(C1CCCN(c2ccccn2)C1)N1CCc2ccccc2C1,1.691965103
|
| 1292 |
+
O=C1NCC2(C/C=C/CCOc3ccccc31)CCN(C(=O)c1ccc3[nH]nnc3c1)CC2,1.388101202
|
| 1293 |
+
COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)/C1=C(/C)NCc1ccc(OC)cc1,0.357934847
|
| 1294 |
+
C=CCNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)c2cccnc2)CC1,0.602059991
|
| 1295 |
+
COCC(=O)Nc1nc(C)c(C)s1,1.408579125
|
| 1296 |
+
COc1ccc(-n2c(Cn3cnc(C#N)n3)nc3ccccc32)cc1,1.556543708
|
| 1297 |
+
N#Cc1ccccc1OCn1nnc2ccccc2c1=O,-0.187086643
|
| 1298 |
+
Cc1ccc(C(=O)C(=O)NC2CCCC2)cc1,1.480006943
|
| 1299 |
+
CCN1CCC(Nc2ncnc3c2cnn3C)CC1,1.511482289
|
| 1300 |
+
CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCOCC1,1.705007959
|
| 1301 |
+
Cc1nc(C2CCNCC2)cc(N(C)C)n1,1.58546073
|
| 1302 |
+
CC1(C)Cc2cc(CN3CCC4(CC3)NC(=O)N(Cc3ccccc3)C4=O)ccc2O1,1.560504415
|
| 1303 |
+
CNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1cccc(CN(C)C)c1)c1ccccc1,0.923761961
|
| 1304 |
+
COc1ccc(CN2CCc3nc(-c4cccnc4)nc(O)c3C2)c(C)c1C,0.926342447
|
| 1305 |
+
C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1,1.330413773
|
| 1306 |
+
COc1ccc(-n2cc3c(c2-c2ccccc2Br)c(=O)n(C)c(=O)n3C)cc1,0.691965103
|
| 1307 |
+
O=C1Nc2ccccc2O[C@H]2C[C@@H]1N(CC1CC1)C2,1.624282096
|
| 1308 |
+
O=C(NCCc1c[nH]c2cccc(C3(O)CCOCC3)c12)c1cccs1,1.8162413
|
| 1309 |
+
COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1,1.811709027
|
| 1310 |
+
Cc1ccccc1CNC(=O)c1ccc(-n2ccnc2)nc1,1.639386869
|
| 1311 |
+
CCc1csc(NC(=O)c2ccc3c(c2)nc(C)n3C)n1,1.599664779
|
| 1312 |
+
O=c1c(N2CCCC2)c(Cl)cnn1-c1ccccc1,1.233757363
|
| 1313 |
+
Clc1snnc1CN1CCCN(c2nc3ccccc3[nH]2)CC1,1.44963265
|
| 1314 |
+
CC(C)(CO)NCCCCn1c2ccccc2c2ccccc21,1.501880494
|
| 1315 |
+
COc1ccc2nc(NCc3cnn(C)c3)ccc2c1,1.541329578
|
| 1316 |
+
CC(C)c1noc2nc(C3CC3)cc(C(=O)N3CCN(C)C(=O)C3)c12,1.557988148
|
| 1317 |
+
Cn1cncc1CCNC(=O)[C@H]1CC1(C)C,1.459693976
|
| 1318 |
+
Cc1ccccc1-n1c(CC2CCN(C(=O)C3CC3)CC2)n[nH]c1=O,1.681060244
|
| 1319 |
+
Cc1ccc(C(=O)C(=O)Nc2c(C)nn(C)c2C)cc1,1.5132176
|
| 1320 |
+
COc1ccc(-c2cn3c4ccccc4nc3n2CCO)cc1,1.672282625
|
| 1321 |
+
Fc1cccc(N[C@H]2CCCN[C@H]2Cc2ccccc2)c1,1.62930764
|
| 1322 |
+
Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,0.95616843
|
| 1323 |
+
CCOc1ncccc1-c1nc(C)cc(NC)n1,1.560504415
|
| 1324 |
+
COC(=O)N1CCCN(C(=O)C(=O)Nc2cccc(C(C)C)c2)CC1,1.766189693
|
| 1325 |
+
Cc1nccn1-c1cncc(N2CCN(CC3CCCC3)C(=O)C2)n1,1.696356389
|
| 1326 |
+
COC(=O)Nc1nc2ccccc2[nH]1,0.90579588
|
| 1327 |
+
Nc1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl,1.475235223
|
| 1328 |
+
O=C(Nc1ccc(Cl)cc1)C(=O)N(C1CCCC1)C1CC1,1.46834733
|
| 1329 |
+
CN1C(=O)COc2ccc(NC(=O)CCN3C(=O)COc4ccc(Cl)cc43)cc21,0.176091259
|
| 1330 |
+
COc1ccc(CCNCc2ccc(-c3ccccc3)o2)cc1OC,1.870813424
|
| 1331 |
+
O=C(c1ccccn1)N1CCCC(c2cccc(-c3cccc(Cl)c3)n2)C1,1.476396827
|
| 1332 |
+
Cc1cnc(CNCc2cccc3c2OCO3)s1,1.542202782
|
| 1333 |
+
Cc1ccc(C)c(S(=O)(=O)N2CCCN(CCn3cccn3)CC2)c1,1.483872454
|
| 1334 |
+
O=C(CNc1ccc(C(=O)N2CCCC2)cc1)N1CCCCC1,1.734399743
|
| 1335 |
+
O=C(NCc1ccc(F)cc1)C1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1,0.481442629
|
| 1336 |
+
COc1ccccc1-c1csc(-n2ncc(C#N)c2N)n1,-0.886056648
|
| 1337 |
+
O=C(CCOc1ccccc1)N1CCCC1,1.589949601
|
| 1338 |
+
CNC(=O)Cc1csc(-c2ccc(C)cc2)n1,0.608526034
|
| 1339 |
+
COc1ccc2nc(C)c(C(=O)Nc3ccccc3N3CCCC3)cc2c1,0.924279286
|
| 1340 |
+
Cc1ccc(C(N)=O)c(OCc2c(Cl)ccc3cccnc23)c1,-0.214670165
|
| 1341 |
+
Cc1cccc(C(=O)NCC#Cc2ccccc2)n1,1.472463897
|
| 1342 |
+
C#CCNC(=O)c1cc(C(C)C)nn1CC,1.454082271
|
| 1343 |
+
CC(=O)N1CCCN(C(=O)Cc2csc(C(C)C)n2)CC1,1.740993932
|
| 1344 |
+
CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12,0.785329835
|
| 1345 |
+
c1cc(CC2CCNCC2)c2cccnc2c1,1.717920026
|
| 1346 |
+
Cc1cc2occ(CC(=O)NC3CCN(C)CC3)c2cc1C(C)C,1.536810866
|
| 1347 |
+
O=C(Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1)c1ccco1,1.801815169
|
| 1348 |
+
CCCCNC(=O)c1ccc2c(c1)nnn2C,1.41564098
|
| 1349 |
+
Cc1cncc(C2CCN(Cc3cnccn3)CC2)n1,1.831229694
|
| 1350 |
+
c1ccc2c(c1)nnn2Cc1ccc2c(c1)OCO2,-0.017728767
|
| 1351 |
+
COc1cc(CC(=O)Nc2ccccc2F)ccc1C,1.414639147
|
| 1352 |
+
CCOC(=O)c1cccnc1-c1cccc2ccnn12,1.660675788
|
| 1353 |
+
CCc1nc2ccc(C(=O)NCc3ccccc3)cc2nc1CC,0.33243846
|
| 1354 |
+
O=C(NCCN1C(=O)CSC1=O)c1cc(Cl)c2c(c1)OCO2,1.597695186
|
| 1355 |
+
N#CC1(NC(=O)CN2CCOCC2)CCCCCC1,1.653791187
|
| 1356 |
+
COc1ccc(CNC(=O)CCCOc2ccc(C(C)=O)cc2)cc1,1.305566314
|
| 1357 |
+
Cc1cc(C)c(-n2cccn2)c(-c2cn(C[C@@H]3CCCO3)nn2)c1,1.421932813
|
| 1358 |
+
CNC(=O)C1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1,1.29666519
|
| 1359 |
+
Cc1cccc(O[C@H]2CN(Cc3ccc(OCCCO)cc3)C[C@@H]2O)c1,1.79239169
|
| 1360 |
+
CN(C)C(=O)Cc1nc(-c2cc3cc(Cl)ccc3o2)cs1,0.382017043
|
| 1361 |
+
CN(C)CCN(Cc1ccccc1)Cc1ccccc1O,1.622628426
|
| 1362 |
+
CC(=O)Nc1cccc(CN2CCCN(C(C)=O)c3ccccc32)c1,1.471585054
|
| 1363 |
+
CC(C)c1cc(N2CCc3[nH]nc(C4CC4)c3C2)n2nccc2n1,1.375663614
|
| 1364 |
+
Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCCCC3)cccc2c1=O,1.68735057
|
| 1365 |
+
O=C(CCCc1nc2ccccc2[nH]1)N1CCCC1,1.553761698
|
| 1366 |
+
COc1ccc(-c2csc3ncnc(Oc4ccc(C)nc4)c23)cc1,0.892651034
|
| 1367 |
+
Brc1ccc(-c2nnc(Cn3cnc4ccccc43)o2)o1,1.797475288
|
| 1368 |
+
Cc1cc(=O)n(C)c2cc(N3C(=O)CC[C@H](NS(=O)(=O)CC(C)C)[C@H]3c3ccc(Cl)cc3)ccc12,1.64738297
|
| 1369 |
+
Cc1nn(C)c2nc(C(C)C)cc(C(=O)O)c12,1.511883361
|
| 1370 |
+
CCN1CCc2ncnc(N3CCNc4ccccc4C3)c2C1,1.716587578
|
| 1371 |
+
CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12,1.729002709
|
| 1372 |
+
NCCn1cc(NC(=O)c2ccccc2)cn1,1.89795681
|
| 1373 |
+
Cc1cc(-c2nccs2)nc(CC2CCNCC2)n1,1.562887381
|
| 1374 |
+
CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl,0.288919606
|
| 1375 |
+
Cc1ccc(-c2cc(NC(=O)CN3CCOCC3)on2)cc1,1.717004407
|
| 1376 |
+
Cc1nc(-c2ccc(C)c(O)c2)n(C(C)(C)C)n1,1.08278537
|
| 1377 |
+
Cc1cc(C)c(NC(=O)c2ccnc(OC3CCC3)c2)c(C)n1,1.557867962
|
| 1378 |
+
COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,1.193124598
|
| 1379 |
+
Cc1cc(C)n(CCNC(=O)NC2CCOCC2)n1,1.67678503
|
| 1380 |
+
Cc1cc(C(=O)NC2CCN(C(=O)c3cc(C)sc3C)CC2)no1,1.786680453
|
| 1381 |
+
O=C(NC[C@H]1COCc2nc3ccccc3n21)c1ccncc1,1.716837723
|
| 1382 |
+
CN1CCC(OC(=O)Nc2ccc(Cl)c(Cl)c2)CC1,1.941461739
|
| 1383 |
+
CC1(C)CN(C(=O)C2(C(=O)N3CC(C)(C)C3(C)C)CCC2)C1(C)C,1.875061263
|
| 1384 |
+
Clc1ccc(COc2cccc(N3CCNCC3)c2)cc1,1.365487985
|
| 1385 |
+
CN(C)c1ncn(-c2cccc(N)c2)n1,1.343605508
|
| 1386 |
+
Cc1ccc(CCNC(=O)c2ccncc2)o1,1.466422722
|
| 1387 |
+
Cc1ccc(Cn2nc(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1,0.11058971
|
| 1388 |
+
CC(=O)N1CCC(Nc2ncnc3cc(-c4ccc(Br)cc4)sc23)CC1,1.008174184
|
| 1389 |
+
Cc1nc(C)c(CNc2cnn(-c3ccccc3)c2)s1,1.560862695
|
| 1390 |
+
COC(=O)c1ccc(NC(=O)N(C)Cc2ccccc2CN2CCCC2)cc1,1.610660163
|
| 1391 |
+
Cn1ccnc1COc1ccc(CO)cc1,1.758760544
|
| 1392 |
+
O=C(Cc1ccccc1F)N1CCN(c2nccn3nc4c(c23)CCCC4)CC1,1.749117662
|
| 1393 |
+
Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3ccc4nc(C)cc(O)c4c3)CC1)O2,1.305351369
|
| 1394 |
+
O=C(CN1CCC(c2ccccc2)CC1)N1CCNC1=O,1.690727544
|
| 1395 |
+
N#Cc1ccc2nc([C@H]3CCN(C4CCC4)C3)[nH]c2c1,1.700703717
|
| 1396 |
+
Cc1nn(C)cc1CNc1nc(-c2cnccn2)nc2sc3c(c12)CCCC3,1.704322141
|
| 1397 |
+
Cc1nccc(C2(C)CCN(CC(N)=O)CC2)n1,1.77633791
|
| 1398 |
+
COc1cccc(C2NC(=O)NC(C)=C2C(=O)OCc2ccc3c(c2)OCO3)c1,1.255754787
|
| 1399 |
+
CCn1ncnc1-c1[nH]cnc1-c1ccccc1,1.362293938
|
| 1400 |
+
CN1CCC(n2ncc3[nH]c(-c4ccc5ccccc5c4)nc32)CC1,1.624282096
|
| 1401 |
+
Cc1c(Nc2ccc3nccnc3n2)cnn1C,1.501333179
|
| 1402 |
+
CC(C)c1ccc(NC(=O)c2ccc3nccnc3c2)cc1,0.695481676
|
| 1403 |
+
CC(C)(C)c1nc(Cn2nnc3ccccc3c2=O)no1,1.5402043
|
| 1404 |
+
CCN(CC)CC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.688864568
|
| 1405 |
+
CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1,0.439332694
|
| 1406 |
+
O=C(Cc1cccc(I)c1)N1CC(CO)C1,1.624282096
|
| 1407 |
+
O=c1[nH]c2cc3ccccc3c(=O)n2c2sc3c(c12)CCCC3,1.180699201
|
| 1408 |
+
Cc1cc(C(=O)NCCC2=CSC3=NCCCN23)c2cccc(C)c2n1,1.66407759
|
| 1409 |
+
c1cncc(-c2ccnn2CN2CCOCC2)c1,1.239049093
|
| 1410 |
+
Cc1cccc(N(C)C(=O)COC2CCCC2)n1,1.775391972
|
| 1411 |
+
Cc1nc(C(=O)NC2CC2)ccc1C#N,1.558348509
|
| 1412 |
+
N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccc2nccnc2c1,1.60498163
|
| 1413 |
+
CCC(=O)N1CCCc2cc(C(O)CN3CCN(c4ccc(OC)cc4)CC3)ccc21,1.84540814
|
| 1414 |
+
Cc1cn2c3c(=O)n(Cc4ccccc4Cl)c(=O)n(C)c3nc2n1-c1ccccc1O,-0.721246399
|
| 1415 |
+
COc1ccccc1C(=O)NCc1nc(C)cc(N2CCCCC2)n1,1.825945143
|
| 1416 |
+
Cc1nc2cc(NC(=O)CCc3c(C)nc4c(c(C)nn4C)c3C)ccc2o1,0.968482949
|
| 1417 |
+
N#CCN(C(=O)c1cn(-c2ccc(Br)cc2)cn1)C1CC1,1.814913181
|
| 1418 |
+
Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1,1.710963119
|
| 1419 |
+
COc1ccc(CNc2c(-c3ccc(OC)c(OC)c3)nc3cnccn23)cc1,1.670802284
|
| 1420 |
+
Cc1cc(NC(=O)C2CCOCC2)sn1,1.751817788
|
| 1421 |
+
CN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)[nH]2)COc2ccccc21,1.618048097
|
| 1422 |
+
CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2,1.9364132
|
| 1423 |
+
O=C1CCCN1C(=O)COc1cccc(-c2nnco2)c1,1.739572344
|
| 1424 |
+
COc1cc(NC(=O)c2ccc(F)cc2C)ncn1,1.197556213
|
| 1425 |
+
CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)cc1,-0.397940009
|
| 1426 |
+
Clc1ccc(Cc2nc(-c3ccccc3)n[nH]2)cn1,1.302763708
|
| 1427 |
+
Cc1ncsc1CN1CCCN(c2nc3ccccc3[nH]2)CC1,1.714916248
|
| 1428 |
+
O=C(CC(=O)N1CCCC1)N1CCCC1,1.486572151
|
| 1429 |
+
Cc1nc(CC(=O)NCc2ccccc2)cs1,1.414973348
|
| 1430 |
+
O=C(NCCCn1ccnc1)N1CC2(CCCC2)c2ccccc21,1.799891685
|
| 1431 |
+
Cc1ccc(-c2nc3ccccc3[nH]2)cc1NS(=O)(=O)c1ccc(Cl)cc1,-0.552841969
|
| 1432 |
+
CNC(=O)C1(Cc2ccc(-c3ccncc3)cc2)CCN(Cc2cccc(F)c2)C1,1.759667845
|
| 1433 |
+
CCc1nnc(Nc2cccc(C3CCCN(CC(=O)N4CCCC4)C3)n2)s1,1.728150793
|
| 1434 |
+
Cc1cnc(NC(=O)Cc2coc3cc(C)c(C)cc23)s1,-0.494850022
|
| 1435 |
+
CN(CCC#N)Cc1cc(C#N)ccc1F,1.496929648
|
| 1436 |
+
Cc1ccccc1COC1CN(C(=O)Cn2c(=O)[nH]c3ccccc32)C1,1.654946227
|
| 1437 |
+
CC1(C)OCCn2c1nc1c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12,0.808885867
|
| 1438 |
+
N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(Cc4cccs4)C2)C3)c1,1.689308859
|
| 1439 |
+
CC(=O)N1CCN(c2ncc(-c3cc(C)no3)c([C@H]3CCCO3)n2)CC1,1.836197481
|
| 1440 |
+
N#Cc1cccnc1NCCc1ccc(F)cc1,0.42975228
|
| 1441 |
+
COc1ccccc1NC(=O)CSc1nc(C(C)(C)C)nc2ccccc12,-0.568636236
|
| 1442 |
+
Cc1ccnc(NC(=O)CN(C)C(=O)c2ccc(Cl)cc2)c1,1.80140371
|
| 1443 |
+
Cc1cc(-c2nnc3ccc4ccccc4n23)n(C)n1,1.23299611
|
| 1444 |
+
Nc1ncc(-c2cccc(C(F)(F)F)c2)c(C2CCCCN2C(=O)c2ccccc2)n1,1.399673721
|
| 1445 |
+
CCOc1ncccc1-c1cc(Cl)ccc1O,1.356025857
|
| 1446 |
+
CCOc1ccccc1N/C=C1\C(=O)Oc2ccccc2C1=O,-0.180456064
|
| 1447 |
+
O=c1c2cccn2c2ccccc2n1CCCN1CCC(c2ccc(Cl)cc2)CC1,1.2955671
|
| 1448 |
+
COc1cc(OC)cc(C(=O)Nc2nc3c(s2)COc2ccccc2-3)c1,-0.408935393
|
| 1449 |
+
CN(CC(=O)NC1(C#N)CCCCC1)c1cccc(C#N)c1,1.306853749
|
| 1450 |
+
Cc1ccncc1-c1ccc(-c2ccn[nH]2)cc1,1.310905629
|
| 1451 |
+
CCN(C(C)=O)c1ccc(C)cc1C(=O)O,1.542825427
|
| 1452 |
+
O=C(NCCc1nnc2n1CCC2)c1ccc2c(c1)CCC2,1.373831145
|
| 1453 |
+
CN(C)C(=O)COc1ccc(N)c(F)c1,1.641474111
|
| 1454 |
+
CCC(=O)N(C)c1ccccc1C(=O)O,1.561339941
|
| 1455 |
+
Cc1cc(C)n(-c2ccc(CNC(=O)C3CCC3)cn2)n1,1.598899887
|
| 1456 |
+
CC(=O)N(c1ccc(C)cc1)c1nc(Cn2ccnc2)cs1,1.639984248
|
| 1457 |
+
CC(=O)N1CCc2cc(Nc3nccc(C(F)(F)F)n3)ccc21,0.079181246
|
| 1458 |
+
CS(=O)(=O)CCc1nc(C2(c3ccccc3)CC2)nn1-c1ccccc1,1.486005186
|
| 1459 |
+
Cc1noc([C@@H]2C[C@H](NC(=O)c3ccc(F)cc3)CN2C)n1,1.209515015
|
| 1460 |
+
Cc1ccc(F)c(N(C#N)Cc2nnc(C)o2)c1,1.649140064
|
| 1461 |
+
COc1cccc(CN2Cc3ccccc3OC3(CCOCC3)C2)c1,1.205745541
|
| 1462 |
+
N#CN1CCC[C@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1,1.555094449
|
| 1463 |
+
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCOCC3)C2)cc1,1.733598461
|
| 1464 |
+
Cc1nc2ccccc2n1Cc1ccc(C(=O)O)cc1,1.549493713
|
| 1465 |
+
CC(C)NC(=O)Cn1nnnc1C(C)(C)C,1.366982976
|
| 1466 |
+
CC(=O)Nc1cccc(OCC(=O)N2CCCCC2)c1,1.627160952
|
| 1467 |
+
O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(O)c(O)c2)n1,1.762378429
|
| 1468 |
+
CCCCn1nc(-c2ccc(C)o2)nc1CNC,1.467015818
|
| 1469 |
+
Cc1nn(C)c2nc(N3CCN(C)C[C@@H]3c3ccccc3)sc12,1.652826303
|
| 1470 |
+
CC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1,1.643945913
|
| 1471 |
+
CO[C@H]1CC[C@H](C(=O)NC[C@H]2CC[C@H](c3nnc(-c4nccc5ccccc45)o3)CC2)CC1,1.326540669
|
| 1472 |
+
Cc1noc(C)c1CCC(=O)Nc1cccnc1,1.745933158
|
| 1473 |
+
Clc1ccc2oc(/C=C/c3csnn3)nc2c1,-0.721246399
|
| 1474 |
+
Cc1cccc(NC(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)c1C,1.776846409
|
| 1475 |
+
O=C(c1cccs1)N1CCCC(C(=O)N2Cc3ccccc3C(c3ccccc3)C2)C1,1.392696953
|
| 1476 |
+
Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1,0.492760389
|
| 1477 |
+
CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1,0.278753601
|
| 1478 |
+
Nc1ccc(C(=O)N2CCOCC2)c(Cl)c1,1.581494542
|
| 1479 |
+
CC1(C)COCCN1Cc1cnn(-c2ccccc2)n1,1.168497484
|
| 1480 |
+
CN1C(=O)CCc2cc(NC(=O)C(C)(C)c3ccccc3F)ccc21,1.907250083
|
| 1481 |
+
CC(=O)N1CCN(c2nc(C(F)(F)F)nc3sc(C)c(C)c23)CC1,1.710117365
