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Datasets:
scikit-fingerprints
/
MoleculeACE_chembl1871_ki

Tasks:
Tabular Classification
Graph Machine Learning
Text Classification
Modalities:
Text
Formats:
csv
Size:
< 1K
Tags:
chemistry
biology
medical
Libraries:
Datasets
pandas
License:
Dataset card Data Studio Files
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Commit
116b016
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  1. README.md +47 -3
  2. chembl1871_ki.csv +660 -0
  3. chembl1871_ki_splits.json +1 -0
  4. chembl1871_ki_splits_activity.json +1 -0
README.md CHANGED
@@ -1,3 +1,47 @@
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- ---
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- license: cc-by-sa-3.0
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- ---
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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+ ---
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+ license: cc-by-sa-3.0
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+ task_categories:
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+ - tabular-classification
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+ - graph-ml
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+ - text-classification
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+ tags:
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+ - chemistry
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+ - biology
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+ - medical
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+ pretty_name: ChEMBL1871 Ki
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+ size_categories:
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+ - n<1K
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+ configs:
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+ - config_name: default
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+ data_files:
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+ - split: train
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+ path: chembl1871_ki.csv
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+ ---
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+ # MoleculeACE ChEMBL1871 Ki
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+
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+ ChEMBL1871 dataset, originally part of ChEMBL database [[1]](#1), processed in MoleculeACE [[2]](#2) for activity cliff evaluation. It is intended to be use through [scikit-fingerprints](https://github.com/scikit-fingerprints/scikit-fingerprints) library.
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+
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+ The task is to predict the inhibitor constant (Ki) of molecules against the Androgen receptor target.
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+
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+ | **Characteristic** | **Description** |
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+ |:------------------:|:------------------------:|
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+ | Tasks | 1 |
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+ | Task type | regression |
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+ | Total samples | 659 |
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+ | Recommended split | activity_cliff |
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+ | Recommended metric | RMSE |
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+
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+ ## References
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+ <a id="1">[1]</a>
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+ B. Zdrazil et al.,
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+ “The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods,”
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+ Nucleic Acids Research, vol. 52, no. D1, Nov. 2023,
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+ doi: https://doi.org/10.1093/nar/gkad1004.
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+ ‌
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+
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+ <a id="2">[2]</a>
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+ D. van Tilborg, A. Alenicheva, and F. Grisoni,
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+ “Exposing the Limitations of Molecular Machine Learning with Activity Cliffs,”
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+ Journal of Chemical Information and Modeling, vol. 62, no. 23, pp. 5938–5951, Dec. 2022,
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+ doi: https://doi.org/10.1021/acs.jcim.2c01073.
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+ ‌
chembl1871_ki.csv ADDED
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+ CC1=CC(C)(C)Nc2ccc3c(c21)C(C)Oc1ccc(F)cc1-3,-2.6589648426644352
123
+ CC1=CC(C)(C)Nc2ccc3c(c21)C(CCC(C)C)Oc1ccccc1-3,-3.171726453653231
124
+ CCCOC1Oc2ccc(Cl)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3,-2.8432327780980096
125
+ CCCCC1Oc2ccccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3,-3.3109056293761414
126
+ CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cc(F)ccc1F)Oc1ccccc1-3,-2.9479236198317262
127
+ CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1ccccc1-3,-3.424881636631067
128
+ C[C@](O)(CBr)C(=O)Nc1ccc(N)c(C(F)(F)F)c1,-1.907948521612272
129
+ CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(F)c1)Oc1ccccc1-3,-2.9020028913507296
130
+ CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1ccccc1-3,-2.926342446625655
131
+ C[C@H]1C[C@@H](C)Nc2cc3nc(O)cc(C(F)(F)F)c3cc21,-0.7781512503836436
132
+ CC[C@@H]1C[C@H](C)c2cc3c(C(F)(F)F)cc(O)nc3cc2N1,-1.3222192947339193
133
+ CC[C@@H]1CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1,-0.9030899869919436
134
+ CC[C@H]1C[C@@H](C)Nc2cc3nc(O)cc(C(F)(F)F)c3cc21,-1.3617278360175928
135
+ CC[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2CC1(C)C,-1.6989700043360187
136
+ CCC[C@@H]1CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1,-1.380211241711606
137
+ CC(C)[C@@H]1CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1,-2.037426497940624
138
+ CC[C@H]1C[C@@H](CC)Nc2cc3nc(O)cc(C(F)(F)F)c3cc21,-0.9542425094393248
139
+ CC[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2CC1(CC)CC,-1.6232492903979006
140
+ C[C@@H]1CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1,-0.8450980400142568
141
+ C[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2CC1(C)C,-1.9138138523837167
142
+ CCC[C@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1CC,-1.505149978319906
143
+ CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1O,-1.4313637641589874
144
+ CCCC[S+](O)c1cc(C(F)(F)F)c2cc3c(cc2n1)NC(C)(C)CC3,-1.9822712330395684
145
+ CC1(C)CCc2cc3c(C(F)(F)F)cc(Cl)nc3cc2N1,-1.9242792860618816
146
+ CN1c2cc3nc(C#N)cc(C(F)(F)F)c3cc2CCC1(C)C,-1.9344984512435677
147
+ CC1(C)CCc2cc3c(C(F)(F)F)cc(Br)nc3cc2N1,-2.2013971243204513
148
+ CC1(C)CCc2cc3c(C(F)(F)F)cc(C#N)nc3cc2N1,-1.3424226808222062
149
+ CC1(C)CCc2cc3c(C(F)(F)F)cc(NS(C)(=O)=O)nc3cc2N1,-2.7573960287930244
150
+ CC1=CC(C)(C)Nc2cc3nc(Cl)cc(C(F)(F)F)c3cc21,-2.505149978319906
151
+ CC1(C)CCc2cc3c(C(F)(F)F)cc(F)nc3cc2N1,-1.041392685158225
152
+ CC1(C)CCc2cc3c(C(F)(F)F)ccnc3cc2N1,-0.6989700043360189
153
+ CN1c2cc3nc(Cl)cc(C(F)(F)F)c3cc2CCC1(C)C,-2.4683473304121573
154
