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Datasets:
scikit-fingerprints
/
MoleculeACE_chembl4616_ec50

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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  1. README.md +47 -3
  2. chembl4616_ec50.csv +683 -0
  3. chembl4616_ec50_splits.json +1 -0
  4. chembl4616_ec50_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: ChEMBL4616 EC50
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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: chembl4616_ec50.csv
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+ ---
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+ # MoleculeACE ChEMBL4616 EC50
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+
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+ ChEMBL4616 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 half maximal effective concentration (EC50) of molecules against the Growth hormone secretagogue receptor type 1 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 | 682 |
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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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+ ‌
chembl4616_ec50.csv ADDED
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+ CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCCc2c[nH]c3ccccc23)n1CCc1c[nH]c2ccccc12,-2.146128035678238
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+ Cc1ccc(Cn2c(CCCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1,-1.0791812460476249
92
+ Cc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1,-2.7993405494535817
93
+ CCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1,-1.041392685158225
94
+ CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1Cc1ccco1,-1.3617278360175928
95
+ CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1-c1ccccc1,-1.6127838567197357
96
+ Cc1ccccc1-c1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1CC1CCCNC1,-0.8129133566428556
97
+ CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)N2CCCC2=O)CC1,-3.612783856719735
98
+ CC(C)C[C@H](NCCN)c1cccc(F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1,-1.8976270912904416
99
+ COC(=O)CCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N,-1.6334684555795866
100
+ COC(=O)CCn1nnnc1[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N,-2.3010299956639813
101
+ CCCCNC(=O)CCn1nnnc1[C@@H](CCc1ccccc1)NC(=O)C(C)(C)N,-1.6901960800285136
102
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCC(=O)NCCCc1ccccc1,-1.7708520116421442
103
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCC(=O)NCCc1ccccc1,-1.4313637641589874
104
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCC(=O)NCc1ccccc1,-1.7075701760979365
105
+ CCCCNC(=O)CCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N,-1.4771212547196624
106
+ CCCCNC(=O)CCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N,-1.6232492903979006
107
+ COC(=O)CCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N,-1.740362689494244
108
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(Cc2ccccc2NS(C)(=O)=O)n1,-2.629409599102719
109
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1Cc1ccccc1NS(C)(=O)=O,-2.591064607026499
110
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(Cc2cccc(NS(C)(=O)=O)c2)n1,-2.938519725176492
111
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1Cc1cccc(NS(C)(=O)=O)c1,-2.0644579892269186
112
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(Cc2ccc(NS(C)(=O)=O)cc2)n1,-2.993876914941211
113
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1Cc1ccc(NS(C)(=O)=O)cc1,-2.413299764081252
114
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(Cc2ccccc2)n1,-3.0492180226701815
115
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1Cc1ccccc1,-1.99563519459755
116
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(C/C=C/c2ccccc2)n1,-2.7134905430939424
117
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1C/C=C/c1ccccc1,-1.0791812460476249
118
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCc1ccccc1,-1.230448921378274
119
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(CC2Cc3ccccc3N2S(C)(=O)=O)n1,-2.7371926427047373
120
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CC1CN(S(C)(=O)=O)c2ccccc21,-2.167317334748176
121
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(CCc2ccccc2NS(C)(=O)=O)n1,-3.6138418218760697
122
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCc1ccccc1NS(C)(=O)=O,-1.8260748027008264
123
+ COC(=O)C(c1ccccc1)n1nnc([C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)n1,-3.5010592622177517
124
+ COC(=O)C(c1ccccc1)n1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N,-1.3010299956639813
125
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(CCc2cc3ccccc3n2S(C)(=O)=O)n1,-2.1760912590556813