|
| 1482 |
+
CCCC(=O)Nc1cnc(N2CCN(C)CC2)nc1,1.547774705
|
| 1483 |
+
CC(=O)N1CCC(C(=O)Nc2nccs2)(c2ccccc2)CC1,1.794278866
|
| 1484 |
+
CC(C)c1cc(CN(C)Cc2c[nH]nc2-c2ccc(F)cc2)no1,1.347330015
|
| 1485 |
+
CO[C@H]1COCCN(C(=O)c2cccnc2)C1,1.541579244
|
| 1486 |
+
O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1,1.603144373
|
| 1487 |
+
Cc1nn(C)c2ncc(C(=O)Nc3ccc4c(c3)CCO4)cc12,1.360214613
|
| 1488 |
+
CC(=O)N[C@H]1/C(=N\OC(=O)Nc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O,1.822168079
|
| 1489 |
+
O=C(NCc1ccc(O)c(O)c1)c1ccc2ccccc2n1,1.743509765
|
| 1490 |
+
CCc1nnc(NC(=O)Cc2cccc(F)c2)s1,1.086359831
|
| 1491 |
+
CC1=NN(c2ccc(F)cc2)C(=O)/C1=C(/C)Nc1ccc(S(N)(=O)=O)cc1,1.452859336
|
| 1492 |
+
Cc1ccccc1CSc1ccc(-c2ccccn2)nn1,0.243038049
|
| 1493 |
+
COc1cccc(-c2ccc(C(=O)N(C)Cc3c(C)nn(C(C)C)c3C)o2)c1,1.672005445
|
| 1494 |
+
COc1ccc2ccccc2c1CNC(=O)c1cnc(C2CC2)nc1,0.709269961
|
| 1495 |
+
CN(Cc1ccn(-c2ccccc2)n1)C(=O)c1ccc(O)nc1,1.59736605
|
| 1496 |
+
Cc1occc1C(=O)NCC(=O)Nc1nc2cc(Cl)ccc2n1C,1.434568904
|
| 1497 |
+
NCCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,2.154576117
|
| 1498 |
+
CCOc1cc2nn(CCC(C)(C)O)cc2cc1NC(=O)c1cccc(C(F)F)n1,0.550228353
|
| 1499 |
+
C=C(C)COc1ccc(C(=O)NCCc2cn3ccccc3n2)cc1,1.437909036
|
| 1500 |
+
Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)o1,1.550228353
|
| 1501 |
+
CC(C)c1noc(-c2ccc(N(C)Cc3cccnc3)nc2)n1,1.563006187
|
| 1502 |
+
CCNC(=O)c1ccnc(-c2ccc(F)c(C)c2)c1,1.452706227
|
| 1503 |
+
CN(C)c1ccc2c(c1)OCCN2C(=O)NCc1cccnc1,1.682325619
|
| 1504 |
+
c1ccc(-c2n[nH]c(C3CCN(c4ccccn4)CC3)n2)cc1,1.536558443
|
| 1505 |
+
CCCN(C)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1,1.59505509
|
| 1506 |
+
c1ccc(-n2cnc3cc(NCc4ccccn4)ccc32)cc1,1.265053789
|
| 1507 |
+
O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCOCC1,1.567144045
|
| 1508 |
+
Cc1noc(C2CCN(C(=O)C3(c4cccc(F)c4)CCC3)CC2)n1,1.882524538
|
| 1509 |
+
COc1cc2c(cc1OC)CN(C(=O)C1CCCN(C(=O)Nc3ccccc3)C1)CC2,1.8162413
|
| 1510 |
+
COc1cc2c(cc1OC)CN(CN1C(=O)c3cccc4cccc1c34)CC2,1.727703884
|
| 1511 |
+
O=C(Nc1nc2cc(C(F)(F)F)cc(NC3CC3)n2n1)c1cccnc1,0.041392685
|
| 1512 |
+
CSCC(=O)N1CCc2[nH]nc(-c3cccc(F)c3)c2C1,1.695043659
|
| 1513 |
+
CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1,-0.045757491
|
| 1514 |
+
CCn1nccc1-c1cc(CC2CCNCC2)ncn1,1.571359393
|
| 1515 |
+
O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2ccc3ccccc3c2O)CC1,0.380211242
|
| 1516 |
+
COc1ccccc1-c1nn(-c2ccccc2)cc1CO,1.295127085
|
| 1517 |
+
Cc1noc(-c2ccccc2C(=O)O)n1,1.54740546
|
| 1518 |
+
O=c1cc(CN2CCCCc3ccccc32)[nH]c2ccnn12,1.154423973
|
| 1519 |
+
CCNC(=O)c1ccc(-c2cc(C)cc(OC)c2OC)nc1,1.541204691
|
| 1520 |
+
O=C(Nc1nc2ccccc2[nH]1)c1cc(Cl)ccc1Cl,-0.259637311
|
| 1521 |
+
O=C(O)c1cnc(/C=C/c2csc(-c3ccsc3)n2)s1,1.889357737
|
| 1522 |
+
c1nc(NC2CCN(C3CC3)CC2)c2sccc2n1,1.749890841
|
| 1523 |
+
O=C(O)c1c(O)c(Cc2ccc(Cl)cc2)nc2c3c(ccc12)CCCC3,-0.102372909
|
| 1524 |
+
CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)COc1ccccc1Cc1ccccc1,0.086359831
|
| 1525 |
+
COc1ccc(/C=C/C(=O)c2c(C)nc3ccccc3c2N)cc1,1.59747579
|
| 1526 |
+
Cc1ccn(-c2ccc3[nH]c4c(c3c2)CCCC4=O)n1,0.984527313
|
| 1527 |
+
Cn1ccc(CN2C(=O)c3ccccc3C2=O)cc1=O,1.699404082
|
| 1528 |
+
CCc1cc(NC(=O)Cc2c(C)nc3nc(SC)nn3c2C)[nH]n1,1.199480915
|
| 1529 |
+
Cn1cncc1-c1ncccc1C(=O)N1CCCC1,1.733839001
|
| 1530 |
+
Cn1cc(CCNC(=O)N2CCc3sccc3C2)cn1,1.601516784
|
| 1531 |
+
NC(=O)CN1CCC(Oc2cccc(F)c2)CC1,1.783975003
|
| 1532 |
+
Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl,1.017033339
|
| 1533 |
+
CC(=O)Nc1nc(-c2c(C)cc(C)cc2C)cs1,1.283301229
|
| 1534 |
+
COCC(=O)N1CCN2C(=O)NC[C@H]2C1,1.584331224
|
| 1535 |
+
O=C(Nc1nccs1)c1c2c(nc3ccccc13)CCC2,0.831229694
|
| 1536 |
+
Nc1ccnn1Cc1ccc(Cl)c(F)c1,1.613524703
|
| 1537 |
+
Cc1ccc(F)cc1C(=O)N1CCc2c(nc(-c3ccccn3)nc2N(C)C)C1,1.410608543
|
| 1538 |
+
COC(=O)[C@@H]1C[C@H](O)CN1CCc1ccccc1F,1.753965866
|
| 1539 |
+
CC1(C)CCN(C(=O)NCCOc2cccnc2)C1,1.599446376
|
| 1540 |
+
CCOc1cc2c(cc1CCC(=O)N1CCC(Cc3ncncc3C(N)=O)CC1)CCC2,1.876275589
|
| 1541 |
+
Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1,-0.119186408
|
| 1542 |
+
Cc1ccc2[nH]c(C3CN(C(=O)Cc4cccc5ccccc45)C3)nc2c1,-0.522878745
|
| 1543 |
+
Cc1cccc(NC(=O)c2ccccc2-c2ccccc2)n1,1.520221436
|
| 1544 |
+
Cc1ccnc(NC(=O)CN2CCCC2=O)c1,1.741151599
|
| 1545 |
+
Cc1ccc(C2(O)CCN(Cc3cn(C)c4ccc(F)cc34)CC2)cc1,1.696181587
|
| 1546 |
+
Cc1cccc2cc(C(N)=S)/c(=N/Nc3ccccc3)oc12,-0.318758763
|
| 1547 |
+
Cc1nnsc1CN(C)c1ccc2cc[nH]c2n1,1.389520466
|
| 1548 |
+
N#Cc1ccc(COc2cnc3ccccc3n2)cc1,-0.721246399
|
| 1549 |
+
CC1(C)CN(C(=O)c2cscn2)CCS1(=O)=O,1.601081728
|
| 1550 |
+
O=C(O)c1ccc(N2CCCC2)c(F)c1,1.435844366
|
| 1551 |
+
COc1cccc(-n2nc(C(=O)O)cc2-c2ccc(C3CCCCC3)c(Cl)c2)c1,1.528273777
|
| 1552 |
+
Cc1ccccc1OCCn1c(N)nc2ccccc21,1.608632989
|
| 1553 |
+
Cc1nc2ccc(C(=O)NCCCN3Cc4ccccc4C3)cc2[nH]1,1.719579858
|
| 1554 |
+
Cc1ccc(C)c(C(=O)Nc2cnc3c(c2)c(C)nn3C)c1,0.367355921
|
| 1555 |
+
CC(C)(C)N1CCCN(C(=O)CNc2ccc(C#N)cc2)CC1,1.698709349
|
| 1556 |
+
O=C(Nc1ccc2c3c(cccc13)CC2)c1ccnc(-n2cncn2)c1,1.030599722
|
| 1557 |
+
O=C(NC1CCCCC1)N1CCc2nc3ccccn3c(=O)c2C1,1.698535493
|
| 1558 |
+
O=c1ccc(C2CC2)nn1CC1CN(CC2(O)CCCC2)C1,1.720903171
|
| 1559 |
+
COc1ccc(C(=O)Cn2c(=O)n(-c3ccccc3F)c3nc(C)nc(C(N)=O)c32)cc1,0.567026366
|
| 1560 |
+
CN1[C@@H]2CC[C@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2,1.716837723
|
| 1561 |
+
CSc1ccccc1NC(=O)CN1CCCC(c2nc3ccccc3o2)C1,0.929418926
|
| 1562 |
+
CC(C)(C)c1nccc(NCc2ccncc2)n1,1.48301642
|
| 1563 |
+
Fc1ccc(F)c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,1.42975228
|
| 1564 |
+
COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O,1.863857962
|
| 1565 |
+
Cc1csc(NC(=O)c2cccc(C)c2C)n1,1.052693942
|
| 1566 |
+
C[C@@H]1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl,1.548389418
|
| 1567 |
+
N#Cc1ccccc1-c1ccc(-c2nccn2-c2cccnc2)o1,1.473048805
|
| 1568 |
+
CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1,1.764699064
|
| 1569 |
+
CC(Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(N)=O,0.33243846
|
| 1570 |
+
O[C@@H]1C[C@@H](c2nc(-c3ccccc3)no2)N(Cc2ccccc2)C1,1.619093331
|
| 1571 |
+
CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12,1.698535493
|
| 1572 |
+
O=C(c1ccc(F)c(F)c1)N1CCN(C(=O)c2nc(Cl)ccc2Cl)CC1,1.790144365
|
| 1573 |
+
Cc1cc(C)n(-c2cccc(NC(=O)c3ccc(F)c(F)c3)c2)n1,0.206825876
|
| 1574 |
+
CC1(C)C(=O)N(Cc2ccc(CO)cc2)C(=O)c2ccccc21,1.438700533
|
| 1575 |
+
O=C(COc1ccc2ccc(=O)oc2c1)Nc1cccc(COCc2ccco2)c1,1.329397879
|
| 1576 |
+
CCCCOc1ccc(C(=O)NCc2cc(C)on2)cc1,0.62324929
|
| 1577 |
+
CCn1cc(CN2CCC(c3nc(N(C)C)ncc3-c3ccc(OC)cc3)CC2)c(C)n1,1.73239376
|
| 1578 |
+
CCOC(=O)CNC(=O)c1ccc(O)cc1O,1.559188189
|
| 1579 |
+
CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)c1cnn(C)c1,0.742725131
|
| 1580 |
+
COc1ccc(NC(=O)CN2CCC(c3cc(-c4cnc(N)nc4)cc(C)n3)CC2)cc1,1.628286731
|
| 1581 |
+
O=S(=O)(c1ccccc1Cl)N1CCCc2cnc(N3CCOCC3)nc21,0.0
|
| 1582 |
+
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,1.632693441
|
| 1583 |
+
Cc1ccc(C(=O)N(C)C)cc1NS(C)(=O)=O,1.701395269
|
| 1584 |
+
O=C(CCc1cc2ccccc2o1)N1CCN(c2cnccn2)CC1,1.744684063
|
| 1585 |
+
Cc1ccc(Cn2ccn(-c3ccc(F)c(F)c3)c(=O)c2=O)cc1,-0.455931956
|
| 1586 |
+
CNC(=O)c1ccc(-c2nnc(-c3cccc(C)c3)o2)cc1,-0.677780705
|
| 1587 |
+
COC(=O)N1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1,1.770115295
|
| 1588 |
+
O=C(Nc1ccc2c(c1)OCCCO2)c1cnn(Cc2ccccc2)c1,1.217483944
|
| 1589 |
+
CC(C)(C=C(C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1,1.553276046
|
| 1590 |
+
O=C(NCCN1CCC(O)(c2cccc(F)c2)CC1)c1cccc(F)c1,1.728353782
|
| 1591 |
+
N#Cc1ccc(OCCn2cccn2)cc1,1.600210306
|
| 1592 |
+
Nc1nccc2ccc(-c3cccc(F)c3)cc12,0.477121255
|
| 1593 |
+
O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,1.736396502
|
| 1594 |
+
Clc1ccc(-c2ccc(CNCC3CCCO3)o2)c(Cl)c1,1.483587297
|
| 1595 |
+
Cc1cc(C(=O)Nc2ccc(C)c(C)c2)n(-c2ccccc2)n1,0.59439255
|
| 1596 |
+
O=C(Nc1cccnc1)c1ccccc1Cc1ccccc1,1.848435455
|
| 1597 |
+
CC1(C)CN(C(=O)c2cncc(Br)c2)CCO1,1.920540717
|
| 1598 |
+
CC1(C(=O)O)CCN(Cc2ccccc2)CC1,1.652633068
|
| 1599 |
+
COCC1(c2nc(-c3ccncc3)nn2Cc2cccc(Cl)c2)CC1,1.447623098
|
| 1600 |
+
Cc1c(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)oc2c(F)cccc12,1.042181595
|
| 1601 |
+
O=c1[nH]c2cnccc2n1Cc1ccccc1,1.497896743
|
| 1602 |
+
CN1CCN(Cc2noc(Cc3ccccc3)n2)c2ccccc21,1.149219113
|
| 1603 |
+
CC(C)(C)C(=O)N1CCC(Cc2ccc(-c3cccs3)cc2)(C(=O)N2CCCC2)CC1,1.361727836
|
| 1604 |
+
COc1ccc(CN(C)C(=O)Nc2ccccc2)cc1F,1.66133934
|
| 1605 |
+
Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12,1.372175286
|
| 1606 |
+
CCc1nnc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)o1,1.640978057
|
| 1607 |
+
O=C(O)c1c2ccccc2nn1Cc1ccccc1,1.570192561
|
| 1608 |
+
NC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2cccc(Cl)c2)CC1,1.922984816
|
| 1609 |
+
CN(Cc1cccc(C#N)c1)c1cnc2ccccc2n1,1.07371835
|
| 1610 |
+
CN(Cc1ccccc1Br)C(=O)Nc1ccc(C(=O)N2CCCC2)cc1,1.841296887
|
| 1611 |
+
O=C(NCC(=O)N1CCN(C2CC2)CC1)c1ccccc1,1.794488047
|
| 1612 |
+
CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O,-0.004364805
|
| 1613 |
+
Cn1cc(NC(=O)c2ccc(OCC3CCOCC3)nc2)cn1,1.699490845
|
| 1614 |
+
CC(C)CN1C(=O)C(=O)N(Cc2ccccn2)C1=O,1.593618308
|
| 1615 |
+
CCONC(=O)c1cncn1-c1ccc(F)cc1,1.681693392
|
| 1616 |
+
COc1ccccc1NC(=O)CN1CCCN(c2nc(C)cs2)CC1,1.74390155
|
| 1617 |
+
COc1ccccc1-n1cc2c(c1-c1ccccc1Br)c(=O)n(C)c(=O)n2C,-0.091514981
|
| 1618 |
+
COc1cccc(-c2ocnc2C(=O)Nc2ccc(-c3ccc(C)o3)cc2)c1,-0.397940009
|
| 1619 |
+
CN(Cc1ccccn1)c1nc2ccccc2o1,1.577951128
|
| 1620 |
+
O=C(CN1CCc2ccccc21)N1CCNC1=O,1.439332694
|
| 1621 |
+
CC(=O)N1CCCN(C(=O)Nc2ccc(N(C)C3CCCCC3)c(F)c2)CC1,1.830267801
|
| 1622 |
+
Cc1ccc(-c2ccnc(N3C[C@@H](C)NC[C@@H]3C)n2)c(C)n1,1.413634997
|
| 1623 |
+
COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1,1.729974286
|
| 1624 |
+
COC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1,-0.045757491
|
| 1625 |
+
COc1ccccc1-c1nc(-c2ccc(NC(C)=O)cc2)c(C)s1,-0.13667714
|
| 1626 |
+
Cc1cccc2sc(NC(=O)C(C)(C)C)nc12,1.354684554
|
| 1627 |
+
c1ccc2[nH]c(SCc3cn4ccccc4n3)nc2c1,1.651762447
|
| 1628 |
+
CCNC(=O)C1CN(c2cccc(C#N)n2)C1,1.632558515
|
| 1629 |
+
O=C(CSc1ncn[nH]1)N(C1CCCCC1)C1CCCCC1,1.552424846
|
| 1630 |
+
NC(=O)COc1ccccc1-c1ccccc1,1.59117595
|
| 1631 |
+
Cc1ccc(F)cc1NC(=O)c1cnc2onc(C(C)C)c2c1,1.627570664
|
| 1632 |
+
CCCc1nnc(NCc2cn3ccc(C)cc3n2)o1,1.341236623
|
| 1633 |
+
CCc1nc2ccccc2n1CC(=O)Nc1ncc(C)s1,1.691965103
|
| 1634 |
+
CCN(CC)C(=O)N1CCCN(C(=O)N(CC)CC)CC1,1.686546899
|
| 1635 |
+
O=C(NCc1ccccn1)c1ccc(F)cc1Cl,1.593286067
|
| 1636 |
+
N#C/C(=C\c1cnn(Cc2ccccc2)c1)c1nc2cc(Cl)ccc2c(=O)[nH]1,-0.769551079
|
| 1637 |
+
CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc(C#N)c3)C3CCN(CCC4CCCC4)CC3)cc21,0.267171728
|
| 1638 |
+
COc1ccccc1CNc1n[nH]c2nc([C@H]3CCCN(CC(=O)N4CCCC4)C3)ccc12,1.739176632
|
| 1639 |
+
Cn1cc(CCNc2cncc(Br)c2)cn1,1.606381365
|
| 1640 |
+
COc1ccc2cc(-c3[nH]c(-c4ccc(S(C)=O)cc4)nc3-c3ccncc3)ccc2c1,0.531478917
|
| 1641 |
+
Cc1nccc(-c2cccc(NCC(=O)N3CCCCCCC3)c2)n1,1.745387121
|
| 1642 |
+
COc1ccc(-c2ccc(CNc3ccc(CN4CCC(C)CC4)cc3)cc2)cc1,1.167317335
|
| 1643 |
+
Oc1ccc(-c2noc(C3CC3)n2)cc1,1.689752696
|
| 1644 |
+
CS(=O)(=O)NC1CCN(C(=O)NCCc2ccc(F)cc2)CC1,1.83193373
|
| 1645 |
+
CNC(=O)c1cc(C2CCN(C)CC2)ncn1,1.511883361
|
| 1646 |
+
Cc1cc(N(C)C)nc(N(C)Cc2csc(C)n2)n1,1.675319983
|
| 1647 |
+
CCOC(C)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.810568529
|
| 1648 |
+
Cc1nc(C2(NCc3cccc(C#N)c3)CCCC2)no1,1.677971753
|
| 1649 |
+
CN1C(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)C(=O)C1(C)C,1.271609301
|
| 1650 |
+
Cc1ccc(-c2ccc(-c3nccn3CCCn3cnnc3)o2)cc1,1.566201719
|
| 1651 |
+
CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2c1=O,1.716587578
|
| 1652 |
+
COCCc1nc(-c2ccccc2-c2ccccc2)n(CCO)n1,1.421603927
|
| 1653 |
+
Cc1nc(N)c2c(C(F)(F)F)cc(C3CCN(C(=O)Cc4ccc(F)cc4)CC3)nc2n1,1.775537635
|
| 1654 |
+
CC(C)[C@H](Nc1ncc(Cl)cn1)C(=O)N1CCCC1,1.559068334
|
| 1655 |
+
O=C(NCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccco1,1.575649615
|
| 1656 |
+
Cc1nccc(-c2cccc(NCc3cc(C)on3)c2)n1,1.668385917
|
| 1657 |
+
Cc1ccc(CN(C)Cc2c(C)noc2C)o1,1.500099192
|
| 1658 |
+
CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1,1.227115083
|
| 1659 |
+
O=C(CCc1ccc(Cl)cc1)N1CCCC(c2n[nH]cc2-c2cccc(F)c2)C1,0.591064607
|
| 1660 |
+
CCCCN(C)C(=O)c1cn(-c2ccc(C)c(C)c2)nn1,0.944975908
|
| 1661 |
+
Fc1cccc(CN2CCN(c3ncccn3)CC2)c1,1.579783597
|
| 1662 |
+
NC(=O)c1ccccc1NC(=O)CN1CCCC(c2nc3ccccc3o2)C1,1.0
|
| 1663 |
+
Cc1cccc(-c2nc(CN(Cc3cnn(C)c3)C(C)C)c(C)o2)c1,1.331427297
|
| 1664 |
+
Cc1nnc(-c2ccc3occ(-c4ccc(S(C)=O)cc4)c3c2)o1,1.651278014
|
| 1665 |
+
Cn1ncnc1COc1nn2c(-c3c(F)cccc3F)nnc2cc1C1CCC1,1.617419747
|
| 1666 |
+
COc1cc(OC)cc(-n2c(S)nnc2COc2cccc3ccccc23)c1,-0.552841969
|
| 1667 |
+
O=c1[nH]c2ccccc2n1C1CCN(S(=O)(=O)Cc2ccccc2)CC1,0.423245874
|
| 1668 |
+
Cc1nn(-c2ccccn2)c2nc(C3CC3)cc(C(=O)O)c12,1.709354776
|
| 1669 |
+
COC(=O)[C@@H]1Cc2ncn(Cc3ccccc3)c2CN1C(C)=O,1.507855872