+ CC1=CC(C)(C)Nc2cc3nc(F)cc(C(F)(F)F)c3cc21,-1.7558748556724917
155
+ C[S+](O)c1cc(C(F)(F)F)c2cc3c(cc2n1)NC(C)(C)CC3,-1.3010299956639813
156
+ CN1c2cc3nc(F)cc(C(F)(F)F)c3cc2CCC1(C)C,-1.9822712330395684
157
+ CN1c2cc3nc(Br)cc(C(F)(F)F)c3cc2CCC1(C)C,-2.629409599102719
158
+ CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccccc1)Oc1ccc(Cl)cc1-3,-3.146128035678238
159
+ COc1cccc2c1-c1ccc3c(c1C(c1ccccc1)O2)C(C)=CC(C)(C)N3,-3.424881636631067
160
+ COc1cccc2c1-c1ccc3c(c1C(c1cccc(C(F)(F)F)c1)O2)C(C)=CC(C)(C)N3,-3.526339277389844
161
+ COc1cccc2c1-c1ccc3c(c1C(c1cccc(OCSC)c1)O2)C(C)=CC(C)(C)N3,-3.4934580509951885
162
+ COc1cccc2c1-c1ccc3c(c1C(c1cccc(OC(=O)N(C)C)c1)O2)C(C)=CC(C)(C)N3,-3.486572150518356
163
+ CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccccc1)Oc1ccccc1-3,-3.268577971882843
164
+ CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(C(F)(F)F)c1)Oc1ccccc1-3,-2.9003671286564705
165
+ CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(C)c(F)c1)Oc1ccccc1-3,-3.198931869932209
166
+ CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(Cl)c1)Oc1ccccc1-3,-3.1835545336188615
167
+ CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(Cl)c1)Oc1ccccc1-3,-3.765743041421045
168
+ CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)cc1)Oc1ccccc1-3,-3.428944290035574
169
+ CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cc(C)cc(Br)c1)Oc1ccccc1-3,-3.5439439424829065
170
+ CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(F)c1)Oc1ccccc1-3,-3.16345955176999
171
+ CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(C)c1)Oc1ccccc1-3,-3.269512944217916
172
+ CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(C)cc1)Oc1ccccc1-3,-3.367355921026019
173
+ CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(Br)c1)Oc1ccccc1-3,-3.330007700872759
174
+ CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cc(Cl)cc(Cl)c1)Oc1ccccc1-3,-3.4122925093230463
175
+ O=C1[C@H]2C3C=CC(C3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12,0.1249387366082999
176
+ CN1C(=O)C2C=CC1[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)[C@H]21,-2.060697840353612
177
+ O=C1[C@H]2C3C=CC(CC3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12,-0.9890046156985368
178
+ O=C1[C@H]2C3C=CC(CCC3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12,-0.9542425094393248
179
+ O=C1[C@H]2C3C=CC([C@@H]4C[C@H]34)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12,-0.4771212547196624
180
+ C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOC4CC[C@]5(C)[C@H]6C[C@H](O)[C@@]7(C)[C@@H](CC[C@@H]7[C@H](C)CCC(=O)NCC(=O)O)[C@@H]6[C@H](O)C[C@@H]5C4)cc3)C[C@@]21C,-1.5314789170422551
181
+ C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOC4CC[C@]5(C)[C@H]6C[C@H](O)[C@@]7(C)[C@@H](CC[C@@H]7[C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@@H]6[C@H](O)C[C@@H]5C4)cc3)C[C@@]21C,-0.9493900066449128
182
+ CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)N12,-2.361727836017593
183
+ CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@]1(C)C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)N21,-3.146128035678238
184
+ N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)Oc4ccc(F)cc4)N3C2=O)cc1C(F)(F)F,-1.0
185
+ O=C1[C@H]2[C@@H]3C[C@@H](CN3C(=O)Oc3ccc(F)cc3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12,-1.0
186
+ N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)Oc4ccc(F)cc4)N3C2=O)c2ccccc12,-1.6020599913279625
187
+ N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)c4ccccc4)N3C2=O)cc1C(F)(F)F,-2.0791812460476247
188
+ O=C1[C@H]2[C@@H]3C[C@@H](CN3C(=O)c3ccccc3)N2C(=O)N1c1ccc([N+](=O)[O-])cc1,-1.0
189
+ CCCCc1ccc(C(=O)N2C[C@@H]3C[C@H]2[C@@H]2C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)N32)cc1,-2.838849090737255
190
+ CCCCc1ccc(C(=O)N2C[C@@H]3C[C@H]2[C@@H]2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)N32)cc1,-1.845098040014257
191
+ CCCCc1ccc(C(=O)N2C[C@@H]3C[C@H]2[C@@H]2C(=O)N(c4ccc(C#N)cc4)C(=O)N32)cc1,-2.0
192
+ C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(C)=O)cc3)C[C@@]21C,-0.9493900066449128
193
+ C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)CC[C@H](NC(=O)CC[C@@H](C)[C@H]4CC[C@H]5[C@H]6[C@H](C[C@H](O)[C@@]54C)[C@@]4(C)CC[C@@H](O)C[C@H]4C[C@H]6O)C(=O)O)cc3)C[C@@]21C,-1.5314789170422551
194
+ C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)CNC(=O)OC4CC[C@]5(C)[C@H]6C[C@H](O)[C@@]7(C)[C@@H](CC[C@@H]7[C@H](C)CCC(=O)O)[C@@H]6[C@H](O)C[C@@H]5C4)cc3)C[C@@]21C,-1.3222192947339193
195
+ C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCNC(=O)OC4CC[C@]5(C)[C@H]6C[C@H](O)[C@@]7(C)[C@@H](CC[C@@H]7[C@H](C)CCC(=O)O)[C@@H]6[C@H](O)C[C@@H]5C4)cc3)C[C@@]21C,-0.7923916894982539
196
+ C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOC4CC[C@]5(C)[C@H]6C[C@H](O)[C@@]7(C)[C@@H](CC[C@@H]7[C@H](C)CCC(=O)O)[C@@H]6[C@H](O)C[C@@H]5C4)cc3)C[C@@]21C,-0.9294189257142929
197
+ C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCC(=O)N(C)C4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@@]5(C)[C@H]4CC[C@@H]5[C@H](C)CCC(=O)O)cc3)C[C@@]21C,-0.8692317197309762
198
+ C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCNC(=O)N(C)C4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@@]5(C)[C@H]4CC[C@@H]5[C@H](C)CCC(=O)O)cc3)C[C@@]21C,-1.2041199826559248
199
+ C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCS(=O)(=O)N(C)C4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@@]5(C)[C@H]4CC[C@@H]5[C@H](C)CCC(=O)O)cc3)C[C@@]21C,-1.230448921378274
200
+ C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCOC4CC[C@]5(C)[C@H]6C[C@H](O)[C@@]7(C)[C@@H](CC[C@@H]7[C@H](C)CCC(=O)O)[C@@H]6[C@H](O)C[C@@H]5C4)cc3)C[C@@]21C,-0.6627578316815741
201
+ C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCC[C@H]4[C@H](O)CC[C@]5(C)[C@H]6C[C@H](O)[C@@]7(C)[C@@H](CC[C@@H]7[C@H](C)CCC(=O)O)[C@@H]6[C@H](O)C[C@H]45)cc3)C[C@@]21C,-1.7242758696007892
202
+ C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)CNC(=O)O[C@@H]4C[C@@H]5CC(O)CC[C@]5(C)[C@H]5C[C@H](O)[C@@]6(C)[C@@H](CC[C@@H]6[C@H](C)CCC(=O)O)[C@@H]54)cc3)C[C@@]21C,-1.568201724066995
203
+ C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCNC(=O)O[C@@H]4C[C@@H]5CC(O)CC[C@]5(C)[C@H]5C[C@H](O)[C@@]6(C)[C@@H](CC[C@@H]6[C@H](C)CCC(=O)O)[C@@H]54)cc3)C[C@@]21C,-1.255272505103306
204
+ CCC(CC)(c1ccc(NCCC(C)(C)O)c(C)c1)c1ccc(NCCC(C)(C)O)c(C)c1,-3.5289167002776547
205
+ CCC(CC)(c1ccc(NCCC(C)(C)O)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1,-3.462397997898956
206
+ CCC(CC)(c1ccc(NCC(O)CO)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1,-3.178401341533755
207
+ CCC(CC)(c1ccc(NCC(O)CO)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1,-3.0681858617461617
208
+ C[C@H]1CN(C(=O)Nc2ccc(C(F)(F)F)nc2)[C@H](C)CN1c1ccc(C#N)c(C(F)(F)F)c1,-0.6627578316815741
209
+ O=c1cc(C(F)(F)F)c2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1,-0.1760912590556812
210
+ Oc1cc(C(F)(F)F)c2cc(N(CC3CC3)CC(F)(F)F)ccc2n1,-0.8512583487190752
211
+ CCN(CC(F)(F)F)c1ccc2nc(O)cc(C(F)(F)F)c2c1,-0.8512583487190752
212
+ Oc1cc(C(F)(F)F)c2cc(N(CC3CC3)CC3CC3)ccc2n1,-0.7993405494535817
213
+ CCN(c1ccc2nc(O)cc(C(F)(F)F)c2c1)C(C)C,-0.8692317197309762
214
+ CCCCN(CCCC)c1ccc2nc(O)cc(C(F)(F)F)c2c1,-2.346352974450639
215
+ CCCN(CCC)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1,-1.806179973983887
216
+ CCN(CC)c1ccc2nc(O)cc(C(F)(F)F)c2c1,-0.6434526764861874
217
+ CN(C)c1ccc2nc(O)cc(C(F)(F)F)c2c1,-2.184691430817599
218
+ CC(C)Nc1ccc2nc(O)cc(C(F)(F)F)c2c1,-1.7634279935629371
219
+ CCCNc1ccc2nc(O)cc(C(F)(F)F)c2c1,-1.7323937598229686
220