126
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCc1cc2ccccc2n1S(C)(=O)=O,-0.6020599913279624
127
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(CCCc2ccccc2NS(C)(=O)=O)n1,-2.0293837776852097
128
+ CN(c1ccccc1CCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N)S(C)(=O)=O,-1.146128035678238
129
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCC#N,-1.4771212547196624
130
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(CC#N)n1,-3.1818435879447726
131
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CC#N,-1.462397997898956
132
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(CCCCC#N)n1,-3.269512944217916
133
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCCC#N,-1.5440680443502757
134
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCCCNC(=O)OCc1ccccc1,-1.0
135
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCc1nnn[nH]1,-2.5403294747908736
136
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCCCNS(C)(=O)=O,-1.8750612633917
137
+ COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C3CCCCC3)=NNC2CCc2ccccc2)cc1,-2.591064607026499
138
+ CCc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C3CNCCN3)=NNC2CCc2ccccc2)cc1,-2.155336037465062
139
+ COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C3CNCCN3)=NNC2CCc2ccccc2)c(OC)c1,-1.292256071356476
140
+ COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C3CNCCN3)=NNC2CCc2ccccc2)cc1,-1.0791812460476249
141
+ COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C3CNCCN3)=NNC2CCc2c[nH]c3ccccc23)cc1,-0.9395192526186184
142
+ O=C(N[C@H](Cc1c[nH]c2ccccc12)C1=NNC(CCc2ccccc2)N1Cc1ccco1)C1CCNCC1,-2.2624510897304293
143
+ COc1ccc(N2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C3CCNCC3)=NNC2CCc2ccccc2)c(OC)c1,-1.146128035678238
144
+ CCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCNCC2)cc1,-0.8864907251724818
145
+ CCc1ccc(-n2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCNCC2)cc1,-1.1760912590556811
146
+ O=C(N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1-c1ccccc1)C1CCNCC1,-0.3617278360175928
147
+ O=C(N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1Cc1ccccc1)C1CCNCC1,-0.7323937598229685
148
+ COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C3CCNCC3)=NNC2CCc2ccccc2)c(OC)c1,-0.785329835010767
149
+ COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCNCC2)c(OC)c1,0.2218487496163563
150
+ COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C3CCNCC3)=NNC2CCc2ccccc2)cc1,-0.2041199826559248
151
+ COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCNC2)cc1,-1.5563025007672873
152
+ COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCNC2)cc1,-0.3979400086720376
153
+ O=C(N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1Cc1ccccc1)C1CCCNC1,-0.99563519459755
154
+ COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCCNC2)c(OC)c1,-0.724275869600789
155
+ COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)CCN)=NNC2CCc2ccccc2)cc1,-2.4082399653118496
156
+ COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NCCN)c(OC)c1,-2.4456042032735974
157
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCO,-0.2810333672477275
158
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCn1ccnc1,-1.656098202012832
159
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NC[C@H]1CCCO1,-0.9777236052888476
160
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCc1cccc(O)c1,-0.8976270912904414
161
+ CC(=O)N[C@@H]1CCN(C(=O)OCCn2nnnc2[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)C1,-0.5185139398778874
162
+ CC(=O)NCCCCNC(=O)OCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N,-1.916453948549925
163
+ CC1(O)CCN(C(=O)OCCn2nnnc2[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)C1,-1.0043213737826426
164
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)N1CC[C@@H](O)C1,-0.0
165
+ CN(CCCCO)C(=O)OCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N,-0.5797835966168101
166
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCCO,-1.1643528557844371
167
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCO,-0.7403626894942439
168
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCO,-0.4771212547196624
169
+ CC(C)C[C@H](NC(=O)CCN(C)C)c1cc(Cl)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1,-2.8573324964312685
170
+ CNC(C)(C)C/C=C/C(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)CCc1ccccc1,-0.4785664955938433
171
+ NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)C1CCNCC1)c1ccccc1,0.5514482607984219
172
+ O=C(N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CO)Cc1ccc2ccccc2c1)C1CCNCC1,-0.2576785748691845
173
+ O=C(N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12)C1CCNCC1,-1.0
174
+ NCCCCNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)C1CCNCC1,-1.2301933788690456
175