|
| 1670 |
+
CCCC(=O)NCC(=O)Nc1cnc(N2CCN(C)CC2)nc1,1.709439574
|
| 1671 |
+
CNC(=O)Cc1nc(-c2cncc(C)c2)cs1,1.574956776
|
| 1672 |
+
Cc1cccc(NC(=O)c2noc3c2CCCC3)n1,1.232233521
|
| 1673 |
+
Cc1cc(NC2CCCC2)nc(C2CCNCC2)n1,1.853819846
|
| 1674 |
+
CN(C)Cc1ccc(-c2ccccc2C(=O)O)cc1,1.484157424
|
| 1675 |
+
COc1ccc(C(=O)N2CCCC2)cc1NC(C)C,1.554610285
|
| 1676 |
+
NCCOc1cccc(C(F)(F)F)n1,1.337459261
|
| 1677 |
+
CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1,0.290034611
|
| 1678 |
+
CN(C)c1cccc(Cn2ccnc2-c2ccc(O)cc2)c1,1.433769834
|
| 1679 |
+
COc1ccc2c(c1)CN(c1nc(C)cc(C)n1)CC2,1.004751156
|
| 1680 |
+
c1ccc(-c2cc3c(N4CCC(c5ncc[nH]5)CC4)ncnc3s2)cc1,0.618048097
|
| 1681 |
+
CNc1nc(-c2cc(OC)cc(OC)c2)ncc1F,1.408748606
|
| 1682 |
+
O=C(Nc1cc(Cl)ccc1Cl)c1cccc(N2CCCC2=O)c1,1.541953474
|
| 1683 |
+
COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)Cc2cccs2)c1C,1.608526034
|
| 1684 |
+
Cn1ccc(CN2CCC(c3cnccn3)CC2)n1,1.698970004
|
| 1685 |
+
Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2Cc1cn[nH]c1,0.509202522
|
| 1686 |
+
COc1nc(C)nc(N(C)Cc2nccs2)c1C,1.473778835
|
| 1687 |
+
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,1.469232743
|
| 1688 |
+
CN(C(=O)CNC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1)c1ccccc1,-0.455931956
|
| 1689 |
+
O=S(=O)(Cc1csc(C2CCCC2)n1)C1CCCC1,1.542576476
|
| 1690 |
+
Clc1cccc(-c2nnc(Cn3cnc4ccccc43)o2)c1,1.437750563
|
| 1691 |
+
Cc1ccc2cc(C(=O)N(C)CCC#N)[nH]c2c1,0.602059991
|
| 1692 |
+
CCN1CCC(N(C)c2ncnc3c2cnn3C)CC1,1.614897216
|
| 1693 |
+
Cc1cc(CNc2cc(C(=O)N(C)C)ccn2)sc1Br,1.674861141
|
| 1694 |
+
Clc1ccc2[nH]c(COc3ccccc3)nc2c1,1.470263447
|
| 1695 |
+
O=C(Nc1ccc(-c2nnn[nH]2)cc1)c1cc(COc2ccc(F)cc2)on1,1.214048679
|
| 1696 |
+
COCc1ccc(-c2nc3c([nH]2)c(C)nn3C2CCCCC2)o1,1.579326204
|
| 1697 |
+
Cc1nnnn1CCCc1ccccc1,0.753583059
|
| 1698 |
+
O=C(NC[C@@H]1CCN(c2ccccc2)C1)N1CCc2ccccc2C1,1.075546961
|
| 1699 |
+
CCC(CC)NC(=O)c1ccc(C#N)c(C)n1,1.723783937
|
| 1700 |
+
Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c(-c2cccnc2)n1,1.750122527
|
| 1701 |
+
N#Cc1cc(F)c(C(=O)Nc2ccnc(NC(=O)[C@H]3C[C@H]3F)c2)c(Cl)c1,1.829303773
|
| 1702 |
+
Cc1cnn(Cc2nc(Cn3cccn3)no2)c1,1.556181847
|
| 1703 |
+
O=C(NCc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1,0.195899652
|
| 1704 |
+
O=C(CN1CCCC(c2cccc(-c3cccc(Cl)c3)n2)C1)N1CCCC1,1.738384124
|
| 1705 |
+
COc1ccnc(N2CC(n3nc(C)cc3C)C2)n1,1.579326204
|
| 1706 |
+
OC(CNCc1ccc(OCc2cccs2)cc1)c1ccccc1,1.63286204
|
| 1707 |
+
CCN1CCC(CNC(=O)c2cc(C)nc3cc(F)ccc23)CC1,1.57054294
|
| 1708 |
+
COc1cc2c(c(OC)c1OC)CCNC(=O)C2,1.695744275
|
| 1709 |
+
O=C(NC1CCCC1)C(=O)c1ccc2c(c1)CCC2,1.495127881
|
| 1710 |
+
CC(C)C(=O)N1CCC(Nc2ncnc3ccsc23)CC1,1.680969718
|
| 1711 |
+
CCS(=O)(=O)N1CCC(C(=O)N(C)C2CCCCCCC2)CC1,1.710540448
|
| 1712 |
+
CCc1nc(COc2ccccc2Br)no1,1.341236623
|
| 1713 |
+
Nc1cnn(CC(=O)Nc2ccc(F)cc2)c1,1.73239376
|
| 1714 |
+
NC(=O)C1CCN(C(=O)CCc2ccc(Cl)cc2)CC1,1.678973376
|
| 1715 |
+
CC(C)NC(=O)N1CC[C@H](NC2=Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1,1.447158031
|
| 1716 |
+
O=C(NC1CCCC1)N1CCN(c2nccn3nc4c(c23)CCCC4)CC1,1.232487866
|
| 1717 |
+
CC(=O)N1c2ccccc2C[C@H]1C(=O)O,1.525951341
|
| 1718 |
+
CC(C)COc1cc(F)cc(-c2cncc(C(=O)N3CCCC3)n2)c1,-0.15490196
|
| 1719 |
+
CCn1ncc(-c2cc(C(F)F)nc(NCCCOC)n2)c1C,1.650307523
|
| 1720 |
+
CN1CCN(c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)cc2)CC1,1.005180513
|
| 1721 |
+
O=C(Nc1nc2ccccc2[nH]1)C1CCCO1,1.550228353
|
| 1722 |
+
Cc1cc(C)n2ncc(C(=O)Nc3cccc(C(=O)O)c3)c2n1,1.245512668
|
| 1723 |
+
Nc1ccc2[nH]c(CCc3ccccc3)nc2c1,1.5594278
|
| 1724 |
+
Cc1ccccc1C(=O)N1CCC[C@@H]1Cn1nnn(-c2cccs2)c1=O,1.690639012
|
| 1725 |
+
CSc1ccc(CN(CCO)C(=O)CCc2cccc(F)c2)cc1,1.463146137
|
| 1726 |
+
O=C(CCCc1cc(Cl)sc1Cl)N1CC[C@H](O)C1,1.699143687
|
| 1727 |
+
O=C1NC(c2ccccc2)=N/C1=C/c1ccc2c(c1)OCO2,-0.508638306
|
| 1728 |
+
CCC(=O)NCc1ccnc(N(C)C)c1,1.485011215
|
| 1729 |
+
O=C(O)c1cccc(N2CCC(Oc3ccc(Cl)cc3)CC2)n1,1.652729696
|
| 1730 |
+
O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCc2ccccc21,1.339451441
|
| 1731 |
+
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1,-0.698970004
|
| 1732 |
+
CCC(Nc1cnn(C)c1)c1ccc2c(c1)OCCO2,1.57634135
|
| 1733 |
+
Cc1ccc(NC(=O)[C@H]2COc3ccccc3O2)nc1,1.496237545
|
| 1734 |
+
O=C(Cn1nc2n(c1=O)-c1ccccc1C1=NCCN12)N1CCCc2ccccc21,0.212187604
|
| 1735 |
+
COc1ccc(CN(C)C(=O)C2(C#N)CCC2)cc1,1.752662943
|
| 1736 |
+
CC(=O)n1c(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc2ccccc21,0.73479983
|
| 1737 |
+
O=C(NCCc1cccc2cccnc12)C1CCCCC1,1.620136055
|
| 1738 |
+
COc1ccc(CNc2ncc(-c3ccc4c(c3)OCO4)n2C)c(OC)c1,1.628899564
|
| 1739 |
+
CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1,1.11058971
|
deployment/deployment_2/versions.json
CHANGED
|
@@ -1 +1 @@
|
|
| 1 |
-
{"concrete-python": "2.5
|
|
|
|
| 1 |
+
{"concrete-python": "2.5", "concrete-ml": "1.4.0", "python": "3.10.13"}
|
deployment/deployment_3/best_params_demo_3.json
CHANGED
|
@@ -1 +1 @@
|
|
| 1 |
-
{"C": 0.
|
|
|
|
| 1 |
+
{"C": 0.1, "dual": true, "epsilon": 0.001, "loss": "squared_epsilon_insensitive", "max_iter": 40000, "tol": 0.01}
|
deployment/deployment_3/client.zip
CHANGED
|
@@ -1,3 +1,3 @@
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
-
oid sha256:
|
| 3 |
-
size
|
|
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:f58765eb792f724c9289812cea1d6727199f665469701a5f153b2ddcb84620af
|
| 3 |
+
size 11060
|
deployment/deployment_3/regression_3.png
CHANGED
|
|
deployment/deployment_3/server.zip
CHANGED
|
@@ -1,3 +1,3 @@
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
-
oid sha256:
|
| 3 |
-
size
|
|
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:6401d1cd6835a4d793a252833247b45e584675fb681de6eb79dd381fa32ec1ff
|
| 3 |
+
size 7000
|
deployment/deployment_3/test.csv
ADDED
|
@@ -0,0 +1,40 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
SMILES,y
|
| 2 |
+
C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12,1.991815076
|
| 3 |
+
Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12,0.623352682
|
| 4 |
+
Cc1ccc(OCC2(O)CCN(CC3(O)CCN(c4ccccc4C)CC3)CC2)cc1,-0.040481623
|
| 5 |
+
NC1CCCC(C(=O)Nc2ccc3[nH]ncc3c2)C1,2.0
|
| 6 |
+
Cc1cc(C)c2c(N)c(C(=O)NCc3ccc(Cl)cc3)sc2n1,-0.370590401
|
| 7 |
+
C=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1C,1.828227965
|
| 8 |
+
C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1,-0.403402904
|
| 9 |
+
CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,0.439332694
|
| 10 |
+
Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1,1.559583476
|
| 11 |
+
N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1,0.630986911
|
| 12 |
+
O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,0.526080692
|
| 13 |
+
NC1CCCC(C(=O)Nc2cccc(N3CCNC3=O)c2)C1,1.763113391
|
| 14 |
+
CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21,-0.449771647
|
| 15 |
+
O=C(Nc1cccc2ncccc12)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1,1.222560409
|
| 16 |
+
CN1[C@@H]2CC[C@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2,1.106122874
|
| 17 |
+
CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O,0.975753389
|
| 18 |
+
Cc1nc2cc(C(=O)NC34CCCC3NCC4)ccc2c(=O)[nH]1,1.866494097
|
| 19 |
+
Cc1ccc(Oc2ccc(Cl)cc2NC(=O)CN(C)CC(=O)N(C)C)cc1,-0.053056729
|
| 20 |
+
Cc1c(F)cccc1NC(=O)CN1[C@H](Cc2ccccc2)C[C@]2(C)NC(=O)CCC[C@H]12,0.595275712
|
| 21 |
+
Cc1nccc(-c2cn(Cc3ccccc3)c3cnccc23)n1,1.122707254
|
| 22 |
+
CCN1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1,1.249124949
|
| 23 |
+
CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,-0.580044252
|
| 24 |
+
Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1,0.850401148
|
| 25 |
+
Cc1ccc(NC(=O)CN2[C@H](Cc3ccccc3)C[C@]3(C)NC(=O)CCC[C@H]23)cc1F,-0.137272472
|
| 26 |
+
NC[C@H]1CC[C@@H](C(=O)Nc2ccc3[nH]ncc3c2)O1,1.981999714
|
| 27 |
+
NCCN1CCN(C/C=C/C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)CC1,0.699837726
|
| 28 |
+
CC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1,0.731266349
|
| 29 |
+
CC(=O)NCCNc1cc(Cl)nn2c(-c3cccc(S(=O)(=O)N(C)C)c3)c(C)nc12,0.681693392
|
| 30 |
+
Cc1cc(Nc2cnccn2)cc(C2CCCN(CC(=O)N3CCCC3)C2)n1,1.642246824
|
| 31 |
+
CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1,1.199947058
|
| 32 |
+
COc1nn(C)cc1C(=O)Nc1cccc2cnccc12,1.504729052
|
| 33 |
+
CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)COc2ccccc2)CC1,0.250420002
|
| 34 |
+
N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1,0.402433346
|
| 35 |
+
O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-n2cnc(C3CC3)c2)ccn1,0.262925469
|
| 36 |
+
O=S(=O)(c1cccc2c(O)nccc12)N1CCCNCC1,1.850223373
|
| 37 |
+
O=C(NC1CCNCC1)c1ccc2cn[nH]c2c1,2.0
|
| 38 |
+
Cc1cccnc1Nc1cccc(C2CCCN(CC(=O)Nc3nccs3)C2)n1,0.180699201
|
| 39 |
+
C[C@@H]1CN(C(=O)CC(c2ccccc2)c2ccccc2)C[C@H](C)O1,1.188253327
|
| 40 |
+
C=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C,0.838502776
|
deployment/deployment_3/train.csv
ADDED
|
@@ -0,0 +1,156 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
| 1 |
+
SMILES,y
|
| 2 |
+
CC(=O)Nc1ccc(O)cc1,1.887859133
|
| 3 |
+
Cc1nnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)s1,-0.906578315
|
| 4 |
+
Cc1ncc(CN2CCC(Nc3ccc4nnnn4n3)C(C)C2)s1,1.652285029
|
| 5 |
+
Nc1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl,-0.354577731
|
| 6 |
+
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,-0.91721463
|
| 7 |
+
OC[C@H](Nc1cncc(-c2ccc3[nH]ncc3n2)c1)c1ccccc1,1.017826038
|
| 8 |
+
OCC1CCCCN1Cc1ccc(Cl)c(Cl)c1,1.390069186
|
| 9 |
+
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F,-1.59345982
|
| 10 |
+
CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,0.106870544
|
| 11 |
+
Cc1nnc(-c2ccc(N3CCC(Oc4cc(F)ccc4Cl)CC3)nn2)o1,0.161068385
|
| 12 |
+
Cc1cc(N2CCCC2)nc(C2CCCN(C)C2)n1,2.0
|
| 13 |
+
COc1nn(C)cc1C(=O)Nc1cccc(-c2cnc3n2CCC3)c1,0.866877814
|
| 14 |
+
CC(=O)N1CCN(c2nc(C(F)(F)F)nc3sc(C)c(C)c23)CC1,0.13481437
|
| 15 |
+
Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O,0.436162647
|
| 16 |
+
Nc1ncc(-c2cccc(C(F)(F)F)c2)c(C2CCCCN2C(=O)c2ccccc2)n1,-0.04431225
|
| 17 |
+
Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,0.01745073
|
| 18 |
+
NC(=O)C1(Cc2ccc(-c3ccncc3)cc2)CCN(C(=O)Cc2cccc(F)c2)CC1,1.006508828
|
| 19 |
+
CC(C)(C=C(C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1,0.276231958
|
| 20 |
+
CC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1,-0.061980903
|
| 21 |
+
CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1,-0.204728421
|
| 22 |
+
O=C(Nc1ccc2ccccc2n1)c1ccc(N2CCOC2=O)cc1,0.449015316
|
| 23 |
+
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,1.892077899
|
| 24 |
+
COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1,-0.116906641
|
| 25 |
+
Cn1c(C2CC2)nc2c1CCN(c1ncnc3ccsc13)C2,1.237065953
|
| 26 |
+
CCCc1nc2nc(C)c(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)c(O)n2n1,-0.218963061
|
| 27 |
+
CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1,1.078638038
|
| 28 |
+
O=C1CCCC[C@@H]2[C@H](C[C@@H](Cc3ccccc3F)N2C(=O)c2cccc3ncccc23)N1,1.277998644
|
| 29 |
+
N#Cc1cc(F)c(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)cc1F,-0.026872146
|
| 30 |
+
Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12,0.741821047
|
| 31 |
+
CC(C)(C)c1ccc(C(O)CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)cc1,0.779018972
|
| 32 |
+
c1sc(NCC2CCCO2)nc1C12CC3CC(CC(C3)C1)C2,-1.096910013
|
| 33 |
+
CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12,0.991226076
|
| 34 |
+
Cc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)c1,-0.548213564
|
| 35 |
+
COc1ccccc1-c1cc(NC(=O)c2cccc(N3CCNC3=O)c2)[nH]n1,-0.397940009
|
| 36 |
+
NC1CCCC1C(=O)N1CCC(c2c[nH]c3ncccc23)CC1,1.71701274
|
| 37 |
+
c1ccc(-c2ccc(CN3CCCCCCC3)cc2)cc1,-0.614393726
|
| 38 |
+
CN(C(=O)c1cc(N2CCNC2=O)ccc1F)C1CCNC1,1.885728632
|
| 39 |
+
[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC,1.186566481
|
| 40 |
+
CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1ccc(Br)cc1,1.159236233
|
| 41 |
+
COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCCN(Cc4cccc(F)c4)[C@H]23)cc1,0.595385981
|
| 42 |
+
Cc1ccc(C(=O)N2CCC(Cc3ccccc3-c3ccccc3)(C(=O)N(C)C)CC2)s1,-0.293282218
|
| 43 |
+
COc1ccc(CCCN2CCN(c3cnn(C)c3)C(=O)C2)cc1F,1.343408594
|
| 44 |
+
O=C(Nc1cccc(N2CCNC2=O)c1)C1NCC12CCCC2,1.718202645
|
| 45 |
+
Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1,1.642995934
|
| 46 |
+
O=C(Nc1ccc(CN2CCCCC2)cc1)c1ccnc2[nH]cnc12,1.767526899
|
| 47 |
+
Cc1ncsc1C(=O)N1CCCCC1c1nc(N)ncc1-c1cccc(C(F)(F)F)c1,0.615318657
|
| 48 |
+
Cc1cc(F)ccc1C1C(=O)NCCN1C(=O)c1ccc2nccn2c1,1.78096503
|
| 49 |
+
CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O,-1.180456064
|
| 50 |
+
CC(O)(C#Cc1ccc2c(c1)N(c1nc(N)ncc1Cl)CC2)c1nccs1,-0.122628654
|
| 51 |
+
OCC1CCCCN1Cc1ccc(-c2ccccc2)cc1,1.368007805
|
| 52 |
+
O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12,-0.467245621
|
| 53 |
+
CN(Cc1ccccc1)C1(C(=O)N2CCNC(=O)CC2)Cc2ccccc2C1,0.904931827
|
| 54 |
+
C[C@@H]1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl,0.969089603