+ O=C1C2CCCN2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12,-0.2304489213782739
221
+ N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)N3C2=O)c2ccccc12,-1.380211241711606
222
+ O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCC1CCCCN31,-1.2041199826559248
223
+ O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@H]1CCCN31,-1.4313637641589874
224
+ CC(C)C[C@@H]1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F,-2.037426497940624
225
+ CC(C)[C@@H]1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F,-1.7075701760979365
226
+ CCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC1CC1,-1.3617278360175928
227
+ CC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC1CC1,-0.6020599913279624
228
+ CCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC,-0.7481880270062005
229
+ CCN1c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2OCC1C,-0.6232492903979004
230
+ CC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1,-2.05307844348342
231
+ CCC1CN(CC(F)(F)F)c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2O1,-1.4771212547196624
232
+ CCC1CN(CC)c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2O1,-1.5314789170422551
233
+ CCC1CN(C)c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2O1,-1.7634279935629371
234
+ CC1CN(C)c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2O1,-1.5185139398778875
235
+ O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCCN3Cc1ccccc1,-2.3138672203691533
236
+ O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCCN3CC1CC1,-0.2041199826559248
237
+ O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCCN3CC(F)(F)F,-0.6020599913279624
238
+ CC(C)(C)N1CCOc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21,-1.6812412373755872
239
+ CC(C)CN1CCOc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21,-1.230448921378274
240
+ CCCN1CCOc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21,-0.9822712330395684
241
+ CCN1CCOc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21,-0.0791812460476248
242
+ CN1CCOc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21,-1.1760912590556811
243
+ CCC1CCc2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2N1,-1.041392685158225
244
+ CC(C)(C)CNc1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1,-1.7481880270062005
245
+ CC(C)CNc1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1,-1.7708520116421442
246
+ O=c1cc(C(F)(F)F)c2cc(NC3CCCC3)ccc2[nH]1,-1.869231719730976
247
+ O=c1cc(C(F)(F)F)c2cc(NCC(F)(F)C(F)(F)F)ccc2[nH]1,-1.8920946026904804
248
+ O=c1cc(C(F)(F)F)c2cc(NCC(F)(F)F)ccc2[nH]1,-1.2041199826559248
249
+ CCc1cc2c(C(F)(F)F)cc(=O)[nH]c2cc1NCC(F)(F)F,-2.1958996524092336
250
+ CCc1cc2c(C(F)(F)F)cc(=O)[nH]c2cc1NC,-2.9390197764486663
251
+ Cc1cc2c(C(F)(F)F)cc(=O)[nH]c2cc1NCC(C)C,-2.8129133566428557
252
+ CCCNc1cc2[nH]c(=O)cc(C(F)(F)F)c2cc1C,-2.8068580295188172
253
+ CCC(C)c1cc2c(C(F)(F)F)cc(=O)[nH]c2cc1N,-1.1139433523068367
254
+ CCCc1cc2c(C(F)(F)F)cc(=O)[nH]c2cc1N,-0.9542425094393248
255
+ CCc1cc2c(C(F)(F)F)cc(=O)[nH]c2cc1N,-1.3010299956639813
256
+ Cc1cc2c(C(F)(F)F)cc(=O)[nH]c2cc1N,-1.4771212547196624
257
+ CCCN(CC(F)(F)F)c1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1,-2.3820170425748683
258
+ CCN(CC(F)(F)F)c1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1,-1.4771212547196624
259
+ CCN(CC)c1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1,-2.6655809910179533
260
+ CN(C)c1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1,-2.8813846567705728
261
+ O=c1cc(C(F)(F)F)c2ccc(NCc3ccccc3)cc2[nH]1,-2.2121876044039577
262
+ O=c1cc(C(F)(F)F)c2ccc(NCC(F)(F)C(F)(F)F)cc2[nH]1,-1.5563025007672873
263
+ O=c1cc(C(F)(F)F)c2ccc(NCC(F)(F)F)cc2[nH]1,-1.1760912590556811
264
+ O=c1cc(C(F)(F)F)c2ccc(NC3CCCCC3)cc2[nH]1,-3.0
265
+ O=c1cc(C(F)(F)F)c2ccc(NC3CCCC3)cc2[nH]1,-3.0
266
+ O=c1cc(C(F)(F)F)c2ccc(NC3CCC3)cc2[nH]1,-2.2068258760318495
267
+ C=CC(C)(C)Nc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1,-2.0718820073061255
268
+ CCC(C)(C)Nc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1,-2.041392685158225
269
+ CC(C)(C)CNc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1,-2.1271047983648077
270
+ CC(C)CNc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1,-1.8129133566428557
271
+ CC(C)Nc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1,-1.8976270912904416
272
+ CCCCNc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1,-1.6989700043360187
273
+ CCNc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1,-1.462397997898956
274
+ CNc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1,-1.919078092376074
275
+ Nc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1,-2.60959440922522
276
+ CCCNc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1,-1.568201724066995
277
+ N#Cc1ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c2ncccc12,-1.3222192947339193
278
+ N#Cc1ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)cc1,-1.5314789170422551
279
+ COc1cc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc1C#N,-1.380211241711606
280
+ N#Cc1ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)cc1C(F)(F)F,-0.8920946026904804
281
+ N#Cc1ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)cc1Cl,-0.1760912590556812
282
+ N#Cc1ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)cc1-c1ccccc1,-1.6812412373755872
283
+ Cc1cc(C#N)ccc1N1C(=O)[C@@H]2[C@H](O)CCN2C1=O,-0.9294189257142929
284
+ Cc1c(C#N)ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c1C,-0.6532125137753437
285
+ Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1C(F)(F)F,-0.4623979978989561
286
+ COc1c(C#N)ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c1C,-0.568201724066995
287
+ Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1F,-0.1139433523068367
288
+ Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1Cl,-0.2849943867229946
289
+ Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1Br,-0.0791812460476248
290
+ Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1C#N,-0.9030899869919436
291
+ N#Cc1ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c(F)c1F,-0.6334684555795865
292
+ N#Cc1ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c(F)c1Cl,-0.4771212547196624
293
+ COc1c(C#N)ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c1Cl,-0.785329835010767
294
+ Cc1c(C#N)ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c1Cl,0.1549019599857432
295
+ COc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1C,-0.9084850188786496
296
+ COc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1C(F)(F)F,-0.8976270912904414
297
+ CCc1cc(C#N)ccc1N1C(=O)[C@@H]2[C@H](O)CCN2C1=O,-1.146128035678238
298
+ CCc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1C(F)(F)F,-0.5185139398778874
299
+ CC1=C(c2ccc(C#N)c(Cl)c2C)C(=O)N2CC[C@H](O)[C@@H]12,0.3010299956639812
300
+ Cc1c(N2C(=O)N3CC[C@@H](O)[C@H]3[C@H]2C(C)C)ccc(C#N)c1Cl,-1.3617278360175928
301
+ Cc1c(N2C[C@H]3[C@H](CC[C@H]3O)C2=O)ccc(C#N)c1Cl,-0.3424226808222063
302
+ Cc1c(N2C[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1Cl,-0.6020599913279624
303
+ COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1CO)O2)C(C)=CC(C)(C)N3,-2.462397997898956
304
+ CC/C=C(\C)c1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,-2.5390760987927767
305
+ CO/N=C(\C)c1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,-2.041392685158225
306
+ COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(C)O)O2)C(C)=CC(C)(C)N3,-3.184691430817599
307
+ COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1/C(C)=N/O)O2)C(C)=CC(C)(C)N3,-2.462397997898956
308
+ COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(O)C(F)(F)F)O2)C(C)=CC(C)(C)N3,-3.278753600952829
309
+ COCc1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,-2.1760912590556813
310
+ O=c1cc(C(F)(F)F)c2cc(N3CCCC3)ccc2[nH]1,-3.230448921378274
311
+ C[C@@H]1CC[C@H](CCl)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1,-1.0
312
+ C[C@@H]1CC[C@H](CO)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1,-1.845098040014257
313
+ CC1CCCN1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1,-1.8573324964312683
314
+ Cc1cc(=O)[nH]c2ccc(N(CC(C)C)CC(F)(F)F)cc12,-1.0791812460476249
315
+ O=c1cc(O)c2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1,-3.0
316
+ COc1cc(=O)[nH]c2ccc(N(CC(F)(F)F)CC(F)(F)F)cc12,-1.3617278360175928
317
+ O=c1cc(Br)c2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1,0.3010299956639812
318
+ O=c1cc(Cl)c2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1,0.3010299956639812
319
+ O=c1cc(C(F)F)c2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1,0.3979400086720376
320
+ CC(C)c1cc(=O)[nH]c2ccc(N(CC(F)(F)F)CC(F)(F)F)cc12,-1.3222192947339193
321
+ CCCc1cc(=O)[nH]c2ccc(N(CC(F)(F)F)CC(F)(F)F)cc12,-1.6232492903979006
322
+ CCc1cc(=O)[nH]c2ccc(N(CC(F)(F)F)CC(F)(F)F)cc12,-0.7323937598229685
323
+ Cc1cc(=O)[nH]c2ccc(N(CC(F)(F)F)CC(F)(F)F)cc12,-0.146128035678238
324
+ O=c1ccc2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1,-1.380211241711606
325
+ CC(=O)C(C)N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1,-0.4913616938342727
326
+ O=c1cc(C(F)(F)F)c2cc(N(Cc3ccoc3)CC(F)(F)F)ccc2[nH]1,-1.146128035678238
327
+ O=C(N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1)C(F)(F)F,-3.0
328
+ CCOC(=O)CN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1,-1.2787536009528289
329
+ O=c1cc(C(F)(F)F)c2cc(N(Cc3cccs3)CC(F)(F)F)ccc2[nH]1,-1.7853298350107671
330
+ O=c1cc(C(F)(F)F)c2cc(N(Cc3ccccc3)CC(F)(F)F)ccc2[nH]1,-1.8976270912904416
331
+ O=c1cc(C(F)(F)F)c2cc(N(CCO)CC(F)(F)F)ccc2[nH]1,-0.8195439355418687
332
+ O=c1cc(C(F)(F)F)c2cc(N(CC(F)(F)F)CC(F)(F)C(F)(F)F)ccc2[nH]1,-1.4913616938342726
333
+ O=c1cc(C(F)(F)F)c2cc(N(CCC(F)(F)F)CC(F)(F)F)ccc2[nH]1,-2.0644579892269186
334
+ O=c1cc(C(F)(F)F)c2cc(N(CC(Cl)Cl)CC(F)(F)F)ccc2[nH]1,-0.7781512503836436
335
+ O=c1cc(C(F)(F)F)c2cc(N(CCCl)CC(F)(F)F)ccc2[nH]1,-0.414973347970818
336
+ O=c1cc(C(F)(F)F)c2cc(N(CC(F)F)CC(F)(F)F)ccc2[nH]1,-0.2304489213782739
337
+ CCC(C)N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1,-1.462397997898956
338
+ CC(C)(C)CCN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1,-2.385606273598312
339
+ CC(C)(C)CN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1,-1.0791812460476249
340
+ CC(C)N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1,-0.4623979978989561
341
+ CCCCN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1,-1.5185139398778875
342
+ CCCN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1,-1.0791812460476249
343
+ CN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1,-0.9542425094393248
344
+ O=c1cc(C(F)(F)F)c2cc(N(CC(F)F)CC(F)(F)Cl)ccc2[nH]1,-0.3617278360175928
345
+ O=c1cc(C(F)(F)F)c2cc(N(CC(F)F)CC(F)F)ccc2[nH]1,0.3010299956639812
346
+ COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(O)c1)O2)C(C)=CC(C)(C)N3,-2.9590413923210934
347
+ COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(C)c1)O2)C(C)=CC(C)(C)N3,-2.7558748556724915
348
+ COCOCc1cc(F)ccc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,-2.7993405494535817
349
+ COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccc(F)cc1CO)O2)C(C)=CC(C)(C)N3,-2.845098040014257
350
+ CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,0.6020599913279624
351
+ COC(=O)[C@@H]1[C@H](O)CCN1S(=O)(=O)c1ccc(C#N)c(Cl)c1C,-1.5563025007672873
352
+ Cc1c(N2C(C)[C@@H]3[C@@H](O)CCN3S2(=O)=O)ccc(C#N)c1Cl,-1.3010299956639813
353
+ Cc1c(N2C(=O)[C@@H]3C[C@H](O)CN3S2(=O)=O)ccc(C#N)c1Cl,-1.6434526764861874
354
+ Cc1c(N2C(=O)[C@]3(C)[C@H](O)CCN3S2(=O)=O)ccc(C#N)c1Cl,-0.9138138523837168
355
+ CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21,-1.5954962218255742
356
+ COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)C2C1C1CC[C@@]3(CCC(=O)O3)[C@@]1(C)[C@H]1O[C@@H]21,-3.948999454026953
357
+ CC12CCC(C)(O1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])c4c(Br)cccc34)C(=O)[C@@H]12,-1.230448921378274
358
+ CC12CCC(C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)n4nccc34)C(=O)[C@@H]12,-1.255272505103306
359
+ CC12CCC(C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c4nsnc34)C(=O)[C@@H]12,-0.4771212547196624
360
+ CC12CCC(C)(O1)[C@@H]1C(=O)N(c3c(N)ccc4nccn34)C(=O)[C@@H]12,-1.4313637641589874
361
+ CC12CCC(C)(O1)[C@@H]1C(=O)N(c3c(N)ccc4ncsc34)C(=O)[C@@H]12,-1.230448921378274
362
+ COc1cc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C)CCC3(C)O2)ccc1-c1cnco1,-1.0791812460476249
363
+ CC12CCC(C)(O1)[C@@H]1C(=O)N(c3cnc(C#N)c(Cl)c3)C(=O)[C@@H]12,-0.6020599913279624
364
+ CC12CCC(C)(O1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])c(C(F)(F)F)c3)C(=O)[C@@H]12,-1.230448921378274
365
+ CC12CCC(C)(O1)[C@@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]12,-0.4771212547196624
366
+ CSc1cc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C)CCC3(C)O2)ccc1C#N,-0.4771212547196624
367
+ CC12CCC(C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(I)c3)C(=O)[C@@H]12,-0.0
368
+ CC12CCC(C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-1.230448921378274
369
+ CC12CCC(C)(O1)[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12,-1.6127838567197357
370
+ CC12CCC(O1)[C@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12,-2.6127838567197355
371
+ O=C1[C@@H]2C3CCC(O3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1,-3.612783856719735
372
+ N#Cc1ccc(N2C(=O)[C@@H]3C4CCC(O4)[C@@H]3C2=O)cc1C(F)(F)F,-3.0681858617461617
373
+ O=C1[C@@H]2C3CCC(O3)[C@@H]2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1,-3.0453229787866576
374
+ O=C1[C@@H]2C3CCC(O3)[C@@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1,-2.840106094456758
375
+ Cc1cc(N2C(=O)[C@@H]3C4CCC(O4)[C@@H]3C2=O)ccc1Cl,-1.8864907251724816
376
+ Cc1ccc(N2C(=O)[C@@H]3C4CCC(O4)[C@@H]3C2=O)cc1Cl,-2.686636269262294
377
+ O=C1[C@@H]2C3CCC(O3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1,-2.576341350205793
378
+ O=C1[C@@H]2C3CCC(O3)[C@@H]2C(=O)N1c1ccc(I)c(Cl)c1,-2.3443922736851106
379
+ O=C1[C@@H]2C3CCC(O3)[C@@H]2C(=O)N1c1ccc(Br)c2ccccc12,-1.7242758696007892
380
+ O=C1[C@@H]2C3CCC(O3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12,-0.4771212547196624
381
+ O=C1[C@H]2C3CCC(C3)N2C(=O)N1c1cccc(C(F)(F)F)c1,-1.3222192947339193
382
+ COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(C)c1F)O2)C(C)=CC(C)(C)N3,-2.9590413923210934
383
+ CSCC[C@@H]1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F,-0.380211241711606
384
+ O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@@H](CC(F)(F)F)N3CC(F)(F)F,-1.255272505103306
385
+ O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCC(C(F)F)N3CC(F)(F)F,-0.8195439355418687
386
+ N#CCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F,-1.255272505103306
387
+ Cc1cc(=O)[nH]c2ccc3c4cc(F)ccc4oc(=O)c3c12,-3.0
388
+ COc1cccc2c1-c1ccc3[nH]c(=O)cc(C(F)(F)F)c3c1OC2,-1.4313637641589874
389
+ O=c1cc(C(F)(F)F)c2c3c(ccc2[nH]1)-c1ccccc1CO3,-0.9030899869919436
390
+ O=c1cc(C(F)(F)F)c2c(ccc3c2oc(=O)c2cccc(O)c23)[nH]1,-0.4771212547196624
391
+ COc1cccc2c(=O)oc3c(ccc4[nH]c(=O)cc(C(F)(F)F)c43)c12,-1.6989700043360187
392
+ O=c1cc(C(F)(F)F)c2c3c(ccc2[nH]1)-c1c(O)cccc1OC3,-0.1139433523068367
393
+ COc1cccc2c1-c1ccc3[nH]c(=O)cc(C(F)(F)F)c3c1CO2,-1.041392685158225