+ CCN(CC)CCN1C(=O)[C@@](O)(c2ccc3ccccc3c2)c2c1cc(C(N)=O)cc2C(F)(F)F,-1.2576785748691846
176
+ CCN(CC)CCN1C(=O)[C@@](O)(c2ccc3ccccc3c2)c2c1cc(C#CCCC(=O)N(C)C)cc2C(F)(F)F,-1.4785664955938431
177
+ CCN(CC)CCN1C(=O)[C@@](O)(c2ccc3ccccc3c2)c2c1cc(C#CCCC(=O)N1CCOCC1)cc2C(F)(F)F,-1.4785664955938431
178
+ CCN(CC)CCN1C(=O)[C@@](O)(c2ccc3ccccc3c2)c2c(Br)cccc21,-1.8882356732705672
179
+ CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCN(c2ccccc2NS(=O)(=O)CC(=O)O)CC1,-0.3608772971020396
180
+ COC(=O)CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](CCCc2ccccc2)NC(=O)C(C)(C)N)CC1,-0.6516171740949619
181
+ CC(C)S(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](CCCc2ccccc2)NC(=O)C(C)(C)N)CC1,-0.4485517392015781
182
+ CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCN(c2ccccc2NS(C)(=O)=O)CC1,-0.7996850909091004
183
+ NCC(O)CNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)CCCN1C(=O)CCSc2ccccc21,-0.1753668310613489
184
+ NCCNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)CCN1C(=O)CCS(=O)(=O)c2ccccc21,-0.9037951427410352
185
+ CCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1,0.0984599495664974
186
+ CCOc1ccc(CC(=O)N2CCc3cc(OC)c(N4C[C@H](C)N(C)[C@H](C)C4)cc32)cc1Cl,-2.200001865406602
187
+ COc1cc2c(cc1N1CCNC(C)(C)C1)N(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2,-1.2000292665537704
188
+ COc1cc2c(cc1N1CCNCC1)N(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2,-1.8000293592441343
189
+ COc1cc2c(cc1N1C[C@H](C)N[C@H](C)C1)N(S(=O)(=O)c1ccc(-c3ccon3)s1)CC2,-0.4000196350651585
190
+ COc1cc2c(cc1N1C[C@H](C)N[C@H](C)C1)N(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2,0.7999707334462297
191
+ COc1cc2c(cc1N1C[C@H](C)N[C@H](C)C1)N(S(=O)(=O)c1cccc(-c3ccccn3)c1)CC2,-1.299942900022767
192
+ COc1cc2c(cc1N1C[C@H](C)N[C@H](C)C1)N(S(=O)(=O)c1ccc(-c3ccccn3)cc1)CC2,0.700057099977233
193
+ COc1cc2c(cc1N1C[C@H](C)N[C@H](C)C1)N(S(=O)(=O)CCc1ccccc1Cl)CC2,-0.7000110623221123
194
+ COc1cc2c(cc1N1C[C@H](C)N[C@H](C)C1)N(S(=O)(=O)Cc1cccc(I)c1)CC2,-1.4999618655961902
195
+ COc1cc2c(cc1N1C[C@H](C)N[C@H](C)C1)N(S(=O)(=O)c1ccc3ccccc3c1)CC2,0.2999889376778876
196
+ COc1cc2c(cc1N1C[C@H](C)N(C)[C@H](C)C1)N(S(=O)(=O)c1ccc3ccccc3c1)CC2,-1.599992177584098
197
+ COc1cc2c(cc1N1C[C@H](C)N(C)[C@H](C)C1)N(S(=O)(=O)c1cccc(Br)c1)CC2,-2.099991233544684
198
+ COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](NC(=O)c2ccccc2)c2c[nH]c3ccccc23)c(OC)c1,-1.2041199826559248
199
+ Cc1noc(C)c1-c1ccccc1COC[C@@H](NC(=O)C(C)(C)N)c1nnnn1CCOC(=O)NCCCCO,-0.0170333392987803
200
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1-c1cccnc1)c1nnnn1CCOC(=O)NCCCCO,-0.0718820073061253
201
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1-c1ccccc1)c1nnnn1CCOC(=O)NCCCCO,0.4685210829577448
202
+ CC(C)(N)C(=O)N[C@H](COCC1CCCCC1)c1nnnn1CCOC(=O)NCCCCO,-0.220108088040055
203
+ COc1ccccc1COC[C@@H](NC(=O)C(C)(C)N)c1nnnn1CCOC(=O)NCCCCO,-0.0453229787866574
204
+ Cc1ccccc1COC[C@@H](NC(=O)C(C)(C)N)c1nnnn1CCOC(=O)NCCCCO,0.2924298239020636
205
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1C#N)c1nnnn1CCOC(=O)NCCCCO,-0.1003705451175629
206
+ CC(C)(N)C(=O)N[C@H](COCc1ccc(OC(F)(F)F)cc1)c1nnnn1CCOC(=O)NCCCCO,-1.5211380837040362
207
+ CC(C)(N)C(=O)N[C@H](COCc1cccc(OC(F)(F)F)c1)c1nnnn1CCOC(=O)NCCCCO,-0.4913616938342727
208
+ CC(C)(N)C(=O)N[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnnn1CCOC(=O)NCCCCO,-1.5314789170422551
209
+ CC(C)(N)C(=O)N[C@H](COCc1cccc(C(F)(F)F)c1)c1nnnn1CCOC(=O)NCCCCO,-0.2528530309798932
210
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1C(F)(F)F)c1nnnn1CCOC(=O)NCCCCO,0.1426675035687315
211
+ CC(C)(N)C(=O)N[C@H](COCc1cc(Cl)cc(Cl)c1)c1nnnn1CCOC(=O)NCCCCO,-0.829303772831025
212
+ CC(C)(N)C(=O)N[C@H](COCc1cccc(Cl)c1Cl)c1nnnn1CCOC(=O)NCCCCO,0.2146701649892329
213
+ CC(C)(N)C(=O)N[C@H](COCc1cccc(Cl)c1)c1nnnn1CCOC(=O)NCCCCO,-0.2041199826559248
214
+ CC(C)(N)C(=O)N[C@H](COCc1ccc(F)cc1F)c1nnnn1CCOC(=O)NCCCCO,0.3767507096020995
215
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1Cl)c1nnnn1CCOC(=O)NCCCCO,0.3467874862246563
216
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(CCC(C#N)c2ccccc2)n1,-2.4800069429571505
217
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCC(C#N)c1ccccc1,-1.4313637641589874
218
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(CC(C#N)Cc2ccccc2)n1,-3.392696953259666
219
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CC(C#N)Cc1ccccc1,-1.3424226808222062
220
+ COc1ccc(NS(=O)(=O)c2ccc(-c3ccccn3)s2)cc1N1C[C@H](C)N[C@H](C)C1,-1.2000292665537704
221
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(OCc2ccccc2)cc1,-2.0
222
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1,-1.8000293592441343
223
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1cccc(-c2ccccc2)c1,-2.200001865406602
224