|
| 55 |
+
CNC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1,1.068760828
|
| 56 |
+
CCN(C/C=C\c1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1,-0.853871964
|
| 57 |
+
NC1CCCC(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1,1.752816431
|
| 58 |
+
Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12,-1.22184875
|
| 59 |
+
C#C[C@@](C)(CC)NC(=O)c1cc(F)cnc1NC1CC(F)(F)C1,0.671265433
|
| 60 |
+
C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,0.62603
|
| 61 |
+
CC#CC(=O)N1CCC[C@@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12,0.975868182
|
| 62 |
+
NC1CCC(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1,1.917395215
|
| 63 |
+
CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1,-1.384078213
|
| 64 |
+
COc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2N)cc1,-0.356547324
|
| 65 |
+
COc1ccc(OCC(=O)Nc2cccc(Cl)c2N2CCN(C(C)=O)CC2)cc1,0.700790221
|
| 66 |
+
Cc1c(Cl)ccc2cc3n(c12)[C@@H](C)CNC3=O,0.328379603
|
| 67 |
+
O=C1NCCN(C(=O)c2ccncc2)C1c1ccccc1Cl,1.876996793
|
| 68 |
+
CC(=O)Nc1ncc(C(=O)O)s1,1.81935965
|
| 69 |
+
C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,0.983851719
|
| 70 |
+
C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1,1.209139536
|
| 71 |
+
CC1CN(C(=O)c2cccnc2N2CCOCC2)CC(c2ccccc2)O1,1.573185017
|
| 72 |
+
CC(C)(C)C(=O)N1CCC(Cc2ccc(-c3cccs3)cc2)(C(=O)N2CCCC2)CC1,-0.1837587
|
| 73 |
+
CN(C(=O)c1cc(N2CCNC2=O)ccc1F)C1CCC(N)CC1,1.828717885
|
| 74 |
+
CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O,1.560468571
|
| 75 |
+
COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1,1.594922663
|
| 76 |
+
O=C(NCCc1ccccc1)c1ccc(NC(=O)N2CCCCc3ccccc32)cc1,0.075911761
|
| 77 |
+
Cc1oc2ccccc2c1CNc1nnc(-c2ccncc2)o1,0.717254313
|
| 78 |
+
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1,0.039414119
|
| 79 |
+
NC1CC(NC(=O)c2ccc(-c3cn[nH]c3)cn2)C12CCC2,1.709702344
|
| 80 |
+
O=C(CN1CCCC(c2cccc(Cc3cccc(F)c3)n2)C1)N1CCCC1,1.062130535
|
| 81 |
+
O=C(NC1CCNCC1)c1ccc2[nH]ncc2c1,1.842696589
|
| 82 |
+
CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1,0.163856803
|
| 83 |
+
NCC1CCCC1NC(=O)c1cc(N2CCNC2=O)ccc1F,1.87495702
|
| 84 |
+
Cc1ncsc1C(=O)N1CCCCC1c1nc(N(C)C)ncc1-c1cccc(Cl)c1,-0.083019953
|
| 85 |
+
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1,-0.049635146
|
| 86 |
+
O=C(NC12CCCC1NCC2)c1ccc(-c2cn[nH]c2)cc1,2.0
|
| 87 |
+
Cc1nnc(-c2ccc3occ(-c4ccc(S(C)=O)cc4)c3c2)o1,0.193402903
|
| 88 |
+
NC(=O)c1cnc(N2CCc3[nH]nc(C(F)(F)F)c3C2)c(Cl)c1,0.986009932
|
| 89 |
+
CCc1c[nH]c2ncnc(N3CCC(CN4CCN(C)CC4)CC3)c12,1.728012707
|
| 90 |
+
COc1ccc(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)cc1,1.729799023
|
| 91 |
+
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(O)c5cccc(OC)c5nc34)cc1)CC2,-1.207608311
|
| 92 |
+
CNC(=O)C1(Cc2ccc(-c3ccncc3)cc2)CCN(Cc2cccc(F)c2)C1,1.10503305
|
| 93 |
+
CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NC3CCCCC3)cc21,0.427486109
|
| 94 |
+
CN(C)C(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)C2CC=CCC2)CC1,-0.104025268
|
| 95 |
+
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,0.969835093
|
| 96 |
+
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1,0.146128036
|
| 97 |
+
O=C1CN(c2ccc(Nc3nccc(C(F)(F)F)n3)cn2)CCN1,1.543819805
|
| 98 |
+
CCOc1cc2nn(CCC(C)(C)O)cc2cc1NC(=O)c1cccc(C(F)F)n1,0.099680641
|
| 99 |
+
CC1(CNC(=O)c2cncc(C3CCNCC3)n2)CCCO1,1.988550039
|
| 100 |
+
CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2cccc(F)c2)C1,0.829753919
|
| 101 |
+
c1ccc(Oc2cccc(CN(CCN3CCOCC3)Cc3cccnc3)c2)cc1,-0.222573178
|
| 102 |
+
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(OCC3CC3)nc2O1,-0.199970641
|
| 103 |
+
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC,0.994317153
|
| 104 |
+
Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1,0.653405491
|
| 105 |
+
CC1CC(N)CCN1C(=O)c1cc(N2CCNC2=O)c(F)cc1F,1.833504094
|
| 106 |
+
Cc1c[nH]c(=O)n1-c1ccc(C(=O)Nc2ccc3ccccc3n2)cc1,0.639386869
|
| 107 |
+
Cc1cc(N2CCCC2c2cc(CCC(=O)O)cc(C)n2)ncn1,2.0
|
| 108 |
+
COCCNC(=O)c1ccnc(C2CCNCC2)c1,2.0
|
| 109 |
+
CC(=O)Nc1ccc(C(=O)N2CCCCC2c2nc(N)ncc2-c2cccc(Cl)c2)cc1,0.520483533
|
| 110 |
+
CC#CC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1,-0.073143291
|
| 111 |
+
C[C@@H]1Cc2ccccc2N1C(=O)Cn1nc(-c2cccc3ncccc23)oc1=O,0.224014811
|
| 112 |
+
CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1,1.378597739
|
| 113 |
+
Fc1ccccc1-c1c[nH]nc1C1CCCN1Cc1ccc2ncccc2c1,0.545801757
|
| 114 |
+
COc1ccc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)cc1Cl,-0.033858267
|
| 115 |
+
CC(C)(Oc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1)C(=O)O,-1.158015195
|
| 116 |
+
Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1,0.862608364
|
| 117 |
+
Cc1ncc(CN2CC[C@@H](Nc3cncc(Cl)n3)[C@@H](C)C2)s1,1.205461507
|
| 118 |
+
CNc1nc(C)cc(C(=O)Nc2ccc3[nH]ncc3c2)n1,1.493625323
|
| 119 |
+
O=C1NCCSc2c1sc1ccc(O)cc21,0.891593204
|
| 120 |
+
CN(C)C(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)C2CCCO2)CC1,0.902546779
|
| 121 |
+
COc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl,0.245512668
|
| 122 |
+
Cc1[nH]nc2c1C1(CCCCC1)CC(=O)N2,1.323066376
|
| 123 |
+
C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1,0.968996327
|
| 124 |
+
CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12,0.868232868
|
| 125 |
+
CC(=O)Nc1ncc(CN2CCCC[C@@H]2C)s1,2.0
|
| 126 |
+
CCCc1cc(N2CCc3c(nc(C4CC4)n3C)C2)n2ncnc2n1,1.677187053
|
| 127 |
+
COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC.Cl,-1.119186408
|
| 128 |
+
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCNC1,0.956648579
|
| 129 |
+
CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C(C)(C)O)cc2n1,1.015611205
|
| 130 |
+
CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)COc2ccccc2Cl)CC1,0.256958153
|
| 131 |
+
CC(=O)Nc1ccc(C(=O)N2CCCCC2c2nc(N)ncc2-c2ccc(Cl)cc2)cc1,0.596926814
|
| 132 |
+
O=C1NCCN(C(=O)c2ccc3nccn3c2)C1c1ccccc1C(F)(F)F,1.851001366
|
| 133 |
+
C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1,0.752995432
|
| 134 |
+
Cc1nnc(CN(C)CC(C)Oc2ccc(Cl)c(Cl)c2)n1C,0.926290987
|
| 135 |
+
Cc1cn2nc(-c3cc(=O)n4cc(N5CCNC6(CC6)C5)ccc4n3)cc(C)c2n1,0.985246791
|
| 136 |
+
O=C(Nc1cccc2c(=O)cc(-c3nnn[nH]3)oc12)c1ccc(OCCCCc2ccccc2)cc1,0.582744966
|
| 137 |
+
Cc1nc(Nc2nccs2)cc(C2CN(c3ncccn3)C2)n1,0.444669231
|
| 138 |
+
Nc1c(F)ccc2cnc(-n3ccc4ccncc43)cc12,0.713910354
|
| 139 |
+
O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1,1.681349797
|
| 140 |
+
COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2,1.730984039
|
| 141 |
+
CCn1c(=O)oc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc21,0.21005085
|
| 142 |
+
CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2Cl)CCN1,1.302460808
|
| 143 |
+
COc1ccccc1C(=O)Nc1ccc2cc[nH]c2c1,0.505149978
|
| 144 |
+
Cn1c(-c2n[nH]c3c2CCCC3)nnc1N1CCC2(CNC(=O)C2)C1,1.792986685
|
| 145 |
+
COCCc1noc(CN2CC(c3ccccc3)(c3ccccc3)CCC2=O)n1,1.167051359
|
| 146 |
+
CC(C)(C)OC(=O)N1CCCC1C(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1,1.691832676
|
| 147 |
+
Cc1noc(C(C)C)c1C(=O)N1CC(C)OC(c2ccccc2)C1,1.180469962
|
| 148 |
+
CN(C)C(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2cnn(C)c2)CC1,1.041353202
|
| 149 |
+
CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccc(F)cc2)C1,1.021602716
|
| 150 |
+
CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccccc2Cl)C1,0.387567779
|
| 151 |
+
CN(c1ncc(F)cn1)[C@H]1CCCNC1,2.0
|
| 152 |
+
CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,0.935859798
|
| 153 |
+
Cc1cccc(-c2nc(C34CCC(C(N)=O)(CC3)CC4)[nH]c2-c2ccc3c(c2)OCO3)n1,1.02011257
|
| 154 |
+
COCC(=O)N1CCC(Cc2ccccc2-c2cccc(F)c2)(C(=O)NC(C)C)CC1,0.596597096
|
| 155 |
+
COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1,1.51293775
|
| 156 |
+
O=C(Nc1cnccc1-c1ccc(Cl)cc1)c1ccnc(NC(=O)C2CC2)c1,0.369957607
|
deployment/deployment_3/versions.json
CHANGED
|
@@ -1 +1 @@
|
|
| 1 |
-
{"concrete-python": "2.5
|
|
|
|
| 1 |
+
{"concrete-python": "2.5", "concrete-ml": "1.4.0", "python": "3.10.13"}
|
deployment/deployment_4/best_params_demo_4.json
CHANGED
|
@@ -1 +1 @@
|
|
| 1 |
-
{"C": 0.1, "dual": true, "epsilon": 0.001, "loss": "squared_epsilon_insensitive", "max_iter": 40000, "tol": 0.
|
|
|
|
| 1 |
+
{"C": 0.1, "dual": true, "epsilon": 0.001, "loss": "squared_epsilon_insensitive", "max_iter": 40000, "tol": 0.01}
|
deployment/deployment_4/client.zip
CHANGED
|
@@ -1,3 +1,3 @@
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
-
oid sha256:
|
| 3 |
-
size
|
|
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
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| 2 |
+
oid sha256:a02684be5070fa90d0090fbefab13330d65493856b529bbca1f3d0f8cda679fe
|
| 3 |
+
size 10428
|
deployment/deployment_4/regression_4.png
CHANGED
|
|
deployment/deployment_4/server.zip
CHANGED
|
@@ -1,3 +1,3 @@
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
-
oid sha256:
|
| 3 |
-
size
|
|
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:4130d405d53f4fbc8f97a3f4263055b2256a19fd1db58c9c8fc26d493c384912
|
| 3 |
+
size 6974
|
deployment/deployment_4/test.csv
ADDED
|
@@ -0,0 +1,35 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
SMILES,y
|
| 2 |
+
CN(C)C(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)C2CCCO2)CC1,1.265713811
|
| 3 |
+
Fc1ccccc1-c1c[nH]nc1C1CCCN1Cc1ccc2ncccc2c1,0.460897843
|
| 4 |
+
CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,-0.063486258
|
| 5 |
+
CC(=O)Nc1ccc(C(=O)N2CCCCC2c2nc(N)ncc2-c2ccc(Cl)cc2)cc1,0.549861188
|
| 6 |
+
COc1nn(C)cc1C(=O)Nc1cccc(-c2cnc3n2CCC3)c1,0.685562611
|
| 7 |
+
CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2Cl)CCN1,0.622421274
|
| 8 |
+
CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccc(F)cc2)C1,0.918868743
|
| 9 |
+
N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1,0.312177356
|
| 10 |
+
CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1,-0.639532816
|
| 11 |
+
C[C@@H]1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl,1.240049772
|
| 12 |
+
NCCN1CCN(C/C=C/C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)CC1,0.686814955
|
| 13 |
+
Cc1ccc(NC(=O)CN2[C@H](Cc3ccccc3)C[C@]3(C)NC(=O)CCC[C@H]23)cc1F,0.360971884
|
| 14 |
+
CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,0.047274867
|
| 15 |
+
CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O,-1.638272164
|
| 16 |
+
CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1,2.0
|
| 17 |
+
CCN(C/C=C\c1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1,-0.266802735
|
| 18 |
+
CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21,-0.325138859
|
| 19 |
+
COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1,1.574609941
|
| 20 |
+
CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12,0.593618308
|
| 21 |
+
O=C(NC1CCNCC1)c1ccc2[nH]ncc2c1,1.92695435
|
| 22 |
+
CC(=O)Nc1ncc(CN2CCCC[C@@H]2C)s1,1.923109252
|
| 23 |
+
Nc1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl,-0.08249449
|
| 24 |
+
CC(=O)Nc1ccc(C(=O)N2CCCCC2c2nc(N)ncc2-c2cccc(Cl)c2)cc1,0.584331224
|
| 25 |
+
Cc1nnc(-c2ccc3occ(-c4ccc(S(C)=O)cc4)c3c2)o1,1.077985291
|
| 26 |
+
COCCNC(=O)c1ccnc(C2CCNCC2)c1,2.0
|
| 27 |
+
O=C1NCCN(C(=O)c2ccncc2)C1c1ccccc1Cl,1.868168158
|
| 28 |
+
Cc1cccnc1Nc1cccc(C2CCCN(CC(=O)Nc3nccs3)C2)n1,0.637289548
|
| 29 |
+
CN(C)C(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2cnn(C)c2)CC1,1.146840934
|
| 30 |
+
CC1CN(C(=O)c2cccnc2N2CCOCC2)CC(c2ccccc2)O1,1.555686814
|
| 31 |
+
Cc1cc(C)c2c(N)c(C(=O)NCc3ccc(Cl)cc3)sc2n1,-0.185752404
|
| 32 |
+
Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1,1.364100521
|
| 33 |
+
CC(C)NCC(O)COc1cccc2ccccc12,1.347759218
|
| 34 |
+
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1,-0.139063379
|
| 35 |
+
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1,-0.208309351
|
deployment/deployment_4/train.csv
ADDED
|
@@ -0,0 +1,135 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
SMILES,y
|
| 2 |
+
CN(C)C(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)C2CC=CCC2)CC1,0.142702246
|
| 3 |
+
CC(C)(C)C(=O)N1CCC(Cc2ccc(-c3cccs3)cc2)(C(=O)N2CCCC2)CC1,0.008174184
|
| 4 |
+
CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O,1.491417728
|
| 5 |
+
Cc1cc(N2CCCC2c2cc(CCC(=O)O)cc(C)n2)ncn1,2.0
|
| 6 |
+
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,1.371880249
|
| 7 |
+
Nc1nc(=O)c2ncn(COCCO)c2[nH]1,1.850860573
|
| 8 |
+
O=C(Nc1cccc2c(=O)cc(-c3nnn[nH]3)oc12)c1ccc(OCCCCc2ccccc2)cc1,0.77224834
|
| 9 |
+
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCNC1,0.846275242
|
| 10 |
+
O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1,1.601853652
|
| 11 |
+
Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1,1.786412441
|
| 12 |
+
NC(=O)C1(Cc2ccc(-c3ccncc3)cc2)CCN(C(=O)Cc2cccc(F)c2)CC1,1.058463986
|
| 13 |
+
CCn1c(=O)oc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc21,0.180412633
|
| 14 |
+
OCC1CCCCN1Cc1ccc(Cl)c(Cl)c1,1.484982782
|
| 15 |
+
CN(c1ncc(F)cn1)[C@H]1CCCNC1,2.0
|
| 16 |
+