394
+ C=CCC1Oc2cccc(OC)c2-c2ccc3[nH]c(=O)cc(C)c3c21,-3.2022157758011316
395
+ COc1cccc2c1-c1ccc3[nH]c(=O)cc(C)c3c1C(C)O2,-2.3979400086720375
396
+ COc1cccc2c1-c1ccc3[nH]c(=O)cc(C)c3c1C(OC)O2,-3.3703280077795106
397
+ COc1cccc2c1-c1ccc3[nH]c(=O)cc(C)c3c1C(O)O2,-3.113943352306837
398
+ COc1c(O)ccc2c1-c1ccc3[nH]c(=O)cc(C)c3c1CO2,-0.6989700043360189
399
+ Cc1cc(=O)[nH]c2ccc3c(c12)COc1cccc(CO)c1-3,-1.414973347970818
400
+ COc1cccc2c1-c1ccc3[nH]c(=O)cc(C)c3c1CO2,-1.7708520116421442
401
+ COc1c(OC(C)C)ccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C)c43)c12,-1.3222192947339193
402
+ CCOc1ccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C)c43)c2c1OC,-1.792391689498254
403
+ COc1c(C(=O)OC(F)(F)F)ccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C)c43)c12,-1.0
404
+ COc1c(O)ccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C)c43)c12,-0.6020599913279624
405
+ Cc1cc(=O)[nH]c2ccc3c4c(C(=O)OC(C)(C)C)cccc4oc(=O)c3c12,-0.9395192526186184
406
+ COc1cccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C)c43)c12,-1.4471580313422192
407
+ COc1ccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C)c43)c2c1,-2.785329835010767
408
+ Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C,-1.7558748556724917
409
+ COc1ccc2cc[nH]c2c1-c1cc(C)c2c(c1Cl)C(C)CC(C)(C)N2,-3.1760912590556813
410
+ Cc1cc(-c2cc(F)c(F)c3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C,-1.6989700043360187
411
+ Cc1cc(-c2ccc(F)c3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C,-2.8920946026904804
412
+ O=C(c1cccc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)c1)N1CCCC1,-2.568201724066995
413
+ O=C(c1ccc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1)N1CCCC1,-2.531478917042255
414
+ Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1C(N)=O,-2.342422680822206
415
+ Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1CO,-2.230448921378274
416
+ CC(=O)c1ccc(N(Cc2ccccc2)c2cc(C(=O)N3CCCC3)n(C)c2)cc1,-2.130333768495006
417
+ Cn1cc(N(Cc2ccccc2)c2ccccc2[N+](=O)[O-])cc1C(=O)N1CCCC1,-3.113943352306837
418
+ Cn1cc(N(CC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1,-2.716003343634799
419
+ CC(C)N(c1ccc([N+](=O)[O-])cc1)c1cc(C(=O)N2CCCC2)n(C)c1,-3.531478917042255
420
+ CCN(c1ccc([N+](=O)[O-])cc1)c1cc(C(=O)N2CCCC2)n(C)c1,-3.3010299956639813
421
+ CN(c1ccc([N+](=O)[O-])cc1)c1cc(C(=O)N2CCCC2)n(C)c1,-3.5563025007672873
422
+ Cc1cc(C)cc(N(Cc2ccc(CO)cc2)c2cc(C(=O)N3CCCC3)n(C)c2)c1,-3.342422680822206
423
+ Cc1cc(C)cc(N(Cc2ccc(O)cc2)c2cc(C(=O)N3CCCC3)n(C)c2)c1,-2.838849090737255
424
+ Cc1cc(C)cc(N(Cc2ccccc2)c2cc(C(=O)N3CCCC3)n(C)c2)c1,-2.5440680443502757
425
+ Cc1cc(C)cc(N(CC2CCCCC2)c2cc(C(=O)N3CCCC3)n(C)c2)c1,-2.690196080028514
426
+ Cc1cc(C)cc(N(c2cc(C(=O)N3CCCC3)n(C)c2)C(C)C)c1,-3.4313637641589874
427
+ CCN(c1cc(C)cc(C)c1)c1cc(C(=O)N2CCCC2)n(C)c1,-3.4313637641589874
428
+ Cc1cc(C)cc(N(C)c2cc(C(=O)N3CCCC3)n(C)c2)c1,-3.785329835010767
429
+ Cn1cc(Nc2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1,-3.690196080028514
430
+ Cc1cc(C)cc(Nc2cc(C(=O)N3CCCC3)n(C)c2)c1,-3.4913616938342726
431
+ Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCc2ccccc21,-0.9542425094393248
432
+ Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1C(=O)N1CCCC1,-1.6901960800285136
433
+ C[C@@]1(C(=O)Nc2nccs2)CC2c3ccccc3C1c1ccccc12,-3.869231719730976
434
+ CC12CC(C)(C(=O)Nc3nccs3)C(c3ccccc31)c1ccccc12,-3.462397997898956
435
+ CC12CC(C)(C(=O)Nc3nncs3)C(c3ccccc31)c1ccccc12,-3.9684829485539352
436
+ Cc1c(/N=C2\O[C@@H](C(C)C)[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl,0.1549019599857432
437
+ Cc1c(/N=C2\NC[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl,-1.0
438
+ Cc1c(/N=C2\N(C)C[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl,-0.2787536009528289
439
+ Cc1c(/N=C2\N(C(N)=O)C[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl,-1.2787536009528289
440
+ Cc1c(N2C(NC#N)N3CC[C@H](O)[C@H]3[C@@H]2C)ccc(C#N)c1Cl,-1.230448921378274
441
+ C[C@](O)(CSc1ccc(NC(=O)CCl)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,-0.2174839442139062
442
+ CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1,-0.6020599913279624
443
+ C[C@](O)(COc1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,-0.785329835010767
444
+ C[C@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,-0.2304489213782739
445
+ C[C@@]1(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CC(C(F)(F)F)=NN1,-2.7993405494535817
446
+ N#Cc1ccc(N2[C@H]3CC[C@@H]2C[C@H](O)C3)c2ccccc12,-0.6989700043360189
447
+ CN(C)C1CC(C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21,-1.173186268412274
448
+ C=C[C@@](O)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F,-0.041392685158225
449
+ CC(C)CNc1cc(CCc2cccc3ccccc23)nc(NCc2cccc3ccccc23)n1,-3.1760912590556813
450
+ Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccsc2)cc1,-1.0170333392987805
451
+ N#Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccsc2)cc1,-0.3617278360175928
452
+ Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1,-1.255272505103306
453
+ COc1ccc(NC(CC(=O)c2ccc(C)cc2)c2ccccc2)cc1,-3.6554265877459184
454
+ COc1cc(C(CC(=O)c2ccc(C)cc2)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC,-2.690196080028514
455
+ COc1cc(C(CC(=O)c2cccc(C)c2)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC,-3.184975190698261
456
+ COc1cc(C(CC(=O)c2cccc(F)c2)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC,-3.5021538928713607
457
+ Cc1cccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)c1,-1.8129133566428557
458
+ O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1cccc(F)c1,-1.7075701760979365
459
+ O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1cccc(Cl)c1,-2.041392685158225
460
+ O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1cccc(Br)c1,-2.093421685162235
461
+ O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccccc1,-1.7993405494535817
462
+ O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(F)cc1,-1.4771212547196624
463
+ O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(Cl)cc1,-1.255272505103306
464
+ O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(Br)cc1,-1.591064607026499
465
+ O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(-c2ccccc2)cc1,-2.6201360549737576
466
+ O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(C2CCCCC2)cc1,-3.004321373782642
467
+ O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(N2CCOCC2)cc1,-2.45178643552429
468
+ O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1)c1cccc(Cl)c1,-2.69284691927723
469
+ O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1cccc(F)c1,-3.118595365223762
470
+ N#Cc1cccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)c1,-2.945960703577569
471
+ COc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)cc1,-2.505149978319906
472
+ O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1,-2.803457115648414
473
+ Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)C2CCCCC2)cc1,-2.060697840353612
474
+ COc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)C2CCCCC2)cc1,-1.568201724066995
475
+ O=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(Br)cc1,-1.5440680443502757
476
+ O=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(Cl)cc1,-1.6532125137753435
477
+ O=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(F)cc1,-1.806179973983887
478
+ O=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1cccc(F)c1,-1.806179973983887
479
+ COc1cccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)C2CCCCC2)c1,-2.6085260335771943
480