CC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1,-0.099086932
|
| 17 |
+
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1,-0.308918508
|
| 18 |
+
COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC.Cl,-0.823908741
|
| 19 |
+
CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1,1.241969612
|
| 20 |
+
C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1,0.231979027
|
| 21 |
+
Cc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)c1,-0.27572413
|
| 22 |
+
CN(Cc1ccccc1)C1(C(=O)N2CCNC(=O)CC2)Cc2ccccc2C1,0.912806393
|
| 23 |
+
OCC1CCCCN1Cc1ccc(-c2ccccc2)cc1,1.394924244
|
| 24 |
+
CC(=O)Nc1ncc(C(=O)O)s1,1.854123782
|
| 25 |
+
O=S(=O)(c1cccc2c(O)nccc12)N1CCCNCC1,1.990813743
|
| 26 |
+
Nc1ncc(-c2cccc(C(F)(F)F)c2)c(C2CCCCN2C(=O)c2ccccc2)n1,0.137354111
|
| 27 |
+
O=C1CN(c2ccc(Nc3nccc(C(F)(F)F)n3)cn2)CCN1,1.433497815
|
| 28 |
+
COc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl,0.452093249
|
| 29 |
+
Cc1oc2ccccc2c1CNc1nnc(-c2ccncc2)o1,-0.172630727
|
| 30 |
+
N#Cc1cc(F)c(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)cc1F,-0.251811973
|
| 31 |
+
O=C1NCCN(C(=O)c2ccc3nccn3c2)C1c1ccccc1C(F)(F)F,1.801527189
|
| 32 |
+
C=CCc1ccccc1OCC(O)CNC(C)C,1.496029699
|
| 33 |
+
CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccccc2Cl)C1,0.273695588
|
| 34 |
+
Cc1[nH]nc2c1C1(CCCCC1)CC(=O)N2,1.284633733
|
| 35 |
+
Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12,0.38219721
|
| 36 |
+
COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2,1.615139594
|
| 37 |
+
CN1[C@@H]2CC[C@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2,1.180842415
|
| 38 |
+
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,-0.943095149
|
| 39 |
+
O=C1NCCSc2c1sc1ccc(O)cc21,1.164679941
|
| 40 |
+
C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,-0.35853
|
| 41 |
+
COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCCN(Cc4cccc(F)c4)[C@H]23)cc1,0.594060901
|
| 42 |
+
CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,0.669595781
|
| 43 |
+
CC1(CNC(=O)c2cncc(C3CCNCC3)n2)CCCO1,1.960042456
|
| 44 |
+
Cc1nc(Nc2nccs2)cc(C2CN(c3ncccn3)C2)n1,0.374565061
|
| 45 |
+
Cc1ncsc1C(=O)N1CCCCC1c1nc(N)ncc1-c1cccc(C(F)(F)F)c1,0.86254877
|
| 46 |
+
Cc1ncc(CN2CCC(Nc3ccc4nnnn4n3)C(C)C2)s1,1.579154557
|
| 47 |
+
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(O)c5cccc(OC)c5nc34)cc1)CC2,-1.292429824
|
| 48 |
+
CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1,-0.504455662
|
| 49 |
+
Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1,0.640978057
|
| 50 |
+
CC(=O)Nc1ccc(O)cc1,1.916985305
|
| 51 |
+
C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1,0.901294817
|
| 52 |
+
O=C(Nc1cnccc1-c1ccc(Cl)cc1)c1ccnc(NC(=O)C2CC2)c1,0.847634344
|
| 53 |
+
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,1.844321821
|
| 54 |
+
COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1,1.754608223
|
| 55 |
+
C[C@@H]1CN(C(=O)CC(c2ccccc2)c2ccccc2)C[C@H](C)O1,0.718335579
|
| 56 |
+
COc1ccccc1-c1cc(NC(=O)c2cccc(N3CCNC3=O)c2)[nH]n1,-0.742321425
|
| 57 |
+
O=C(Nc1ccc2ccccc2n1)c1ccc(N2CCOC2=O)cc1,0.069298012
|
| 58 |
+
Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12,0.966376423
|
| 59 |
+
Cc1cccc(-c2nc(C34CCC(C(N)=O)(CC3)CC4)[nH]c2-c2ccc3c(c2)OCO3)n1,0.21031852
|
| 60 |
+
CC#CC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1,-0.029188389
|
| 61 |
+
CC1(C)CC[C@]2(NC(=O)C(C)(F)F)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,-0.055517328
|
| 62 |
+
O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-n2cnc(C3CC3)c2)ccn1,0.611935625
|
| 63 |
+
Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1,0.780605306
|
| 64 |
+
CC(O)(C#Cc1ccc2c(c1)N(c1nc(N)ncc1Cl)CC2)c1nccs1,0.275311355
|
| 65 |
+
C[C@@H]1Cc2ccccc2N1C(=O)Cn1nc(-c2cccc3ncccc23)oc1=O,0.360404055
|
| 66 |
+
CNC(=O)C1(Cc2ccc(-c3ccncc3)cc2)CCN(Cc2cccc(F)c2)C1,0.715167358
|
| 67 |
+
CCCc1cc(N2CCc3c(nc(C4CC4)n3C)C2)n2ncnc2n1,1.388207807
|
| 68 |
+
CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C(C)(C)O)cc2n1,1.092264361
|
| 69 |
+
COc1ccc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)cc1Cl,0.115943177
|
| 70 |
+
C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12,1.747124255
|
| 71 |
+
CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2cccc(F)c2)C1,0.531095547
|
| 72 |
+
COc1ccc(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)cc1,1.626076768
|
| 73 |
+
O=C(NC1CCNCC1)c1ccc2cn[nH]c2c1,1.70808081
|
| 74 |
+
NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,2.0
|
| 75 |
+
N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1,1.244598701
|
| 76 |
+
C#C[C@@](C)(CC)NC(=O)c1cc(F)cnc1NC1CC(F)(F)C1,0.850278553
|
| 77 |
+
[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC,1.236577565
|
| 78 |
+
Cc1cc(N2CCCC2)nc(C2CCCN(C)C2)n1,1.861522463
|
| 79 |
+
Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O,0.326540669
|
| 80 |
+
O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12,-0.295849483
|
| 81 |
+
c1ccc(Oc2cccc(CN(CCN3CCOCC3)Cc3cccnc3)c2)cc1,0.142389466
|
| 82 |
+
Cc1ncsc1C(=O)N1CCCCC1c1nc(N(C)C)ncc1-c1cccc(Cl)c1,0.021602716
|
| 83 |
+
Cc1ccc(C(=O)N2CCC(Cc3ccccc3-c3ccccc3)(C(=O)N(C)C)CC2)s1,-0.590066877
|
| 84 |
+
COCCc1ccc(OCC(O)CNC(C)C)cc1,2.0
|
| 85 |
+
O=C(Nc1cccc2ncccc12)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1,1.091666958
|
| 86 |
+
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,0.628286731
|
| 87 |
+
CC(C)(C=C(C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1,0.123198075
|
| 88 |
+
CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1,1.65850745
|
| 89 |
+
CCN1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1,1.071845201
|
| 90 |
+
CCOc1cc2nn(CCC(C)(C)O)cc2cc1NC(=O)c1cccc(C(F)F)n1,0.268343914
|
| 91 |
+
CCCc1nc2nc(C)c(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)c(O)n2n1,-0.137272472
|
| 92 |
+
COCCc1noc(CN2CC(c3ccccc3)(c3ccccc3)CCC2=O)n1,1.25166255
|
| 93 |
+
Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,-0.204119983
|
| 94 |
+
CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,0.440121603
|
| 95 |
+
C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,0.276231958
|
| 96 |
+
Cc1c(Cl)ccc2cc3n(c12)[C@@H](C)CNC3=O,0.696793085
|
| 97 |
+
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,1.855513099
|
| 98 |
+
COc1nn(C)cc1C(=O)Nc1cccc2cnccc12,1.58945809
|
| 99 |
+
O=C1CCCC[C@@H]2[C@H](C[C@@H](Cc3ccccc3F)N2C(=O)c2cccc3ncccc23)N1,1.348966512
|
| 100 |
+
CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1ccc(Br)cc1,0.944630702
|
| 101 |
+
CC(C)(C)OC(=O)N1CCCC1C(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1,1.842553077
|
| 102 |
+
Cc1ncc(CN2CC[C@@H](Nc3cncc(Cl)n3)[C@@H](C)C2)s1,1.264227348
|
| 103 |
+
O=C(CN1CCCC(c2cccc(Cc3cccc(F)c3)n2)C1)N1CCCC1,0.953856298
|
| 104 |
+
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(OCC3CC3)nc2O1,0.38219721
|
| 105 |
+
CC(=O)N1CCN(c2nc(C(F)(F)F)nc3sc(C)c(C)c23)CC1,0.624282096
|
| 106 |
+
CC(C)(Oc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1)C(=O)O,-1.403402904
|
| 107 |
+
COCC(=O)N1CCC(Cc2ccccc2-c2cccc(F)c2)(C(=O)NC(C)C)CC1,1.076967952
|
| 108 |
+
Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12,-0.68613278
|
| 109 |
+
O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,0.630427875
|
| 110 |
+
CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1,0.915558115
|
| 111 |
+
Cn1c(C2CC2)nc2c1CCN(c1ncnc3ccsc13)C2,1.192985379
|
| 112 |
+
N#Cc1ccc2[nH]c(O)c(-c3ccc(CN4CCOCC4)cn3)c2c1,1.072507236
|
| 113 |
+
O=C(Nc1cccnc1)c1ccnc(NC(=O)C2CC2)c1,1.615287063
|
| 114 |
+
C=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1C,1.74597993
|
| 115 |
+
Cc1cc(F)ccc1C1C(=O)NCCN1C(=O)c1ccc2nccn2c1,1.950724994
|
| 116 |
+
COc1ccc(CCCN2CCN(c3cnn(C)c3)C(=O)C2)cc1F,1.308414999
|
| 117 |
+
CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,-0.341988603
|
| 118 |
+
CC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1,0.455758203
|
| 119 |
+
Cc1c(F)cccc1NC(=O)CN1[C@H](Cc2ccccc2)C[C@]2(C)NC(=O)CCC[C@H]12,0.925312092
|
| 120 |
+
COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1,0.232233521
|
| 121 |
+
CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O,1.54052968
|
| 122 |
+
CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1,-0.434152181
|
| 123 |
+
CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NC3CCCCC3)cc21,0.426673888
|
| 124 |
+
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC,0.650307523
|
| 125 |
+
Cc1nccc(-c2cn(Cc3ccccc3)c3cnccc23)n1,1.207445854
|
| 126 |
+
Cc1noc(C(C)C)c1C(=O)N1CC(C)OC(c2ccccc2)C1,1.111934276
|
| 127 |
+
OC[C@H](Nc1cncc(-c2ccc3[nH]ncc3n2)c1)c1ccccc1,1.024690862
|
| 128 |
+
CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O,0.876910311
|
| 129 |
+
COc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2N)cc1,-0.18243463
|
| 130 |
+
Nc1c(F)ccc2cnc(-n3ccc4ccncc43)cc12,0.631443769
|
| 131 |
+
CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12,0.51851394
|
| 132 |
+
Cc1cc(Nc2cnccn2)cc(C2CCCN(CC(=O)N3CCCC3)C2)n1,1.632416797
|
| 133 |
+
COc1ccccc1C(=O)Nc1ccc2cc[nH]c2c1,0.571825249
|
| 134 |
+
Cc1nnc(CN(C)CC(C)Oc2ccc(Cl)c(Cl)c2)n1C,1.114444172
|
| 135 |
+
Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1,0.581038949
|
deployment/deployment_4/versions.json
CHANGED
|
@@ -1 +1 @@
|
|
| 1 |
-
{"concrete-python": "2.5
|
|
|
|
| 1 |
+
{"concrete-python": "2.5", "concrete-ml": "1.4.0", "python": "3.10.13"}
|
deployment/deployment_5/best_params_demo_5.json
CHANGED
|
@@ -1 +1 @@
|
|
| 1 |
-
{"C": 0.01, "dual": true, "epsilon": 0.
|
|
|
|
| 1 |
+
{"C": 0.01, "dual": true, "epsilon": 0.1, "loss": "squared_epsilon_insensitive", "max_iter": 40000, "tol": 1e-07}
|
deployment/deployment_5/client.zip
CHANGED
|
@@ -1,3 +1,3 @@
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
-
oid sha256:
|
| 3 |
-
size
|
|
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
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| 2 |
+
oid sha256:072c7b33b609b1b8ef2e36c56822c166c53f4bd243c36153675f6044ca9e4b5a
|
| 3 |
+
size 27346
|
deployment/deployment_5/regression_5.png
CHANGED
|
|
deployment/deployment_5/server.zip
CHANGED
|
@@ -1,3 +1,3 @@
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
-
oid sha256:
|
| 3 |
-
size
|
|
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
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| 2 |
+
oid sha256:a808c4861dec985a390a7e72fe65eb9b101e7a6fd00902bf02b9e230bfdda188
|
| 3 |
+
size 7200
|
deployment/deployment_5/test.csv
ADDED
|
@@ -0,0 +1,612 @@
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
| 1 |
+
SMILES,y
|
| 2 |
+
Cc1nn(C)c(C)c1C(=O)NCc1ccccc1,1.027920136
|
| 3 |
+
CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,2.199853869
|
| 4 |
+
COc1cc2c(cc1OC)CN(C(=O)C1CCCN(C(C)=O)C1)CC2,1.298044843
|
| 5 |
+
CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1,2.98227259
|
| 6 |
+
CN1CCN(Cc2noc(Cc3ccccc3)n2)c2ccccc21,3.300817574
|
| 7 |
+
COc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)ccc1OCC(N)=O,2.442962399
|
| 8 |
+
O=C(O)c1cnc(/C=C/c2csc(-c3ccsc3)n2)s1,1.772820272
|
| 9 |
+
Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O,1.027920136
|
| 10 |
+
N#CCCN(C(=O)c1sccc1C#N)C12CC3CC(CC(C3)C1)C2,3.203705577
|
| 11 |
+
O=C(NCCc1cnn[nH]1)C1Cc2ccccc2C1,1.027920136
|
| 12 |
+
Cc1sc2nc(CN3CCCC3)nc(N)c2c1C,3.440757997
|
| 13 |
+
Cc1occc1C(=O)NCC(=O)Nc1nc2cc(Cl)ccc2n1C,2.290499837
|
| 14 |
+
O=C(NCc1ccc(O)cc1)Nc1ccncc1F,1.027920136
|
| 15 |
+
Cc1cc(C)c2c(N(C)CCC(C)C)ncnc2n1,3.084600226
|
| 16 |
+
Cc1nn(C)c(C)c1CNc1ccc(N2CCN(C)CC2)nc1,1.027920136
|
| 17 |
+
O=C(N[C@@H](COc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1)c1cccn(Cc2ccc(F)c(F)c2)c1=O,2.583587381
|
| 18 |
+
CCOc1cccc(-c2cccc(N)n2)c1,2.745395707
|
| 19 |
+
Cc1cc(-c2nnc3ccc4ccccc4n23)n(C)n1,1.307816827
|
| 20 |
+
CC(=O)c1cc(Br)cc(F)c1OCc1ccccn1,2.499662344
|
| 21 |
+
Nc1nc(-c2ccccc2)nc2nc(C3CCCN(CC(=O)N4CCCC4)C3)ccc12,2.270546082
|
| 22 |
+
Clc1ccc2c(Oc3cccnc3)ncnc2c1,1.671839052
|
| 23 |
+
CCCc1cc(N2CCc3c(nc(C4CC4)n3C)C2)n2ncnc2n1,2.25299858
|
| 24 |
+
CCc1nnc(Sc2nc3cc(C)nn3c3ccccc23)[nH]1,2.142401982
|
| 25 |
+
Cc1oc(C)c(C(=O)NCC#Cc2ccccc2)c1C,3.121231127
|
| 26 |
+
Cc1nn(C)c2ncc(CNc3ccon3)cc12,1.152869054
|
| 27 |
+
Cc1cc(OCC(=O)N(C)C2CCCCCCC2)no1,3.345284314
|
| 28 |
+
CC(C)(C)c1csc(Cn2ccnc2-c2ccccn2)n1,3.417478502
|
| 29 |
+
COc1ccccc1C(=O)Nc1cccc(C#N)c1,1.908168566
|
| 30 |
+
CCOc1cc(-c2nnc(NC(=O)c3cccc(C(F)(F)F)c3)o2)cc(OCC)c1OCC,1.242429196
|
| 31 |
+
CCN1CCC(N(C)c2ncnc3c2cnn3C)CC1,1.567955163
|
| 32 |
+
CSc1nccc(N2Cc3cnn(Cc4ccc(F)cc4)c3C2)n1,3.412580487
|
| 33 |
+
COc1cc(NC(=O)c2ccc(F)cc2C)ncn1,1.690718691
|
| 34 |
+
COc1ccc(Cl)cc1NC(=O)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1,3.026313815
|
| 35 |
+
CCN1CCc2ncnc(N(C)Cc3ccc4c(c3)OCCO4)c2C1,2.65121112
|
| 36 |
+
CC(C)Cc1ccccc1CNCc1ccc2[nH]cnc2c1,2.883857249
|
| 37 |
+
CN1CCc2ncnc(N3CCCN(c4nccs4)CC3)c2C1,2.117619255
|
| 38 |
+
O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1,1.660476525
|
| 39 |
+
Cc1ccc(NC(=O)c2cc(F)cc(F)c2)nc1,2.454623847
|
| 40 |
+
COc1ccc(-c2cccc(C3CCCN(CC(=O)Nc4ccccn4)C3)n2)cc1,3.345796839
|
| 41 |
+
O=C(Nc1nc2ccccc2[nH]1)C1CCCCC1,2.277306592
|
| 42 |
+
COCCOc1ccc2c(c1)ncn2-c1ccc2cccc(N3CCC(N)CC3)c2n1,2.410868299
|
| 43 |
+
CN(C)Cc1csc(-c2nccn2-c2ccc3c(c2)n(C)c(=O)n3C)c1,1.582188404
|
| 44 |
+
CC(=O)c1ccc2c(c1)CCN(CC1CCC3(CC1)OCCO3)CC2,2.359412361
|
| 45 |
+
COCc1ncc(CN2CCC(Oc3cccc(C)c3)CC2)cn1,2.116352006
|
| 46 |
+
CNC(=O)c1cc(C2CCN(C)CC2)ncn1,1.027920136
|
| 47 |
+
CCCn1nccc1NC(=O)c1c(C)noc1C,1.027920136
|
| 48 |
+
CN(C)[C@@H]1CN(C(=O)COc2ccccc2)C[C@H]1O,1.245315216
|
| 49 |
+
CCn1nccc1CNc1ncccn1,1.027920136
|
| 50 |
+
CC(=O)N1CCN(Cc2nc(O)cc(C(F)(F)F)n2)C(C)(C)C1,1.027920136
|
| 51 |
+
CSc1ccc(CN(CCO)C(=O)CCc2cccc(F)c2)cc1,3.400589963
|
| 52 |
+
CCN(CCOC)C(=O)Nc1ccc2occc(=O)c2c1,1.514640711
|
| 53 |
+
CC(=O)N1CCC(CCNc2ccc3ccc(F)cc3n2)CC1,2.421768401
|
| 54 |
+
CC(C)c1nccn1Cc1nc2ccccc2[nH]1,2.377286212
|
| 55 |
+
COc1ccc(S(=O)(=O)CCC(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)cc1,2.037928236
|
| 56 |
+
Cc1cccc(OCCCNc2cc(Cn3c(C)nc4ccccc43)nc(N)n2)c1,3.311419856
|
| 57 |
+
COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O,1.312748421
|
| 58 |
+
Cc1nc(CN2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)co1,2.311897896
|
| 59 |
+
O=C(Cc1cccs1)NCc1ccccc1F,2.122713802
|
| 60 |
+
CCc1ccccc1NC(=O)CCn1ccnc1-c1ccc2c(c1)OCO2,2.949836759
|
| 61 |
+
Cc1nccc(-c2cccc(NCc3cc(C)on3)c2)n1,2.543854567
|
| 62 |
+
O=C(Nc1nnc(SCc2ccc(F)cc2)s1)C1CCC1,3.217774167
|
| 63 |
+
CCc1cc(NCc2cccc(OCCOC)c2)ncn1,2.169906505
|
| 64 |
+
CCC(C)(C)c1ccc(Oc2ccc(NC3=NN(c4ccccc4)C(=O)C3)cc2)cc1,1.23299611
|
| 65 |
+
CSc1ccc(NC(=O)Cn2nc(C3CC3)ccc2=O)cc1,2.78597368
|
| 66 |
+
Cc1ccc(-c2nnc(SCCn3cccn3)[nH]2)cc1,2.480632049
|
| 67 |
+
O=C1CN(C(=O)c2cccc(Oc3cccc(C(F)(F)F)c3)c2)CCN1,1.820017453
|
| 68 |
+
Cc1nn(-c2ccc(C(=O)O)cc2C#Cc2ccccc2)c(C)c1C,2.774355626
|
| 69 |
+
CCNC(=O)c1cc(C2CC2)nc2c1c(C)nn2-c1ccccn1,1.849259672
|
| 70 |
+
Cc1nn(C)cc1CNc1nc(-c2cnccn2)nc2sc3c(c12)CCCC3,3.382335889
|
| 71 |
+
Cc1nnc(CN(C)CC(C)Oc2ccc(Cl)c(Cl)c2)n1C,3.158486128
|
| 72 |
+
COc1ccc(Cc2cccc(C3CCN(C(=O)C4CCCC4)CC3)n2)cc1,2.945827395
|
| 73 |
+
Cc1ccc(-c2nc(NCc3ccco3)ncc2-c2cc(C)no2)cn1,2.691941269
|
| 74 |
+
c1ccc(OCc2cc(CC3(NCc4cnc5ccccc5c4)COC3)no2)cc1,3.102772502
|
| 75 |
+
O=C(O)CCn1c2ccccc2c2ccccc21,1.056218581
|
| 76 |
+
O=C(CN1CCCC(c2cncc(-c3cccc(Cl)c3)n2)C1)N1CCCC1,3.034963171
|
| 77 |
+
Cc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](O)[C@@H]1O,1.247703282
|
| 78 |
+
N#Cc1ccc2ncnc(N[C@H]3CC[C@H](N4CCOCC4)CC3)c2c1,1.692291584
|
| 79 |
+
Cc1ccc(NC(=O)c2ccn(C(C)C)n2)cc1N1C(=O)CCC1=O,1.283255987
|
| 80 |
+
C[C@@H]1CN(C(=O)CC(c2ccccc2)c2ccccc2)C[C@H](C)O1,3.278679765
|
| 81 |
+
c1ccc(-c2noc(C3CCNCC3)n2)nc1,1.027920136
|
| 82 |
+
CNC(=O)c1sc2ncccc2c1[C@H]1CC[C@H](CNC(=O)CCc2ccccc2)CC1,3.164344229
|
| 83 |
+
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc4ncccc34)C2)cc1,2.786234503
|
| 84 |
+
CCC1(CC)NC(=O)N(CC(=O)N2CCOCC3(CCCC3)C2)C1=O,2.336153418
|
| 85 |
+
NC(=O)C1CCN(C(=O)CCc2ccc(Cl)cc2)CC1,2.131159751
|
| 86 |
+
O=C(Nc1ccc2c(c1)N(CC(F)F)C(=O)CS2)C1CC=CC1,2.591758923
|
| 87 |
+
COCCN(Cc1cccs1)Cc1cccc(C)c1O,3.322859097
|
| 88 |
+
CC1(CNC(=O)c2cncc(C3CCNCC3)n2)CCCO1,1.32842038
|
| 89 |
+
Cc1cc(CO)nc(N2CCCCC2)n1,2.053754341
|
| 90 |
+
COC(=O)CCCNC(=O)CN1CCC(C(=O)c2ccc(C)cc2C)CC1,3.280152289
|
| 91 |
+
COc1ccc(CC(=O)Nc2ccc(F)nc2)cc1,1.883434294
|
| 92 |
+
CNc1nc(C2CCNCC2)nc2c1CN(C)CC2,1.464370301
|
| 93 |
+
CC(C)(C)OC(=O)NCc1ccc(C(=N)NC(=O)OCc2ccccc2)cc1,3.115318554
|
| 94 |
+
O=c1n(CCc2ccncc2)nnn1-c1ccccc1,1.814254257
|
| 95 |
+
CCn1cc(NC(=O)c2ccccc2C)cn1,1.027920136
|
| 96 |
+
CC(C)N(C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1,2.921467453
|
| 97 |
+
O=C(CC1CCNCC1)NCCc1ccccc1F,1.341157437
|
| 98 |
+
CN(CCOCCOc1ccccc1-c1ccccc1)Cc1ccccc1.O=C(O)C(=O)O,3.182121219
|
| 99 |
+
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O,1.539841088
|
| 100 |
+
Cc1nn(CCNS(=O)(=O)N2CCOCC2)c(C)c1C,2.422458514
|
| 101 |
+
CN(CC(N)=O)Cc1cc2c(cc1Br)OCO2,2.511115652
|
| 102 |
+
Cc1noc(-c2ccc(NC(=O)Cc3ccccc3)cc2)n1,1.757008635
|
| 103 |
+
c1ccc(CN2CCn3nccc3C2)cc1,1.490843033
|
| 104 |
+
N#Cc1nc(-c2ccccc2)oc1NCc1ccccc1,3.393340533
|
| 105 |
+
COc1ccc(Cl)cc1-c1cccc(C(=O)NCCN2CCCC2=O)c1,2.942241269
|
| 106 |
+
O=C(NCCc1ccc(F)cc1)n1ccnc1,1.980276141
|
| 107 |
+
COc1ccc(C)cc1-n1ccc(C(=O)Nc2c3c(nn2C)CCC3)n1,2.406255667
|
| 108 |
+
Cc1cc(C(=O)Nc2ccc(C)c(C)c2)n(-c2ccccc2)n1,3.312518816
|
| 109 |
+
Cn1ncc2c(Oc3cccc(C(C)(C)C)c3)ncnc21,2.667123137
|
| 110 |
+
COc1ccc(Br)c(-c2nnc(N)o2)c1,1.772439068
|
| 111 |
+
Cc1cccn(Cc2cccc(F)c2)c1=O,1.857248042
|
| 112 |
+
Cn1cnnc1CNc1ccccc1C#N,1.027920136
|
| 113 |
+
CC(C)C[C@@H](CO)n1cc(-c2ccccc2Cn2cccn2)nn1,2.709698107
|
| 114 |
+
COc1ccc(OC)c(C(=O)/C=C/c2ccccc2)c1,3.293024491
|
| 115 |
+
COC[C@@H](O)Cn1c(C)nc2ccccc21,1.027920136
|
| 116 |
+
Cc1ccc2c(C(=O)N(C)C)cc(-c3cnc(C(C)C)nc3)nc2c1C,2.921989596
|
| 117 |
+
O=C(CSc1nnc(-c2cccs2)[nH]1)N1CCCCCC1,2.567835354
|
| 118 |
+
CC(C)c1nc(CCn2ccnc2-c2ccoc2)cs1,3.333990256
|
| 119 |
+
COc1ccc2nc(C)nc(NCc3ncc(C)o3)c2c1,2.471197799
|
| 120 |
+
CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1,1.027920136
|
| 121 |
+
C#Cc1cccc(N(CCC(=O)NC(N)=O)Cc2cccs2)c1,3.030717892
|
| 122 |
+
Cc1cccc(NC(=O)c2noc3c2CCCC3)n1,3.029332228
|
| 123 |
+
O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1,2.390097489
|
| 124 |
+
CC(C)N(C)S(=O)(=O)N1CCC(CNC(=O)CCCn2cccn2)CC1,2.455434186
|
| 125 |
+
CN(C(=O)[C@@H](N)Cc1ccccc1)c1ccccc1,2.593793186
|
| 126 |
+
Cc1ncc(CN2CCC(Nc3ccc4nnnn4n3)C(C)C2)s1,2.088001348
|
| 127 |
+
CN(CCN1CCOC1=O)C(=O)c1cc2cc(Br)ccc2o1,2.031275125
|
| 128 |
+
CCOCC(=O)N1CCC2(CCc3ccccc3O2)CC1,2.912676313
|
| 129 |
+
c1ccc(-c2n[nH]c(C3CCN(c4ccccn4)CC3)n2)cc1,2.64325325
|
| 130 |
+
Cc1ccc(-c2cn(CC3CCN(Cc4c[nH]c(C)n4)CC3)nn2)cc1,1.510451171
|
| 131 |
+
CCOC(=S)SCC(=O)Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1,3.144022817
|
| 132 |
+
NC(=O)c1csc(CN2CCc3cc(F)ccc3C2)c1,2.400698554
|
| 133 |
+
COc1ccc2c(c1)C(=O)N(c1ccc(C)cc1)C(=O)C2,2.566113271
|
| 134 |
+
Cc1nc(Cn2nnnc2C(C)(C)C)nc2ccccc12,2.859732568
|
| 135 |
+
O=C(Nc1nccs1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccccc1,2.697221494
|
| 136 |
+
CSc1cnc(N2CCCN(c3ncc(SC)cn3)CC2)nc1,3.267068424
|
| 137 |
+
CCN(CC)Cc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1,2.71229522
|
| 138 |
+
CC(=O)N1CCN([C@H]2CCN(C(=O)c3cc4cc(C)ccc4o3)CC[C@@H]2O)CC1,2.18355738
|
| 139 |
+
COc1ccc(CN[C@@H]2CCC[C@H]2Cc2cc(C)no2)cc1OC,3.04908306
|
| 140 |
+
Cc1cccnc1NC(=O)CCc1ccc(F)cc1,2.882886394
|
| 141 |
+
CCn1ncc(-c2cc(C(F)F)nc(NCCCOC)n2)c1C,2.614855049
|
| 142 |
+
c1ccc(-c2nsc(N3CCCN(c4nccs4)CC3)n2)cc1,3.16770153
|
| 143 |
+
COc1cccc(NC(=O)CNc2cccc(-c3ccnc(C)n3)c2)c1,2.398681151
|
| 144 |
+
C#CCN1CCC(c2nc(Cc3noc(C)n3)no2)CC1,1.10710817
|
| 145 |
+
COC(C)(C)CCNC(=O)CC1CC(C)(C)NC(C)(C)C1,1.613471827
|
| 146 |
+
Cc1nc(NCc2ccc(F)c(Cl)c2)n(C)n1,1.551913324
|
| 147 |
+
Cc1nc(Cl)cc(Nc2cnn(C(C)(C)C)c2)n1,1.329967073
|
| 148 |
+
Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)OC1CCCCC1,2.812344392
|
| 149 |
+
Cc1cnc(-c2nc(NCc3cccnc3)ncc2-c2cc(C)no2)cn1,2.417443459
|
| 150 |
+
Cc1nc([C@H]2CC[C@H](CNC(=O)CN3CCC(c4ccccc4)CC3)CC2)ccc1C(N)=O,2.590620063
|
| 151 |
+
Cc1ccc(C(=O)NCCc2ccc(F)cc2)o1,2.146078399
|
| 152 |
+
C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,3.2433
|
| 153 |
+
O=c1[nH]c2ccccc2n1C1CCN(Cc2nc(-c3cccs3)no2)CC1,2.368668004
|
| 154 |
+
CC(C)CCN1CCn2c1nc1c2c(=O)n(C)c(=O)n1C,1.998734361
|
| 155 |
+
CCOC(=O)c1cccnc1-c1cccc2ccnn12,1.903442708
|
| 156 |
+
CC(C)c1nnc(NCc2ccn(C)c2)o1,1.799926107
|
| 157 |
+
Cc1ccnc(-n2nccc2NC(=O)N2CCCN(C)CC2)c1,2.229090267
|
| 158 |
+
O=C(NCC1CCC2(CC1)OCCO2)c1[nH]nc2c1CCCC2,3.104764944
|
| 159 |
+
CNC(=O)c1cccc(Oc2ncnc3c2CN(C)CC3)c1,1.027920136
|
| 160 |
+
C#CCNC(=O)N(Cc1ccccc1F)C1CCOCC1,1.549799964
|
| 161 |
+
Cn1cnnc1CCn1ccnc1-c1cc2ccccc2s1,1.403240665
|
| 162 |
+
Cc1ccc(-c2ccnc(N3C[C@@H](C)NC[C@@H]3C)n2)c(C)n1,1.895974732
|
| 163 |
+
Fc1ccc(-n2nc(C3CCOCC3)nc2-c2cn[nH]c2)c(F)c1,1.79698346
|
| 164 |
+
NC(=O)COc1ccccc1-c1ccccc1,1.878757262
|
| 165 |
+
O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1Cl,3.218672284
|
| 166 |
+
Cc1nc2cc(-c3nccn3C)nn2c(NCCCN(C)C)c1C,2.778638834
|
| 167 |
+
NCc1cccnc1OCc1ccccc1,2.873106018
|
| 168 |
+
Cc1ccc(C)c(-n2c(S)nnc2-c2ccc(O)cc2)c1,2.214541855
|
| 169 |
+
CC(C)C(=O)Nc1ccc2cnn(C(C)C)c2c1,1.746696459
|
| 170 |
+
CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12,2.26011911
|
| 171 |
+
N#CCCN(c1ncnc2sccc12)C1CC1,2.364156856
|
| 172 |
+
Cc1nc(CNC(=O)c2ccc(F)c(C)c2)no1,1.027920136
|
| 173 |
+
COc1ccc(-c2ccc(Cn3nc(C)cc3C)cn2)cc1,2.406013599
|
| 174 |
+
c1ccc(-c2n[nH]c(C3CCN(c4cnc5ccccc5n4)CC3)n2)cc1,2.056577102
|
| 175 |
+
CNCc1cc(NC)nc(C2CCCN2C(=O)C(C)(C)c2ccc(C)cc2)n1,2.184384762
|
| 176 |
+
COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2,2.2125152
|
| 177 |
+
COc1cccc(C)c1C(=O)N(C)Cc1ncc[nH]1,2.628094532
|
| 178 |
+
Cc1ccnc(-n2nccc2NC(=O)NC2(C)CCC2)c1,2.969096132
|
| 179 |
+
CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NC3CCCCC3)cc21,2.048927103
|
| 180 |
+
O=C(NCC(=O)N1CCN(C2CC2)CC1)c1ccccc1,1.027920136
|
| 181 |
+
Cc1nc(-c2cccc(-c3ccc(C(=O)NC[C@@H]4CCCN4)cc3)c2)no1,1.479258507
|
| 182 |
+
Nc1cnc(Cc2ccc(F)cc2)nc1,1.188619167
|
| 183 |
+
Cc1cccc(NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)c1C,2.756593513
|
| 184 |
+
O=C(O)c1ccccc1COc1cccc2cccnc12,1.093211492
|
| 185 |
+
Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,2.320665467
|
| 186 |
+
c1cnc(N2CC(c3nc4ccccc4[nH]3)C2)nc1,1.525446506
|
| 187 |
+
O=C1Nc2ccccc2O[C@H]2C[C@@H]1N(Cc1cccnc1)C2,2.448468243
|
| 188 |
+
Cc1csc(CN(C)c2ccnc(N(C)C)n2)n1,2.737356467
|
| 189 |
+
O=C(c1ccc(-c2ccncc2)cc1)N1CCC(F)(F)CC1,1.635664665
|
| 190 |
+
N#Cc1ccccc1N1CCC(N)CC1,3.345034986
|
| 191 |
+
c1cnc(NCc2cccc(-c3cccnc3)c2)nc1,2.169342269
|
| 192 |
+
CNC(=O)C1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1,1.05095946
|
| 193 |
+
CN(CCSc1ccc2nnnn2n1)Cc1ccccc1,1.027920136
|
| 194 |
+
FC(F)(F)COc1ccc(CN2CCc3c(cnn3-c3ccccc3)C2)nn1,1.899004751
|
| 195 |
+
CCNc1ccnc(-c2cccc(C(=O)NCCCc3cnn(C)c3)c2)n1,2.80180283
|
| 196 |
+
O=C(c1ccc(F)cc1)N1CCN(CC(=O)N2CCCC2=O)CC1,1.14928071
|
| 197 |
+
Cc1cc(F)ccc1CC(=O)N[C@@H]1CCOC[C@H]1OCCO,1.027920136
|
| 198 |
+
Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1,1.027920136
|
| 199 |
+
NC(=O)c1ccc(Oc2ccc(C(=O)N3CCCCCC3)cc2)cc1,1.915410389
|
| 200 |
+
COc1ccc(CCC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1,2.938167844
|
| 201 |
+
O=c1n(CCn2ccnc2)nnn1-c1cccs1,1.745168514
|
| 202 |
+
Cn1ccnc1C1CCN(C(=O)COCc2nc3cc(F)ccc3[nH]2)CC1,1.788860992
|
| 203 |
+
Cc1cccc(N2CCN(C(=O)c3cncnc3C(C)C)CC2)c1,3.174717296
|
| 204 |
+
COCCc1noc(CN(C)C(=O)c2ccc3c(c2)CCC3)n1,2.419673283
|
| 205 |
+
Cc1cccc(N2CCN(CCCCNC(=O)c3c(F)cccc3F)CC2)c1,2.707985538
|
| 206 |
+
O=C(Nc1ccn(Cc2ccccn2)n1)c1c(F)cccc1I,2.120439016
|
| 207 |
+
CN(CCCC1CCCC1)Cc1cc(=O)[nH]c(=O)[nH]1,2.217210121
|
| 208 |
+
CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@H]1O,3.303912592
|
| 209 |
+
O=c1[nH]c2ccccc2n1C1CCN(Cc2coc(-c3cccs3)n2)CC1,2.677144128
|
| 210 |
+
Cc1c(C(=O)NCC2CCSCC2)nnn1-c1cccc2cnccc12,3.247574367
|
| 211 |
+
Nc1ccc2c(c1)ncn2CCc1ccccc1,1.449046204
|
| 212 |
+
CCCNC(=O)C1(NCc2csnn2)CCCCC1,2.180630442
|
| 213 |
+
NC(=O)c1cccc(Cn2cnc3c(oc4ccccc43)c2=O)c1,1.278639298
|
| 214 |
+
CC(C)(C)c1csc(CCNC(=O)N2CCSCC2)n1,2.980318405
|
| 215 |
+
Nc1nnc(SCCSC2CCCCC2)n1C1CC1,2.76529593
|
| 216 |
+
CCN(C/C=C\c1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1,2.771252261
|
| 217 |
+
O=C(NCc1ccc(F)cc1)c1ccccn1,1.3250228
|
| 218 |
+
COc1cc(-c2ccc(Cn3nc(C)cc3C)cn2)cc(OC)c1OC,2.537741041
|
| 219 |
+
N#Cc1cccc(CN2CCC=C(CNC(=O)c3cccs3)C2)c1,2.645033982
|
| 220 |
+
Nc1ccccc1-c1nc(C2CC2)no1,2.877153568
|
| 221 |
+
CN1CCc2nc(NC(=O)c3cncn3-c3ccccc3)sc2C1,1.803368336
|
| 222 |
+
Cc1ccc(C(=O)O)cc1NS(=O)(=O)c1csc(C(=O)Nc2ccccc2)c1,1.027920136
|
| 223 |
+
Cc1ccc2[nH]c(CNC(=O)c3cc(C(F)F)nn3C)nc2c1C,2.269449897
|
| 224 |
+
CC(=O)c1ccc(OCCCCN2CCCC2)cc1,2.656148052
|
| 225 |
+
COc1ccccc1C(=O)Nc1cccc(-c2ccnc(C)n2)c1,2.221990307
|
| 226 |
+
Cc1sc2ncn(Cc3c(F)cccc3Cl)c(=O)c2c1C,2.879027029
|
| 227 |
+
Cc1cncc(C2CCN(Cc3cnccn3)CC2)n1,1.782415288
|
| 228 |
+
Cn1ncnc1COc1nn2c(-c3c(F)cccc3F)nnc2cc1C1CCC1,1.610351364
|
| 229 |
+
Cc1cc(Nc2cnccn2)cc(C2CCCN(CC(=O)N3CCCC3)C2)n1,1.994000227
|
| 230 |
+
N#Cc1ccccc1NC(=O)CCc1ccccc1,2.658640906
|
| 231 |
+
Cn1cc(NC(=O)c2ccc(OCC3CCOCC3)nc2)cn1,1.614781248
|
| 232 |
+
Cc1cc(CN(C)Cc2cscn2)no1,1.397000918
|
| 233 |
+
Cn1cc(-c2nc(C(=O)Nc3ccc4c(c3)OCCCO4)cs2)cn1,2.354891768
|
| 234 |
+
CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1,2.376374361
|
| 235 |
+
N#Cc1ccccc1OCc1csc(-c2ncccn2)n1,2.07612685
|
| 236 |
+
Cc1cc(N2CCC(C(=O)NC3CCCCC3)CC2)nc(-c2ccncc2)n1,2.285721545
|
| 237 |
+
Cc1cc(NC(=O)c2cc(F)cc(F)c2)sn1,1.888404168
|
| 238 |
+
Cc1ccsc1CN(C)C(=O)[C@@H]1CCCN1C(=O)NC(C)C,2.550428939