+ O=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(Cl)c(Cl)c1,-2.146128035678238
481
+ O=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccccc1,-1.869231719730976
482
+ Cc1ccc(C(=O)CC(Nc2cccc([N+](=O)[O-])c2)c2cccc(F)c2)cc1,-2.307496037913213
483
+ Cc1ccc(C(=O)CC(Nc2ccc(F)cc2)c2cccc(F)c2)cc1,-2.507855871695831
484
+ Cc1ccc(C(=O)CC(Nc2ccc(F)c(F)c2)c2cccc(F)c2)cc1,-3.0842186867392387
485
+ C[C@]12CNC[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-1.3222192947339193
486
+ CN1C(=O)[C@@]2(C)O[C@@](C)(C1=O)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-1.3010299956639813
487
+ C[C@@]12O[C@@](C)(C(=O)N(CC3CC3)C1=O)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-1.6989700043360187
488
+ CC(C)[N+]1([O-])C(=O)[C@@]2(C)O[C@@](C)(C1=O)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-3.5563025007672873
489
+ CC(C)N1C(=O)[C@@]2(C)O[C@@](C)(C1=O)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-1.146128035678238
490
+ C[C@]12CN(O)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-1.568201724066995
491
+ CON1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-0.568201724066995
492
+ CCCN1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-1.146128035678238
493
+ CCC(=O)N1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-1.9242792860618816
494
+ CC(C)C(=O)N1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-1.591064607026499
495
+ C[C@]12CN(C(=O)C3CC3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-1.5563025007672873
496
+ C[C@]12CN(C(=O)c3ccccc3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-1.3617278360175928
497
+ CCOC(=O)N1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-0.7558748556724915
498
+ CCCOC(=O)N1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-0.8195439355418687
499
+ CC(C)OC(=O)N1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-1.041392685158225
500
+ CCNC(=O)N1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-2.24551266781415
501
+ CC(C)NC(=O)N1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-1.9912260756924949
502
+ C[C@]12CN(C(=O)Nc3ccccc3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-1.6020599913279625
503
+ C[C@]12CN(C(=O)Nc3ccc(F)cc3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-1.462397997898956
504
+ C[C@]12CN(S(C)(=O)=O)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-1.7481880270062005
505
+ CCS(=O)(=O)N1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-1.2041199826559248
506
+ C[C@]12CN(S(=O)(=O)c3ccccc3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-1.0791812460476249
507
+ C[C@]12CN(S(=O)(=O)c3ccc(F)cc3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-1.505149978319906
508
+ C[C@]12CN(S(=O)(=O)c3ccccn3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-1.968482948553935
509
+ C[C@]12CN(c3cccc(C(N)=O)c3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-0.9542425094393248
510
+ C[C@]12CN(c3cccc(S(N)(=O)=O)c3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-1.3424226808222062
511
+ C[C@]12CN(c3cccc(S(C)(=O)=O)c3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-0.9731278535996988
512
+ C[C@]12CN(c3cc(Cl)ncn3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-0.5440680443502757
513
+ C[C@]12CN(c3ncccn3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-0.785329835010767
514
+ Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(O)C2(C)C,-2.9614210940664485
515
+ CC(C)n1cc(-c2ccc(C#N)c(F)c2)c2ccc(NS(C)(=O)=O)cc21,-2.8115750058705933
516
+ COc1cc(-c2cn(C(C)C)c3cc(NS(C)(=O)=O)ccc23)ccc1C#N,-2.690196080028514
517
+ Cc1cc(-c2cn(C(C)C)c3cc(NS(C)(=O)=O)ccc23)ccc1C#N,-2.6053050461411096
518
+ CCn1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21,-3.413299764081252
519
+ C[C@](c1ccc(F)cc1F)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1,-2.829946695941636
520
+ COc1ccc(C(c2ccccc2)c2c[nH]c3ccccc23)cc1,-1.838219221907626
521
+ Cc1c(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)O)ccc(C#N)c1Cl,-0.8450980400142568
522
+ C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,-1.462397997898956
523
+ C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1O,-3.155336037465062
524
+ CCO/N=C1/c2c(cc(F)c(-c3cccc4c(C)c[nH]c34)c2F)NC(C)(C)C1O,-2.633468455579586
525
+ CO/N=C1/c2c(cc(F)c(-c3cccc4c(C)c[nH]c34)c2F)NC(C)(C)C1O,-3.447158031342219
526
+ Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OC(C)(C)CO)CC(C)(C)N4)cccc12,-2.462397997898956
527
+ Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OC(C)C)CC(C)(C)N4)cccc12,-3.1760912590556813
528
+ CC1(C)C/C(=N\OC(C)(C)C)c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)N1,-1.9542425094393248
529
+ Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OC(C)(C)C)CC(C)(C)N4)cccc12,-3.0
530
+ C[C@](O)(CS(=O)(=O)c1cccc2ccccc12)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,-3.3010299956639813
531
+ C[C@](O)(CS(=O)(=O)c1ccccc1Cc1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,-3.3010299956639813
532
+ C[C@](O)(CS(=O)(=O)c1ccccc1-c1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,-3.3010299956639813
533
+ CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)cc1,-3.024485667699167
534
+ CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)c(F)c1,-3.0145205387579237
535
+ CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)c(Br)c1,-2.568201724066995
536
+ CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc(O)c(F)c1,-2.996949248495381
537
+ CC(C)(C(=O)Nc1nccs1)[C@H]1c2ccccc2Oc2cc(O)ccc21,-3.3694014136966244
538
+ CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2cc(O)ccc21,-2.842609239610562
539
+ O=c1[nH]c2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc2n1[C@H]1C[C@H]2COCCN2C1,-3.0681858617461617
540
+ CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1,-3.342422680822206
541
+ CC(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1,-2.385606273598312
542
+ CCCC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)C(=O)Nc1nncs1,-3.400192488592576
543
+ C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,-3.1492191126553797
544
+ CS(=O)(=O)Nc1cccc(C=C2c3ccccc3CCc3ccccc32)c1,-2.621176281775035
545
+ C/C(=C1/c2ccccc2COc2ccccc21)c1cccc(NS(C)(=O)=O)c1,-0.7767011839884108
546
+ CC/C(=C1/c2ccccc2COc2ccccc21)c1cccc(NS(C)(=O)=O)c1,-0.9885589568786156
547
+ CC/C(=C1\c2ccccc2OCc2cccc(OC)c21)c1cccc(NS(C)(=O)=O)c1,-2.3783979009481375
548
+ CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O,-3.361727836017593
549
+ CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O,-3.4771212547196626
550
+ CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O,-3.4771212547196626
551
+ CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O,-3.845098040014257
552
+ CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O,-3.6020599913279625
553
+ CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O,-3.4771212547196626
554
+ CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O,-2.3010299956639813
555
+ CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O,-3.146128035678238
556
+ CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O,-4.079181246047625
557
+ CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O,-3.4771212547196626
558
+ CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O,-3.230448921378274
559
+ CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O,-3.3010299956639813
560
+ CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O,-3.4771212547196626
561
+ CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O,-4.748188027006201
562
+ CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O,-4.041392685158225