|
| 239 |
+
Cc1ccccc1C(=O)N1CCC[C@@H]1Cn1nnn(-c2cccs2)c1=O,2.967809036
|
| 240 |
+
COc1ccccc1CNC(=O)C(C)N1CCCN(c2ccccc2C#N)CC1,3.604436451
|
| 241 |
+
CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O,1.027920136
|
| 242 |
+
O=C(CCC1CCOCC1)Nc1ccc(C(=O)O)cc1,1.027920136
|
| 243 |
+
COc1cc2nc(-c3ccc(N4CCN(C)CC4)cc3)nc(NCCN3CCOCC3)c2cc1OC,1.958776856
|
| 244 |
+
O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1,2.781178565
|
| 245 |
+
Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O,1.637629802
|
| 246 |
+
O=C(Nc1ccccn1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O,2.89828573
|
| 247 |
+
O=C1CN(c2ccc(Nc3nccc(C(F)(F)F)n3)cn2)CCN1,1.387407625
|
| 248 |
+
COc1ccc(OCC(=O)Nc2cccc(Cl)c2N2CCN(C(C)=O)CC2)cc1,3.525185185
|
| 249 |
+
Cc1cccc(C)c1OCC(=O)N(C)[C@@H]1CCC[C@@H](O)[C@@H]1O,2.189970103
|
| 250 |
+
Oc1cccc(CN2CCN(c3ncc(Br)cn3)CC2)c1,2.480900497
|
| 251 |
+
CC(C)C[C@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@@H](O)C(=O)NO,2.776868188
|
| 252 |
+
O=C(Nc1c(F)cccc1Oc1ccccc1)c1cnccn1,3.035037696
|
| 253 |
+
CCc1cc(NS(C)(=O)=O)n(C)n1,1.027920136
|
| 254 |
+
O[C@@H]1C[C@@H](c2nc(-c3cccnc3)no2)N(CCCc2ccccc2)C1,3.279585506
|
| 255 |
+
Cc1nc2ccccn2c1CC(=O)NCCCSc1ccccc1,3.101632301
|
| 256 |
+
Cc1ccc(CNC(=O)CN2CCC(n3nnc4cc(C)ccc43)CC2)cc1,3.179797018
|
| 257 |
+
COCC(=O)N1CC[C@H](c2nnc(-c3ccc(C)cc3)o2)C1,1.027920136
|
| 258 |
+
O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccccc1,1.23299611
|
| 259 |
+
CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1,1.17350677
|
| 260 |
+
CC1CCN(CCNC(=O)c2ccncc2)CC1,2.690079071
|
| 261 |
+
O=C(C1CCCCC1)N1CCC[C@H]1Cn1nnc(-c2cccs2)n1,3.709121835
|
| 262 |
+
CC(=O)N1CCN(C(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)CC1,1.027920136
|
| 263 |
+
CC(=O)N1c2ccc(S(=O)(=O)Nc3cccc(-c4cnco4)c3)cc2CC1C,2.438528109
|
| 264 |
+
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1,2.322653372
|
| 265 |
+
Cc1cccc(NC(=O)c2cccnc2N2CCCCC2)n1,3.221679168
|
| 266 |
+
CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O,2.165499544
|
| 267 |
+
Cc1ccc(OCC(=O)Nc2ccncc2)c(C)c1,2.705552413
|
| 268 |
+
O=c1[nH]c2ccccc2n1C1CCN(CCc2ccncc2)CC1,2.504750787
|
| 269 |
+
CN(CCN(C)C1CCCC1)C(=O)c1ccc(-c2nc[nH]n2)cc1,1.293030906
|
| 270 |
+
O=C1NCCN(C(=O)c2ccc3nccn3c2)C1c1ccccc1C(F)(F)F,1.573811169
|
| 271 |
+
CC(C)(CNc1cnn(CCO)c1)c1ccccc1,2.510217826
|
| 272 |
+
CCC(=O)N1CCCC(C(=O)N2CCc3c(Cl)cc(Cl)cc3C2C)C1,3.17909284
|
| 273 |
+
Cn1cnnc1-c1cccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1,1.254523909
|
| 274 |
+
O=C(c1ccc(Cl)cc1)N1CCC(c2nnc3n2CCCC3)CC1,1.027920136
|
| 275 |
+
O=C(Nc1nc2c(s1)COc1ccccc1-2)c1cnc(Cl)c(Cl)c1,2.445191505
|
| 276 |
+
CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,1.249442961
|
| 277 |
+
Clc1ccccc1CNCc1ccc2c(c1)OCCO2,3.337312075
|
| 278 |
+
Cc1ccc(Cl)c(OC[C@@]2(O)CN(C3CCCC3)CC[C@@H]2O)c1,3.352061478
|
| 279 |
+
CC(O)(C#Cc1ccc2c(c1)N(c1nc(N)ncc1Cl)CC2)c1nccs1,2.514890272
|
| 280 |
+
Cn1nc(C2CC2)c2[nH]c(-c3cccc(CN4CCOCC4)c3)nc21,2.38811364
|
| 281 |
+
C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,2.027019174
|
| 282 |
+
CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C(C)(C)O)cc2n1,1.629093448
|
| 283 |
+
CCOC(=O)c1ccc(NC(=O)Cn2cnc3ccccc32)cc1,2.716877733
|
| 284 |
+
CCCCN1CCN(C(=O)c2cccc(-c3ccc(CO)cc3)c2)CC1,2.430244417
|
| 285 |
+
Cc1cccc(C(=O)NCC#Cc2ccccc2)n1,2.745873128
|
| 286 |
+
CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O,2.484587375
|
| 287 |
+
O=C1NC2(CCCCC2)C(=O)N1Cc1csc(-c2ccccc2)n1,2.935432694
|
| 288 |
+
CCC(CC)N1CC[C@H](O)[C@@](O)(COc2cc(C)ccc2Cl)C1,3.667870235
|
| 289 |
+
N#Cc1cc(F)ccc1Cn1ccnc1-c1ccccn1,2.617562252
|
| 290 |
+
Cc1ccc(NC(=O)c2cccc3cccnc23)cc1,2.379945155
|
| 291 |
+
CN1CCCn2c1cc(OCc1cc(F)c(Oc3ccc(C(F)(F)F)nc3)c(F)c1)nc2=O,2.100267129
|
| 292 |
+
Cc1c[nH]c(C(=O)NCC2(N3CCCCC3)CCCC2)n1,2.281137949
|
| 293 |
+
Cc1nnc2ncc(-c3cccc4ccnn34)cn12,1.598910824
|
| 294 |
+
CCOCCC(=O)N1CCC2(CCCN(C)CC2)CC1,1.485210191
|
| 295 |
+
CCc1ccc(NC(=O)C2CCN(c3ccc4nncn4n3)CC2)cc1,1.539414867
|
| 296 |
+
O=c1n(Cc2ccncc2)nc2n1-c1cc(Cl)ccc1C1=NCCN12,2.156040056
|
| 297 |
+
Cc1ccc2oc([C@H]3CCN(Cc4cccs4)C3)nc2c1,3.301915487
|
| 298 |
+
COc1ccc2nc3c(cc2c1)CNCCO3,1.9159114
|
| 299 |
+
C[C@@H](NC(=O)N1CCC2(CCN(C)CC2)C1)c1ccc(F)cc1,1.027920136
|
| 300 |
+
Cc1ccc2nc(C)c(C(=O)N3CCC(C(=O)Nc4ccncc4)CC3)cc2c1,1.844868424
|
| 301 |
+
O=C(CCCCCCC(=O)Nc1ccccc1)NO,1.437417582
|
| 302 |
+
CC(C)c1ccc2c(c1)[C@H](NC(=O)Cn1ccnn1)CCC2,2.473101408
|
| 303 |
+
COCC1(c2nc(-c3ccncc3)nn2Cc2cccc(Cl)c2)CC1,3.153666112
|
| 304 |
+
CSCC[C@@H](CO)n1ccnc1-c1oc2ccccc2c1C,3.301043893
|
| 305 |
+
CCc1noc(-c2ccc(C)c(N)c2)n1,2.292397859
|
| 306 |
+
CN(C)c1cccc(C2CCN(c3ncccn3)CC2)n1,3.351413426
|
| 307 |
+
CC(C)CN1CC[C@H](c2nc3ccc(C#N)cc3[nH]2)C1,1.882735088
|
| 308 |
+
CN1CCC(CNC(=O)c2ncoc2-c2ccc(F)cc2)CC1,1.699941736
|
| 309 |
+
CN(C)c1cncc(-c2ccc(S(=O)(=O)N(C)C)cc2)n1,3.385993749
|
| 310 |
+
Cc1cc(Nc2ccccn2)cc(C2CCCN(CC(=O)Nc3ncc(C)s3)C2)n1,2.980412007
|
| 311 |
+
Cc1ccc(-n2cc[nH]c(=O)c2=O)cc1,1.027920136
|
| 312 |
+
Cc1ccc(C(=O)NC[C@H]2Cn3ccnc3CO2)cc1,1.027920136
|
| 313 |
+
CC1(c2nnc(-c3cc(-c4ccccc4)n[nH]3)o2)CCOCC1,2.252770531
|
| 314 |
+
COc1ccc(Cc2nnn[nH]2)cc1F,1.027920136
|
| 315 |
+
N#Cc1cccc(NCc2ccc(-c3cccnc3)o2)c1,2.619600407
|
| 316 |
+
Cc1c(Cl)cccc1NC(=O)C(C)N1CCCN(c2nccs2)CC1,3.642941685
|
| 317 |
+
CC(=O)N1CCc2c(sc(NC(=O)C(C)C)c2-c2nc3ccccc3s2)C1,2.357718578
|
| 318 |
+
Cc1cccc(C)c1OCC(=O)N(C)[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O,2.017751002
|
| 319 |
+
CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C(C)(C)C1,2.820328904
|
| 320 |
+
O=C(Nn1cnc2ccccc21)c1c2c(nc3ccccc13)CCC2,1.027920136
|
| 321 |
+
COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1,3.159346381
|
| 322 |
+
CC(C)c1csc(NC(=O)C2CCN(c3ncccn3)CC2)n1,2.427534794
|
| 323 |
+
O=C(NCc1cccc(F)c1)c1[nH]nnc1-c1ccccc1,1.241397042
|
| 324 |
+
CC(=O)NCc1ncc(-c2ccccc2C(=O)O)cn1,1.027920136
|
| 325 |
+
Cc1nc(Cc2ccccc2)sc1C(=O)Nc1cccc(-c2ccn[nH]2)c1,2.608807271
|
| 326 |
+
O=c1cc2c(n[nH]1)-c1cnc(N3CCCC3)nc1CC2,2.012630569
|
| 327 |
+
CC(C)(C)CCCNC(=O)N1CCN(Cc2ccon2)CC1,2.794642079
|
| 328 |
+
COCC(=O)Nc1ccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)cc1,1.94899457
|
| 329 |
+
Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1,1.6658623
|
| 330 |
+
COc1ccc2nc(NCc3cnn(C)c3)ccc2c1,1.947551348
|
| 331 |
+
O=C(CSC1CCCC1)N1CCC(Cn2cccn2)CC1,2.873401407
|
| 332 |
+
CC(C)CNc1nnc(SCc2ccncc2)s1,2.800070653
|
| 333 |
+
Cc1cc(NC(=O)c2cccs2)no1,2.899488912
|
| 334 |
+
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,2.177972019
|
| 335 |
+
Cc1nccn1-c1ccc(F)cc1CNC(=O)C(C)C,1.757069426
|
| 336 |
+
COc1ccc(C)nc1-c1ccc(OC)c(OC)c1OC,2.554897217
|
| 337 |
+
Cc1nn(Cc2cccc(Br)c2)c(C)c1C(=O)O,1.027920136
|
| 338 |
+
O=C(c1ccc2[nH]ccc2c1)N1CCCC(c2cccc(-c3ccc(F)cc3)n2)C1,2.756505268
|
| 339 |
+
CNc1nc(Nc2cnn([C@H]3CCN(C4COC4)C[C@@H]3F)c2Cl)ncc1C(F)(F)F,1.784560239
|
| 340 |
+
CCCc1nnc2sc(-c3cc(C(C)C)nn3C)nn12,2.772900136
|
| 341 |
+
CN(C)c1cc(CNc2ccc(C#N)cn2)ccn1,1.975257136
|
| 342 |
+
O=C(c1noc2c1CCCC2)N1CCN(c2ncccn2)CC1,3.464581643
|
| 343 |
+
COc1ccccc1/C=C/CN1C[C@H]2CCCN2C[C@@H]1C,3.161578509
|
| 344 |
+
CNc1nc(-c2cc(OC)cc(OC)c2)ncc1F,2.07021155
|
| 345 |
+
COc1cc(OC)c(OC)cc1CNC(C)(C)C,2.042862847
|
| 346 |
+
Cc1noc(NCc2cccc(-c3cccnc3)c2)n1,2.194960894
|
| 347 |
+
CC(C)OCCS(=O)(=O)N1CCc2ccccc2CC1,3.496730851
|
| 348 |
+
Cc1cccnc1NC(=O)Cc1coc2c(C)c(C)ccc12,3.634550721
|
| 349 |
+
COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CNCC[C@H]3O[C@@H]21,1.711992713
|
| 350 |
+
Cc1cccn(Cc2cccc(C#N)c2)c1=O,1.459844642
|
| 351 |
+
CCNC(=O)c1ccc(CS(C)(=O)=O)cc1,1.314920056
|
| 352 |
+
CS(=O)(=O)NCCN1CCc2c(Cl)cc(Cl)cc2C1,2.601777608
|
| 353 |
+
Cc1nn(C)c2sc(C(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)cc12,1.027920136
|
| 354 |
+
O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl,1.956370158
|
| 355 |
+
O=C1CCCN1C(=O)COc1cccc(-c2nnco2)c1,1.43858981
|
| 356 |
+
COCc1nc(-c2cc(F)ccc2F)c(C)s1,2.628320459
|
| 357 |
+
Fc1ccc2[nH]c(CO[C@H]3CN(Cc4ccccc4)C[C@H]3F)nc2c1,2.987411064
|
| 358 |
+
Cc1oc(C)c(C(=O)N2CCNC(=O)C2)c1Br,1.027920136
|
| 359 |
+
Cc1nc(-c2ccc(S(=O)(=O)N(C)C)cc2)cc(C(C)C)n1,3.348896114
|
| 360 |
+
O=C(Nc1cccc2ncccc12)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1,2.843579701
|
| 361 |
+
O=C(NCCNc1ncccc1C(F)(F)F)c1cnc2ccccn2c1=O,2.767166259
|
| 362 |
+
CCc1ccccc1S(=O)(=O)NCCc1cn[nH]c1,2.726353865
|
| 363 |
+
N#CCN(C(=O)c1cn(-c2ccc(Br)cc2)cn1)C1CC1,1.758025755
|
| 364 |
+
C=CCNC1=C2C[C@@H](C)C[C@@H](OC)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O,3.005442641
|
| 365 |
+
Cc1nc(C2CCN(c3ccc(F)cc3C#N)CC2)no1,2.72156909
|
| 366 |
+
CC1=C(Br)CN(CCc2nc3ccccc3c(=O)[nH]2)CC1,3.311621646
|
| 367 |
+
CCN(C(=O)CN1CCNC(=O)C1)c1ccc(F)cc1,1.027920136
|
| 368 |
+
COc1nn(C)cc1C(=O)Nc1cccc(-c2cnc3n2CCC3)c1,1.848847759
|
| 369 |
+
CCCc1cc(C(=O)Nc2ccc(-c3nnc(C)[nH]3)cc2)no1,2.462724345
|
| 370 |
+
CCC(=O)NCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12,1.904785849
|
| 371 |
+
Cc1ccc2oc([C@H]3CCN(Cc4ccc(C#N)cc4)C3)nc2c1,2.544928336
|
| 372 |
+
O=C(c1ccccc1)N1CCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1,2.647924522
|
| 373 |
+
CN1C(=O)c2ccc(C(=O)N(CC3CCCCC3)C3CC3)cc2C1=O,3.414878461
|
| 374 |
+
O=C(c1ccccc1F)N1CCC[C@@H]1Cn1nnn(-c2cccs2)c1=O,3.094085578
|
| 375 |
+
O=c1[nH]c2ccccc2n1C1CCN(c2ncnc3sccc23)CC1,2.530508335
|
| 376 |
+
CC#CCCNC(=O)c1cccnc1C,1.333245699
|
| 377 |
+
Oc1c(C(c2ccc(F)cc2)N2CCCCC2)ccc2cccnc12,2.581841835
|
| 378 |
+
Nc1nc(N)c2c(Cl)c(Br)ccc2n1,1.927796235
|
| 379 |
+
CC(C)c1ccc2occ(CC(=O)O)c2c1,1.027920136
|
| 380 |
+
CN(CC1CCCC1)C(=O)Nc1ccccc1N1CCOC1=O,2.73292906
|
| 381 |
+
O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2ccc3ccccc3c2O)CC1,2.220212725
|
| 382 |
+
O=C(c1ccccn1)N1CCCC(c2cccc(-c3cccc(Cl)c3)n2)C1,3.113778957
|
| 383 |
+
CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccc(F)cc2)C1,2.878798599
|
| 384 |
+
c1csc(-c2csc3nc(CN4CCOCC4)nc(N4CCc5[nH]ncc5C4)c23)c1,3.118970006
|
| 385 |
+
O=C(CN1CCOC(c2ccc(F)cc2)C1)Nc1ccccc1OC(F)F,2.753110976
|
| 386 |
+
COc1ccc(F)cc1-c1ccc(-c2nnco2)cc1,2.521983611
|
| 387 |
+
O=C(Nc1nnc2n1CCCC2)c1cscn1,1.027920136
|
| 388 |
+
CCc1ccccc1NC(=O)c1cc(C)nc2onc(C)c12,1.724873637
|
| 389 |
+
Cc1ccnc(Oc2cc(N)ccc2C)c1,2.362325995
|
| 390 |
+
Cc1cc(N2CCCC2)nc(C2CCCN(C)C2)n1,2.519927699
|
| 391 |
+
CCN(C(=O)N1CCC(CC(=O)N2CCN(C)CC2)CC1)C(C)C,1.737653736
|
| 392 |
+
CN(Cc1cccc(C#N)c1)c1cnc2ccccc2n1,2.678327138
|
| 393 |
+
Cn1ccc(C(=O)N2CCCC(c3cccc(-c4cccc(Cl)c4)n3)C2)n1,2.825639642
|
| 394 |
+
C[C@H]1CN2C[C@H](O)C[C@@H]2CN1Cc1cccc2ccccc12,3.280922392
|
| 395 |
+
CO[C@@H]1CC[C@@H](N(C)C(=O)COc2c(C)cccc2C)[C@H]1O,2.209780336
|
| 396 |
+
O=c1[nH]c2ccccc2n1C1CCN(Cc2csc(COc3ccc(F)cc3)n2)CC1,3.038644002
|
| 397 |
+
Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3CCCCC3)NC(=O)OCC3c4ccccc4-c4ccccc43)ccc12,1.027920136
|
| 398 |
+
CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12,2.338270185
|
| 399 |
+
O=C(NCCN1CCC(c2ccccc2)CC1)c1ccc2ncsc2c1,2.034443953
|
| 400 |
+
CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1,1.230448921
|
| 401 |
+
C/C=C/CC(=O)N1CCC(c2cc(Cc3ccccc3)n[nH]2)CC1,2.887008186
|
| 402 |
+
Cc1nc2cc(-c3nccn3C)nn2c(NCc2cccnc2)c1C,2.578647231
|
| 403 |
+
CCN(Cc1nc(C)no1)C(=O)c1cc(C)c(C)n(C)c1=O,1.027920136
|
| 404 |
+
CN(C)[C@@H]1CN(C(=O)CCn2cnc3ccccc32)C[C@H]1O,1.487166667
|
| 405 |
+
O=C(NC1CCN(c2ccc(OC(F)(F)F)cc2)CC1)N1CCC1,1.422409257
|
| 406 |
+
Cc1nc(C)c(CNc2ncnn2C)s1,1.352143912
|
| 407 |
+
CCN(Cc1ccccc1)C(=O)c1ccc(O)cc1O,2.860846881
|
| 408 |
+
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc(F)cc1,3.0467651
|
| 409 |
+
CCCNC(=O)C1(NCc2cncnc2)CCCCC1,2.104049865
|
| 410 |
+
CCc1c(N)cnn1-c1ccccc1C,2.217907504
|
| 411 |
+
CO[C@H]1COCCN(C(=O)c2cccnc2)C1,1.027920136
|
| 412 |
+
CN(C)Cc1ccnc(NC(=O)c2ccsc2)c1,2.598863795
|
| 413 |
+
Cc1ccc(C)c(OCCC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1,3.810497451
|
| 414 |
+
O=S(=O)(NCCC(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1,3.969621762
|
| 415 |
+
COc1cc2c(cc1OC)CN(C(=O)C1CCCN(C(=O)OC(C)(C)C)C1)CC2,2.808478357
|
| 416 |
+
CNC(=O)CN(C)c1cccc(F)c1C#N,1.181957861
|
| 417 |
+
CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccncc3)C2)cc1,2.553197076
|
| 418 |
+
CC(=O)N1CCC(c2ccccn2)CC1,1.027920136
|
| 419 |
+
Cc1cccc(NC(=O)CN(C)Cc2nc3ccc(Cl)cc3c(=O)[nH]2)c1C,3.102586334
|
| 420 |
+
CC(=O)N1CCN(c2ncc(-c3cc(C)no3)c([C@H]3CCCO3)n2)CC1,1.35987341
|
| 421 |
+
COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1,2.709212277
|
| 422 |
+
O=C(NC1CCCCCC1)c1ccc(-c2cnco2)cc1,1.956379761
|
| 423 |
+
COc1cc(CN2C[C@H]3CCc4c(nc(C)[nH]c4=O)[C@H]3C2)cc(OC)c1OC,1.027920136
|
| 424 |
+
CCc1nc2ccccc2n1CC(=O)Nc1cnc2ccccc2c1,2.274342616
|
| 425 |
+
COc1ccc(-c2csc3ncnc(Oc4ccc(C)nc4)c23)cc1,2.504792896
|
| 426 |
+
Cc1csc(Nc2ccc(C#N)cc2)n1,2.79255697
|
| 427 |
+
Cc1nnc(-c2ccc3occ(-c4ccc(S(C)=O)cc4)c3c2)o1,1.788882177