563
+ CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1Cl)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O,-2.6020599913279625
564
+ CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1Cl)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O,-3.342422680822206
565
+ CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O,-3.5563025007672873
566
+ CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O,-3.612783856719735
567
+ CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O,-3.4313637641589874
568
+ CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O,-3.3979400086720375
569
+ CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O,-4.0
570
+ CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O,-4.113943352306837
571
+ CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O,-3.278753600952829
572
+ CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O,-3.322219294733919
573
+ CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O,-3.322219294733919
574
+ CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O,-3.113943352306837
575
+ CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O,-3.612783856719735
576
+ CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCOCC3)cc1F,-2.1007150865730817
577
+ N#Cc1ccc(N2C(=O)[C@]3(CCOC3)N(c3ccc(C(N)=O)c(F)c3)C2=S)cc1C(F)(F)F,-1.14921911265538
578
+ COC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@]23CCOC3)cc1F,-1.0755469613925308
579
+ CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)CO)cc1F,-1.6364878963533651
580
+ CNC(=O)c1ccc(N2CCC(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C2=S)cc1F,-2.7601207852645677
581
+ CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(COC)COC)cc1F,-2.7668588110214176
582
+ CCOC(=O)CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(=O)NC)c(F)c1,-2.3727279408855955
583
+ CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)COCc2ccccc2)cc1F,-2.7113853790984517
584
+ CCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,-1.6020599913279625
585
+ COc1cc(F)ccc1-c1c(CN(C)Cc2ccccc2)[nH]c2c(NS(C)(=O)=O)cc(C(C)C)cc12,-2.3654879848909
586
+ COc1cc(F)ccc1-c1c(CN(C)Cc2ccccc2)[nH]c2c(N)cc(F)cc12,-3.617000341120899
587
+ COc1ccc(F)cc1-c1c[nH]c2c(NC(C)=O)cccc12,-3.786751422145562
588
+ COc1cc(NS(C)(=O)=O)c2[nH]c(C)c(-c3ccccc3)c2c1,-3.6085260335771943
589
+ COc1cc(NS(C)(=O)=O)c2[nH]c(C)c(-c3cc(F)ccc3OC)c2c1,-3.0492180226701815
590
+ CS(=O)(=O)Nc1cccc2cc[nH]c12,-2.550228353055094
591
+ COc1cc(F)ccc1-c1c(CN(C)Cc2ccccc2)[nH]c2c(NS(C)(=O)=O)cc(C(C)(C)C)cc12,-2.3636119798921444
592
+ COc1cc(F)ccc1-c1c(Cc2ccccc2)[nH]c2c(NS(C)(=O)=O)cc(C(C)C)cc12,-2.835056101720116
593
+ COc1ccc(F)cc1-c1c(-c2ccccc2)[nH]c2c(NS(C)(=O)=O)cccc12,-2.9566485792052033
594
+ COc1cc(F)ccc1-c1c(C)[nH]c2c(NS(C)(=O)=O)cc(F)cc12,-3.05307844348342
595
+ COc1ccc(Cl)cc1-c1c[nH]c2c(NS(C)(=O)=O)cccc12,-2.8432327780980096
596
+ CS(=O)(=O)Nc1cccc2c(-c3cccc(Cl)c3)c[nH]c12,-1.9590413923210936
597
+ COc1ccccc1-c1c[nH]c2c(NS(C)(=O)=O)cccc12,-2.603144372620182
598
+ CS(=O)(=O)Nc1cccc2c(-c3ccc(F)cc3)c[nH]c12,-2.6954816764901977
599
+ C[C@@]12C[C@@H](C(=O)O)[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-3.204119982655925
600
+ CC(C)OC(=O)[C@@H]1C[C@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-1.3617278360175928
601
+ CN(C(=O)[C@@H]1C[C@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12)c1ccccc1,-1.6989700043360187
602
+ C[C@@]12C[C@@H](N)[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-1.4913616938342726
603
+ CCC(=O)N[C@@H]1C[C@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-0.4771212547196624
604
+ CNS(=O)(=O)N[C@@H]1C[C@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-1.6989700043360187
605
+ CC(C)NC(=O)N[C@@H]1C[C@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-1.4913616938342726
606
+ CN1CCN(OC(=O)N[C@@H]2C[C@]3(C)O[C@]2(C)[C@@H]2C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)[C@@H]23)CC1,-0.8450980400142568
607
+ C[C@@]12C[C@@H](NS(C)(=O)=O)[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-1.0791812460476249
608
+ C[C@@]12C[C@@H](NS(=O)(=O)c3ccccc3)[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-1.0
609
+ C[C@@]12C[C@@H](NS(=O)(=O)c3ccccc3F)[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-0.0
610
+ C[C@@]12C[C@@H](NS(=O)(=O)c3cccnc3)[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-0.3010299956639812
611
+ CCS(=O)(=O)N[C@@H]1C[C@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,-0.2304489213782739
612
+ Cc1c(N[C@@H]2COC[C@@]2(C)O)ccc(C#N)c1Cl,-0.7168377232995244
613
+ Cc1c(N[C@@H]2CCCC[C@@]2(C)O)ccc(C#N)c1Cl,-1.2278867046136734
614
+ C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C,0.3979400086720376
615
+ CNC(=O)[C@@]12[C@H]3C[C@H](C[C@@H]3F)[C@@H]1CN(c1ccc(C#N)c(C(F)(F)F)c1)S2(=O)=O,-0.6989700043360189
616
+ CNC(=O)[C@@]12[C@@H]3CC[C@@H](C3)[C@@H]1CN(c1ccc(C#N)c(C(F)(F)F)c1)S2(=O)=O,-0.4771212547196624
617
+ N#Cc1ccc(N2C[C@H]3[C@H]4CC[C@H](C4)[C@@]3(C(N)=O)S2(=O)=O)cc1C(F)(F)F,-0.4771212547196624
618
+ C[C@@]12[C@H]3C[C@H](C[C@@H]3F)[C@@H]1CN(c1ccc(C#N)c(C(F)(F)F)c1)S2(=O)=O,-0.9030899869919436
619
+ C[C@@]12[C@H]3C[C@H](C[C@@H]3O)[C@@H]1CN(c1ccc(C#N)c(C(F)(F)F)c1)S2(=O)=O,-0.4771212547196624
620
+ N#Cc1ccc(N2C[C@H]3[C@H]4CC[C@H](C4)[C@H]3S2(=O)=O)cc1C(F)(F)F,-0.4771212547196624
621
+ N#Cc1ccc(N2C[C@H]3[C@H]4C=C[C@H](C4)[C@H]3S2(=O)=O)cc1C(F)(F)F,-1.0791812460476249
622
+ C[C@@]12[C@@H]3CC[C@@H](C3)[C@@H]1CN(c1ccc(C#N)c(C(F)(F)F)c1)S2(=O)=O,-0.4771212547196624
623
+ C[C@@]12[C@@H]3C=C[C@@H](C3)[C@@H]1CN(c1ccc(C#N)c(C(F)(F)F)c1)S2(=O)=O,-0.3010299956639812
624
+ C[C@@]12[C@@H]3CC[C@@H](C3=O)[C@@H]1CN(c1ccc(C#N)c(C(F)(F)F)c1)S2(=O)=O,-0.9030899869919436
625
+ C[C@@]12[C@H]3C[C@H]([C@H](O)C3)[C@@H]1CN(c1ccc(C#N)c(C(F)(F)F)c1)S2(=O)=O,-1.4471580313422192
626
+ CC1(C)CCc2cc3c(cc2N1)NC(C#N)C=C3C(F)(F)F,-1.3424226808222062
627
+ CC1(C)CCc2cc3c(cc2N1)NC(F)C=C3C(F)(F)F,-1.041392685158225
628
+ C[C@](O)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,-0.5797835966168101
629
+ C[C@](O)(CN1CCc2cc(F)c(-c3ccccc3)cc21)C(=O)Nc1ccc(C#N)c(Cl)c1,-1.8512583487190752
630
+ C[C@](O)(CN1CCc2cc(F)c(F)cc21)C(=O)Nc1ccc(C#N)c(Cl)c1,-2.401400540781544
631
+ C[C@](O)(CN1CCc2ccc(F)cc21)C(=O)Nc1ccc(C#N)c(Cl)c1,-2.690196080028514
632
+ C[C@](O)(CN1CCc2cc(Br)ccc21)C(=O)Nc1ccc(C#N)c(Cl)c1,-2.3096301674258988
633
+ C[C@](O)(CN1CCc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(Cl)c1,-2.513217600067939
634
+ C[C@](O)(CN1CCc2c(F)cccc21)C(=O)Nc1ccc(C#N)c(Cl)c1,-2.582063362911709
635
+ C[C@](O)(CN1CCc2cc(Cl)c(F)cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,-1.8325089127062364
636
+ C[C@](O)(CN1CCc2cc(F)c(F)cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,-2.060697840353612
637
+ C[C@](O)(CN1CCc2ccc(F)cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,-2.436162647040756
638
+ C[C@](O)(CN1CCc2c(F)cccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,-2.230448921378274
639
+ C[C@](O)(Cn1cc(-c2ccccc2)c2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(Cl)c1,-2.130333768495006
640
+ C[C@](O)(Cn1ccc2cc(F)c(-c3ccccc3)cc21)C(=O)Nc1ccc(C#N)c(Cl)c1,-2.123851640967086
641
+ C[C@](O)(Cn1ccc2cccc(F)c21)C(=O)Nc1ccc(C#N)c(Cl)c1,-2.8573324964312685
642
+ C[C@](O)(Cn1ccc2ccc(F)cc21)C(=O)Nc1ccc(C#N)c(Cl)c1,-2.1931245983544616
643
+ C[C@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(Cl)c1,-2.403120521175818
644
+ C[C@](O)(Cn1ccc2c(F)cccc21)C(=O)Nc1ccc(C#N)c(Cl)c1,-2.4983105537896004
645
+ C[C@](O)(Cn1cc(F)c2ccccc21)C(=O)Nc1ccc(C#N)c(Cl)c1,-2.521138083704036
646
+ C[C@](O)(Cn1ccc2c(F)cc(-c3ccc(F)cc3)cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,-1.792391689498254
647
+ C[C@](O)(Cn1ccc2c(F)c(-c3ccccc3)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,-1.9344984512435677
648
+ C[C@](O)(Cn1ccc2c(-c3ccccc3)cccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,-1.9242792860618816
649
+ CCOC(=O)c1cn(C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c2ccccc12,-2.9978230807457256
650
+ C[C@](O)(Cn1ccc2cc(I)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,-2.4683473304121573
651
+ C[C@](O)(Cn1ccc2cc(Br)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,-2.499687082618404
652
+ C[C@](O)(Cn1ccc2cc(F)c(-c3ccccc3)cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,-2.093421685162235
653
+ Cc1cn(C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c2ccc(F)cc12,-2.737987326333431
654
+ C[C@](O)(Cn1ccc2ccc([N+](=O)[O-])cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,-1.6720978579357175
655
+ C[C@](O)(Cn1ccc2cc([N+](=O)[O-])ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,-2.6364878963533656
656
+ C[C@](O)(Cn1ccc2ccc(F)cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,-2.3263358609287517
657
+ C[C@](O)(Cn1ccc2c(F)cccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,-2.622214022966295
658
+ C[C@](O)(Cn1ccc2ccccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,-3.3180633349627615
659
+ C[C@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,-2.4265112613645754
660
+ CN(C[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccc(C#N)c(-c2ccccc2)c1,-1.8920946026904804
chembl1871_ki_splits.json ADDED
@@ -0,0 +1 @@
 
 
1
+ {"train": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 16, 18, 19, 22, 23, 24, 25, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 45, 46, 47, 48, 49, 50, 53, 55, 57, 58, 59, 60, 61, 63, 64, 65, 67, 68, 69, 70, 72, 73, 74, 75, 76, 77, 80, 81, 82, 83, 84, 85, 86, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 99, 100, 101, 102, 103, 104, 105, 107, 109, 111, 112, 113, 114, 115, 117, 118, 119, 121, 122, 123, 125, 126, 128, 129, 130, 132, 135, 136, 137, 138, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 151, 152, 153, 155, 157, 158, 159, 160, 161, 163, 164, 165, 166, 167, 168, 169, 170, 171, 174, 175, 176, 177, 178, 179, 180, 181, 182, 184, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 199, 203, 205, 207, 208, 210, 211, 214, 215, 216, 217, 218, 219, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 237, 238, 240, 241, 242, 243, 244, 245, 246, 247, 248, 251, 252, 256, 257, 259, 260, 261, 262, 265, 266, 267, 268, 269, 270, 272, 273, 275, 276, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 292, 293, 294, 295, 296, 297, 298, 299, 301, 302, 305, 306, 307, 309, 310, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 329, 330, 331, 332, 333, 334, 335, 336, 337, 339, 340, 341, 342, 344, 345, 346, 347, 349, 350, 352, 353, 354, 356, 359, 361, 362, 363, 364, 366, 367, 368, 369, 371, 372, 375, 376, 378, 379, 381, 383, 384, 385, 386, 387, 388, 389, 392, 393, 394, 395, 396, 397, 398, 400, 401, 402, 403, 405, 407, 408, 409, 410, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 423, 424, 425, 426, 427, 428, 429, 433, 436, 437, 438, 439, 440, 441, 442, 443, 444, 445, 446, 447, 450, 451, 452, 453, 455, 457, 458, 459, 460, 461, 462, 463, 464, 465, 466, 467, 469, 470, 471, 472, 474, 475, 477, 478, 479, 480, 481, 483, 485, 486, 487, 488, 490, 491, 492, 494, 495, 496, 497, 498, 499, 500, 501, 502, 503, 504, 505, 506, 507, 508, 509, 510, 511, 515, 517, 518, 519, 520, 521, 522, 523, 525, 526, 527, 528, 529, 530, 531, 532, 534, 535, 536, 537, 538, 539, 540, 541, 543, 544, 545, 546, 547, 548, 549, 550, 551, 553, 555, 556, 558, 560, 561, 562, 564, 565, 566, 567, 568, 570, 571, 572, 573, 574, 575, 576, 578, 579, 580, 581, 582, 583, 584, 585, 586, 587, 588, 589, 590, 591, 592, 593, 594, 596, 597, 598, 599, 600, 601, 602, 603, 604, 605, 606, 607, 610, 612, 613, 614, 615, 616, 618, 619, 621, 622, 623, 624, 627, 628, 629, 630, 631, 632, 634, 636, 637, 638, 640, 641, 642, 643, 644, 645, 647, 648, 649, 650, 651, 652, 654, 655, 656, 657], "test": [12, 15, 17, 20, 21, 26, 42, 51, 52, 54, 56, 62, 66, 71, 78, 79, 87, 98, 106, 108, 110, 116, 120, 124, 127, 131, 133, 134, 139, 150, 154, 156, 162, 172, 173, 183, 185, 198, 200, 201, 202, 204, 206, 209, 212, 213, 220, 236, 239, 249, 250, 253, 254, 255, 258, 263, 264, 271, 274, 277, 278, 291, 300, 303, 304, 308, 311, 328, 338, 343, 348, 351, 355, 357, 358, 360, 365, 370, 373, 374, 377, 380, 382, 390, 391, 399, 404, 406, 411, 422, 430, 431, 432, 434, 435, 448, 449, 454, 456, 468, 473, 476, 482, 484, 489, 493, 512, 513, 514, 516, 524, 533, 542, 552, 554, 557, 559, 563, 569, 577, 595, 608, 609, 611, 617, 620, 625, 626, 633, 635, 639, 646, 653, 658]}
chembl1871_ki_splits_activity.json ADDED
@@ -0,0 +1 @@
 
 
1
+ {"train": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 16, 18, 19, 22, 23, 24, 25, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 45, 46, 47, 48, 49, 50, 53, 55, 57, 58, 59, 60, 61, 63, 64, 65, 67, 68, 69, 70, 72, 73, 74, 75, 76, 77, 80, 81, 82, 83, 84, 85, 86, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 99, 100, 101, 102, 103, 104, 105, 107, 109, 111, 112, 113, 114, 115, 117, 118, 119, 121, 122, 123, 125, 126, 128, 129, 130, 132, 135, 136, 137, 138, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 151, 152, 153, 155, 157, 158, 159, 160, 161, 163, 164, 165, 166, 167, 168, 169, 170, 171, 174, 175, 176, 177, 178, 179, 180, 181, 182, 184, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 199, 203, 205, 207, 208, 210, 211, 214, 215, 216, 217, 218, 219, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 237, 238, 240, 241, 242, 243, 244, 245, 246, 247, 248, 251, 252, 256, 257, 259, 260, 261, 262, 265, 266, 267, 268, 269, 270, 272, 273, 275, 276, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 292, 293, 294, 295, 296, 297, 298, 299, 301, 302, 305, 306, 307, 309, 310, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 329, 330, 331, 332, 333, 334, 335, 336, 337, 339, 340, 341, 342, 344, 345, 346, 347, 349, 350, 352, 353, 354, 356, 359, 361, 362, 363, 364, 366, 367, 368, 369, 371, 372, 375, 376, 378, 379, 381, 383, 384, 385, 386, 387, 388, 389, 392, 393, 394, 395, 396, 397, 398, 400, 401, 402, 403, 405, 407, 408, 409, 410, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 423, 424, 425, 426, 427, 428, 429, 433, 436, 437, 438, 439, 440, 441, 442, 443, 444, 445, 446, 447, 450, 451, 452, 453, 455, 457, 458, 459, 460, 461, 462, 463, 464, 465, 466, 467, 469, 470, 471, 472, 474, 475, 477, 478, 479, 480, 481, 483, 485, 486, 487, 488, 490, 491, 492, 494, 495, 496, 497, 498, 499, 500, 501, 502, 503, 504, 505, 506, 507, 508, 509, 510, 511, 515, 517, 518, 519, 520, 521, 522, 523, 525, 526, 527, 528, 529, 530, 531, 532, 534, 535, 536, 537, 538, 539, 540, 541, 543, 544, 545, 546, 547, 548, 549, 550, 551, 553, 555, 556, 558, 560, 561, 562, 564, 565, 566, 567, 568, 570, 571, 572, 573, 574, 575, 576, 578, 579, 580, 581, 582, 583, 584, 585, 586, 587, 588, 589, 590, 591, 592, 593, 594, 596, 597, 598, 599, 600, 601, 602, 603, 604, 605, 606, 607, 610, 612, 613, 614, 615, 616, 618, 619, 621, 622, 623, 624, 627, 628, 629, 630, 631, 632, 634, 636, 637, 638, 640, 641, 642, 643, 644, 645, 647, 648, 649, 650, 651, 652, 654, 655, 656, 657], "test": [12, 17, 98, 106, 131, 173, 185, 198, 239, 253, 254, 258, 263, 271, 274, 308, 338, 348, 365, 404, 406, 448, 449, 489, 552, 554, 559, 563, 569, 577, 609, 625]}