|
| 428 |
+
Cc1ccccc1-c1cc(N)n(Cc2ccccc2)n1,2.480241284
|
| 429 |
+
COc1ccc2cc(-c3[nH]c(-c4ccc(S(C)=O)cc4)nc3-c3ccncc3)ccc2c1,2.082534053
|
| 430 |
+
CCOc1ccc(CC(=O)N2CCC3(CC2)Nc2cc(C)ccc2-n2cccc23)cc1OCC,2.980428817
|
| 431 |
+
COCCNC(=O)c1nnc2n(c1=O)CCN2c1ccccc1,1.027920136
|
| 432 |
+
Cc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1,3.490840789
|
| 433 |
+
Cc1ccc(NC(=O)OC(C)(C)C)c2c1N(C(=O)[C@H]1CCCO1)CCC2,2.575941431
|
| 434 |
+
Cc1nnc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)s1,2.356763722
|
| 435 |
+
COC(=O)N1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1,3.685872813
|
| 436 |
+
O=C1NC2(CCC2)C(=O)N1Cc1ccon1,1.027920136
|
| 437 |
+
Clc1ccc(CSc2nc(-c3ccccc3)cs2)cn1,3.354011769
|
| 438 |
+
NC(=O)COc1ncnc2ccccc12,1.027920136
|
| 439 |
+
CC(C)c1nc(NCc2cccnc2)n(C)n1,1.027920136
|
| 440 |
+
Cc1cnc(CNCc2cccc3c2OCO3)s1,2.310266241
|
| 441 |
+
Nc1ncc(-c2cc(C3C4CN(C5COC5)CC43)n(CC3CC3)n2)cc1C(F)(F)F,1.861122024
|
| 442 |
+
O=C(N[C@H](CO)CC1CCCCC1)c1cccc(-c2cnccn2)c1,3.629710646
|
| 443 |
+
CC(=O)NCc1cc2n(n1)CCN(C1Cc3ccccc3C1)C2,1.027920136
|
| 444 |
+
COc1ccccc1-c1nnc([C@H]2CCN(Cc3ccccc3C)C2)o1,3.503921088
|
| 445 |
+
Cc1ncc(C)n2nc([C@@H]3C[C@H]3c3nc4c5cccnc5ccn4c3C)nc12,1.914433075
|
| 446 |
+
Cc1nc(O)c(Cl)c(N(C)CC2CCN(C)CC2)n1,1.027920136
|
| 447 |
+
O=C(CCc1cnn(-c2ccccc2)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,3.576211388
|
| 448 |
+
Cn1cc(CCNC(=O)N2CCc3sccc3C2)cn1,1.834827466
|
| 449 |
+
COc1cccc(CC(=O)Nc2ccc3nc(C)sc3c2)c1,2.533486077
|
| 450 |
+
Cc1cccc(Oc2ncccc2N)c1C,2.488247451
|
| 451 |
+
CC(=O)n1c(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc2ccccc21,2.158657953
|
| 452 |
+
CC(=O)Nc1ccc(S(=O)(=O)NC2=NCN(Cc3ccccc3)CN2)cc1,1.027920136
|
| 453 |
+
CNCc1cc(N(C)C)nc(C2CCCN2C(=O)COC)n1,1.027920136
|
| 454 |
+
Cn1ccc(CN2CCC(c3cnccn3)CC2)n1,1.428167203
|
| 455 |
+
CN1CCN(C(=O)c2ccc3cc(CCNc4ncnc5ccc(C#N)cc45)ccc3c2)CC1,2.376649942
|
| 456 |
+
CC(C(=O)Nc1ccc(C(N)=O)cc1)N1CCCC(c2nc3ccccc3o2)C1,3.338218563
|
| 457 |
+
Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1,1.921967246
|
| 458 |
+
COc1ccc(C2(NCc3cccc4ncccc34)CC2)cc1,3.12682501
|
| 459 |
+
O=C(Nc1cnc2ccccc2n1)c1ccncc1,2.103451355
|
| 460 |
+
Cc1cc(N(C)CC(C)(C)O)ncc1Br,2.986764123
|
| 461 |
+
O=C(CCc1ccc(-c2ccccc2)o1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,3.246697956
|
| 462 |
+
C=C(C)COc1ccc(C(=O)NCCc2cn3ccccc3n2)cc1,3.339503514
|
| 463 |
+
CCCc1cnc(C)nc1N(C)CCC(C)(C)O,2.190014968
|
| 464 |
+
Cc1nc(-c2ccccc2)ccc1C(=O)N1CCCS1(=O)=O,1.982488326
|
| 465 |
+
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1,2.53699252
|
| 466 |
+
OCCN1CCN(c2ccnc3ccc(Br)cc23)CC1,2.055611473
|
| 467 |
+
Cc1ccccc1NC(=O)CN1C(=O)CCC1=O,1.027920136
|
| 468 |
+
O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1cccc(F)c1,2.985315978
|
| 469 |
+
CN(Cc1ccccc1)C(=O)c1ccc(-n2cccn2)nc1,3.697944903
|
| 470 |
+
CCOC(=O)CNC(=O)c1ccc(O)cc1O,2.05592086
|
| 471 |
+
CCN1CCc2nc(NC(=O)Cc3ccc(Cl)cc3)sc2C1,1.027920136
|
| 472 |
+
Cc1ccc(C(=O)N(C)C)cc1NS(C)(=O)=O,1.027920136
|
| 473 |
+
Cc1cccc(OCCn2c(N)nc3ccccc32)c1,3.341612954
|
| 474 |
+
CC(C)CCN1CCC(CNC(=O)C2CC=CC2)CC1,2.15012372
|
| 475 |
+
C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1,3.161600362
|
| 476 |
+
O=c1c2cnccc2ncn1Cc1ccc2c(c1)CCCO2,2.449104884
|
| 477 |
+
C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(Br)cc1,2.493792531
|
| 478 |
+
NCCOc1cccc(CC(=O)N2CCCN(C(=O)C3CCC3)CC2)c1,1.027920136
|
| 479 |
+
CCCn1ncc2[nH]c(-c3cc(Cn4cncn4)c(C)cc3C)nc21,2.298595479
|
| 480 |
+
COc1ccc(CC(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)cc1OC,2.829490319
|
| 481 |
+
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC,2.187091855
|
| 482 |
+
Cc1nccc(NC(=O)c2ccncc2Cl)c1Cl,1.892762235
|
| 483 |
+
CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCOCC1,1.027920136
|
| 484 |
+
Cn1c(-c2ccc(F)cc2)cnc1NC(=O)CCC(=O)N1CC(=O)Nc2ccccc21,2.508423321
|
| 485 |
+
CCOC(=O)c1cccnc1-c1ccc2[nH]ccc2c1,2.842059159
|
| 486 |
+
c1ccc(Oc2cccc(CN(CCN3CCOCC3)Cc3cccnc3)c2)cc1,3.588207258
|
| 487 |
+
C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N,2.268123784
|
| 488 |
+
Clc1cccc(CNc2nc(C3CC3)no2)c1,2.218144096
|
| 489 |
+
O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCc2ccccc21,2.594451115
|
| 490 |
+
N#Cc1c(F)cccc1Oc1cccnc1,1.479056784
|
| 491 |
+
N#Cc1ccc(CNc2cnc3ccccc3c2)o1,2.376326892
|
| 492 |
+
CCN(CC(N)=O)CC(=O)N1c2ccccc2CCc2ccccc21,2.828490398
|
| 493 |
+
Cc1cnc(NCc2ccccc2-n2ccnc2)nc1N(C)C,2.686881049
|
| 494 |
+
CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2,3.271781916
|
| 495 |
+
CCc1nc2cc(-c3c(OC)cccc3OC)ccc2o1,3.575702918
|
| 496 |
+
CNCc1cc(N(C)C)nc(C2CCCN2C(=O)c2ccccc2-c2ccccc2)n1,2.358298512
|
| 497 |
+
COc1cc(Br)c2c(=O)[nH]c(C)nc2c1,2.170801314
|
| 498 |
+
COc1ccc(C(=O)c2ccc(Cl)cc2)c(OC)c1,3.241915623
|
| 499 |
+
CSc1ccc(-c2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)cc1,1.284769013
|
| 500 |
+
C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12,2.077589539
|
| 501 |
+
CC(=O)Nc1cccc(OC(=O)N2CCOCC2)c1,1.027920136
|
| 502 |
+
c1ccc(C2(c3ccccc3)CCCN(Cc3nnc(C4CC4)o3)C2)cc1,3.079395445
|
| 503 |
+
COCc1ncc(CN2CCC(Oc3ccccc3C)CC2)cn1,2.255308695
|
| 504 |
+
Cc1cc(CSCc2ccc(C#N)cc2)no1,3.002342769
|
| 505 |
+
O=C(O)c1ccc(=O)n(CCc2c[nH]c3ccccc23)c1,1.027920136
|
| 506 |
+
Cc1ccc2c(CC(=O)N(C)Cc3nnc4n3CCC4)coc2c1C,2.813301376
|
| 507 |
+
CC(C)c1nnc(CN2CCN(c3ccccc3Cl)CC2)o1,2.938850824
|
| 508 |
+
CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21,2.365560985
|
| 509 |
+
CN1CCC[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1,2.498719839
|
| 510 |
+
Cc1ccccc1OC1CCN(C(=O)Nc2ccc3c(c2)ncn3C)CC1,1.736531949
|
| 511 |
+
CCCN1CCCN(C(=O)c2nc3ccccc3[nH]2)CC1,2.227326129
|
| 512 |
+
Cc1ccsc1-c1nc(CN(C)CCc2cn[nH]c2)c(C)o1,3.084477612
|
| 513 |
+
CC(C)c1noc(CNC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)n1,1.867455702
|
| 514 |
+
CNc1ncc(CN(C)CCN2CCCCC2)cn1,1.757213769
|
| 515 |
+
O=C(Nc1ccc(F)cc1F)N1CCn2c1nc1ccccc12,1.954719971
|
| 516 |
+
Cc1nnc(N2CCCSCC2)c(C#N)c1C,3.1844268
|
| 517 |
+
CCNC(=O)c1cc(N2CCC(N3CCCC3=O)CC2)ccn1,1.027920136
|
| 518 |
+
COc1ccc(-c2nc3cc(C)ccc3cc2CN(C)Cc2nccn2C)cc1,3.397295037
|
| 519 |
+
CC(=O)N(C)[C@H]1CC2(CCN(C(=O)COc3cc(C)c(Cl)c(C)c3)CC2)OC[C@]1(C)O,2.645137231
|
| 520 |
+
Cc1ccc(Oc2ccc(N)cc2)nn1,1.027920136
|
| 521 |
+
COc1cc2c(cc1OC)CN(C(=O)C1CCCN(S(=O)(=O)c3ccc(F)cc3)C1)CC2,3.085767077
|
| 522 |
+
NC1(c2noc(-c3cccnc3)n2)CCCCCC1,2.647138366
|
| 523 |
+
Cc1oc(C)c(C(=O)N(C)Cc2ccccc2N2CCOCC2)c1C,3.763435781
|
| 524 |
+
Cc1ccc(-c2ccnc(O)c2C#N)cc1,1.275909969
|
| 525 |
+
c1ccc(-c2cn(C3CNC3)nn2)cc1,1.455773409
|
| 526 |
+
C=CCNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)c2cccnc2)CC1,2.746224617
|
| 527 |
+
CCc1c(-c2ccccc2)[n+]([O-])c2c([n+]1[O-])CCCCC2,1.637209449
|
| 528 |
+
COc1cc(CN2CCC(C(=O)N3CCOCC3)CC2)ccc1C,2.358239508
|
| 529 |
+
CN(C)c1cccc(Cn2ccnc2-c2ccc(O)cc2)c1,3.015474183
|
| 530 |
+
CC1(C)CN(C(=O)c2cncc(Br)c2)CCO1,1.027920136
|
| 531 |
+
CCCn1cc(C(=O)N2CCC(c3n[nH]cc3C(=O)N(C)Cc3ccccc3)CC2)cn1,2.74931418
|
| 532 |
+
Cc1nc2c(c(N(C)Cc3ccccc3)n1)CCN(Cc1ccccc1)C2,3.619866751
|
| 533 |
+
O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCCN1CCCC1,2.802245411
|
| 534 |
+
N=C(N)N/N=C/c1c(Cl)cccc1Cl,1.886518925
|
| 535 |
+
c1ccc(Cc2nnc(NC3CCOCC3)s2)cc1,1.313846138
|
| 536 |
+
Cc1nc(NCc2cn(C)nc2-c2cccs2)n(C)n1,1.445370649
|
| 537 |
+
Cc1cc(CN2CC(O)(CC#N)C2)ccc1F,2.846716799
|
| 538 |
+
Cc1c(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)oc2c(F)cccc12,2.736383752
|
| 539 |
+
CCCN1CCCN(c2ncccc2C#N)CC1,3.224870371
|
| 540 |
+
COc1ccccc1CNc1cn[nH]c(=O)c1Cl,2.018221845
|
| 541 |
+
Clc1cccc(Cl)c1Cc1n[nH]c(CCCn2cccn2)n1,2.764486232
|
| 542 |
+
CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1,2.561770861
|
| 543 |
+
C[C@]1(O)CN(C(=O)Cn2cnc3ccccc3c2=O)CC[C@@H]1Oc1ccccc1,1.650365814
|
| 544 |
+
Cc1ccc2c(c1)cc(C(=O)N1CCOC(C(=O)N3CCc4ccccc4C3)C1)n2C,3.399656073
|
| 545 |
+
CCCN(CCC1=CCCCC1)C(=O)Cc1n[nH]c(=O)[nH]1,3.10539538
|
| 546 |
+
CCn1c(=O)n(CC)c2cc(N)ccc21,1.300921408
|
| 547 |
+
CC(C)(C)NC(=O)Cn1nc(C(c2ccccc2)c2ccccc2)oc1=O,2.873526944
|
| 548 |
+
CCc1cc(CN(C)c2nccc(-c3ccc(C)nc3C)n2)on1,3.227190505
|
| 549 |
+
COc1ccc(C(=O)N2CCCC2)cc1NC(C)C,1.938339566
|
| 550 |
+
CC(=O)c1ccc2c(c1)CCN(CCC1OCCO1)CC2,1.750060756
|
| 551 |
+
Cc1nn(C(C)C)c(C)c1S(=O)(=O)NCC1CCN(C(=O)C2CC2)CC1,2.648008529
|
| 552 |
+
Cc1cc(C(F)(F)F)nc(N(C)Cc2c(C)noc2C)n1,2.769927232
|
| 553 |
+
O=C(C1CCC1)N1CCC(c2ncc(-c3ccc(F)c(F)c3)[nH]2)CC1,3.438004091
|
| 554 |
+
CCc1nnc(Nc2cccc(C3CCCN(CC(=O)N4CCCC4)C3)n2)s1,2.268868029
|
| 555 |
+
CC(=O)N1CCc2cc(Nc3nccc(C(F)(F)F)n3)ccc21,2.433196795
|
| 556 |
+
O=C(COc1ccc2oc3c(c2c1)CCCC3)N1CCOCC1,3.474290146
|
| 557 |
+
O=C(NCc1cnn(-c2ccccc2)c1)C1CCC1,2.066966643
|
| 558 |
+
Cc1cc(N2CCCCC2)nc(CNC(=O)c2ccccc2Cl)n1,3.001873841
|
| 559 |
+
O=C(C1CC1)N1CCC(CNS(=O)(=O)N2CCCCCC2)CC1,3.121809582
|
| 560 |
+
CCc1nnc(Nc2cc(C)nc(C3CN(C(=O)C(C)C)CCO3)c2)s1,2.117218249
|
| 561 |
+
CN(CCc1ccccn1)C(=O)Nc1nncs1,1.027920136
|
| 562 |
+
CN1CCc2nc(C(=O)N[C@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1,1.027920136
|
| 563 |
+
Cc1cnccc1NC(=O)COc1ccccc1C#N,2.480025637
|
| 564 |
+
CC(=O)N1CCCN(C(=O)Nc2ccc(N(C)C3CCCCC3)c(F)c2)CC1,2.965628728
|
| 565 |
+
Cc1cccc(NC2CCN(Cc3ccncc3)CC2)n1,2.375886647
|
| 566 |
+
Cc1ccc([C@@H]2N[C@@H](Cc3ccccc3)C(=O)N2C)o1,2.179913553
|
| 567 |
+
Cc1ncsc1CN1CCCN(c2nc3ccccc3[nH]2)CC1,2.714158691
|
| 568 |
+
Cc1cccc(-c2nc(CN(Cc3cnn(C)c3)C(C)C)c(C)o2)c1,3.65905931
|
| 569 |
+
O=C(NCC1(c2ccccc2)CC1)c1cccnc1,2.363504803
|
| 570 |
+
Cn1cncc1-c1ncccc1C(=O)N1CCCC1,1.027920136
|
| 571 |
+
Cc1nccc(-c2cn(Cc3ccccc3)c3cnccc23)n1,3.329049083
|
| 572 |
+
O=C(COCc1nc2ccccc2s1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,3.010513658
|
| 573 |
+
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,1.798878435
|
| 574 |
+
Cc1ccc(F)cc1CNc1cc(C(=O)N(C)C)ccn1,2.600480634
|
| 575 |
+
Cn1cc(NC(=O)c2csc(Cc3ccccc3)n2)cn1,1.811286721
|
| 576 |
+
CCOC(=O)c1ccc(N2CCSCC2)nc1,3.474911453
|
| 577 |
+
c1cnc2c(Oc3ncnc4sccc34)cccc2c1,2.387852353
|
| 578 |
+
c1ccc(-c2noc(Cn3ccnc3)n2)nc1,1.027920136
|
| 579 |
+
COc1c(C)cnc(CN(C)S(N)(=O)=O)c1C,1.913729104
|
| 580 |
+
CCN1CCc2ncnc(N3CCNc4ccccc4C3)c2C1,2.022622173
|
| 581 |
+
CC1CCC(NC(=O)c2oc3ccccc3c2CS(C)=O)CC1,2.188841335
|
| 582 |
+
CN(C)C(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2cnn(C)c2)CC1,3.097606757
|
| 583 |
+
O=C1CC2(CCN(C(=O)NCc3ccccc3)CC2)Oc2ccccc21,2.79148152
|
| 584 |
+
CC(=O)NC[C@H]1C[C@]2(C)[C@@H](CCCC[C@]2(C)O)N1CC1(O)CCOCC1,1.614433159
|
| 585 |
+
O=C(NCC1=CCCN(Cc2cc(F)ccc2Cl)C1)c1ccco1,3.214697381
|
| 586 |
+
Oc1ccc(CN2CCN(c3cccc(Cl)c3)CC2)cc1,1.954305236
|
| 587 |
+
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,1.027920136
|
| 588 |
+
Cc1ccc(Cn2nccc2NC(=O)c2ccncc2)o1,2.330279811
|
| 589 |
+
N#Cc1cccc(-c2ccc3[nH]ccc3c2)n1,2.817485378
|
| 590 |
+
CN(Cc1ccccn1)c1nc2ccccc2o1,2.557217174
|
| 591 |
+
COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2,1.932113394
|
| 592 |
+
Fc1cc(Br)ccc1CNCc1ccccn1,2.648480035
|
| 593 |
+
N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1,1.413165598
|
| 594 |
+
Cc1ccc(F)cc1NC(=O)c1cnc2onc(C(C)C)c2c1,2.336083316
|
| 595 |
+
Cc1cc(CN(C)C(=O)C(=O)Nc2ccc(F)c(C)c2)no1,2.43065867
|
| 596 |
+
N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccc2nccnc2c1,1.746688677
|
| 597 |
+
CCOCC(=O)Nc1cccc(CN2CCCC2)c1,2.700245823
|
| 598 |
+
COc1ccc(F)c(CN2CCC(Cc3noc(C)n3)CC2)c1,2.420097738
|
| 599 |
+
O=C(Nc1ccccc1)c1scnc1-c1ccccc1,3.016727973
|
| 600 |
+
Cc1nccc(C2(C)CCN(CC(N)=O)CC2)n1,1.027920136
|
| 601 |
+
C=CCn1cc(CNCc2csc3ccc(Cl)cc23)c(C)n1,3.505014919
|
| 602 |
+
O=C(CCc1ccccc1)N1CCC(c2cccc(Cc3ccc(F)cc3)n2)CC1,3.630252291
|
| 603 |
+
Cc1ncc(C(=O)Nc2ncnc3oc(C)c(C)c23)s1,2.203019281
|
| 604 |
+
O=C(NCc1ccc(F)cc1)C1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1,2.024633418
|
| 605 |
+
COc1ccc(-n2cc3c(c2-c2ccccc2Br)c(=O)n(C)c(=O)n3C)cc1,2.717138541
|
| 606 |
+
CC1(c2ccn[nH]2)CCN(Cc2ccco2)CC1,1.883030825
|
| 607 |
+
COCCNc1c(C)c(C)nc2cc(-c3nccn3C)nn12,1.901093077
|
| 608 |
+
OCCOc1ccccc1OCc1ncc(Cl)cc1Cl,2.503203512
|
| 609 |
+
CN(Cc1ccn(-c2ccccc2)n1)C(=O)c1ccc(O)nc1,1.027920136
|
| 610 |
+
O=C1NCCSc2c1sc1ccc(O)cc21,1.978326627
|
| 611 |
+
CC(C)(C)C(=O)N1CCC(NS(C)(=O)=O)CC1,1.027920136
|
| 612 |
+
NC(=O)CC1CCN(c2ncccn2)CC1,1.027920136
|
deployment/deployment_5/train.csv
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
deployment/deployment_5/versions.json
CHANGED
|
@@ -1 +1 @@
|
|
| 1 |
-
{"concrete-python": "2.5
|
|
|
|
| 1 |
+
{"concrete-python": "2.5", "concrete-ml": "1.4.0", "python": "3.10.13"}
|
requirements.txt
CHANGED
|
@@ -1,4 +1,4 @@
|
|
| 1 |
-
concrete-ml==1.
|
| 2 |
pandas==1.4.3
|
| 3 |
streamlit==1.29.0
|
| 4 |
streamlit-camera-input-live==0.2.0
|
|
|
|
| 1 |
+
concrete-ml==1.4.0
|
| 2 |
pandas==1.4.3
|
| 3 |
streamlit==1.29.0
|
| 4 |
streamlit-camera-input-live==0.2.0
|