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1cccc(-c2ccco2)c1,-1.299942900022767
225
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccs2)cc1F,-0.2999429000227671
226
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccs2)cc1Cl,0.100015437450609
227
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)cc1,0.100015437450609
228
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccco2)cc1,-0.599992177584098
229
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccs2)cc1,-0.599992177584098
230
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-n2cccn2)cc1,-1.2000292665537704
231
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1,-1.599992177584098
232
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cncnc2)cc1,-2.500003068051693
233
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccncc2)cc1,-2.500003068051693
234
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cnco2)s1,-0.4000196350651585
235
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cc(Cl)ccc2F)cc1,0.2999889376778876
236
+ COc1cccc(-c2ccc(S(=O)(=O)Nc3cc(N4C[C@H](C)N[C@H](C)C4)ccc3OC)cc2)c1,-0.2999429000227671
237
+ COc1ccc(F)c(-c2ccc(S(=O)(=O)Nc3cc(N4C[C@H](C)N[C@H](C)C4)ccc3OC)cc2)c1,0.400007822415902
238
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccccc2)cc1,-0.8000293592441343
239
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(Br)cc1,-2.099991233544684
240
+ C[C@H]1CN(c2ccc(C(=O)N(C)C)c(NS(=O)(=O)c3ccc(-c4ccccn4)s3)c2)C[C@@H](C)N1,-2.9000009651534695
241
+ CC(=O)c1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccccn2)s1,-1.599992177584098
242
+ C[C@H]1CN(c2ccc(F)c(NS(=O)(=O)c3ccc(-c4ccccn4)s3)c2)C[C@@H](C)N1,-2.0
243
+ C[C@H]1CN(c2ccc(Cl)c(NS(=O)(=O)c3ccc(-c4ccccn4)s3)c2)C[C@@H](C)N1,-1.599992177584098
244
+ CC(C)Oc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccccn2)s1,-2.0
245
+ CCOc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccccn2)s1,-1.599992177584098
246
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccccn2)s1,-1.0
247
+ C[C@H]1CN(c2cc(NS(=O)(=O)c3ccc(-c4ccccn4)s3)ccc2C#N)C[C@@H](C)N1,-2.800001827817969
248
+ C[C@H]1CN(c2cccc(NS(=O)(=O)c3ccc(-c4ccccn4)s3)c2)C[C@@H](C)N1,-1.599992177584098
249
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOc1cccc(C(=O)NCCO)c1,-0.9242792860618816
250
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOc1ccccc1C(=O)NCCCCO,0.0457574905606751
251
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOc1cccc(C(=O)NCCCCO)c1,-0.4771212547196624
252
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOc1ccccc1C(=O)NCCO,-1.041392685158225
253
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCNC(=O)CCc1cccc(O)c1,0.1938200260161128
254
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCNC(=O)CCS(C)(=O)=O,-1.167317334748176
255
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCNC(=O)CCCCO,-0.6434526764861874
256
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)N[C@H]1CC[C@H](O)CC1,-2.7168377232995247
257
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCc1cccc(S(=O)(=O)CCO)c1,-2.0211892990699383
258
+ CN(CCc1cccc(S(=O)(=O)CCO)c1)C(=O)CCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N,-0.4623979978989561
259
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCc1cccc(O)c1,0.6989700043360187
260
+ CN(CCc1cccc(O)c1)C(=O)CCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N,-0.4913616938342727
261
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCS(=O)(=O)CCO,0.6989700043360187
262
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCSCCO,0.6989700043360187
263
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCOCCO,0.1549019599857432
264
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCCCCCO,0.2218487496163563
265
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCCCCO,-0.1139433523068367
266
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCCCO,-0.255272505103306
267
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCCO,-1.4313637641589874
268
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCO,-1.6020599913279625
269
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCN1CCNC1=O,-0.5185139398778874
270
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCC(=O)O,-2.3096301674258988
271
+ CCOC(=O)CCNC(=O)CCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N,-2.146128035678238
272
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCC(N)=O,-0.8808135922807914
273
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCS(N)(=O)=O,-0.146128035678238
274
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCS(C)(=O)=O,-0.6127838567197355
275
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCCc1ccccc1,-1.5185139398778875
276
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCc1ccccc1,-1.3617278360175928
277
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCc1ccccc1,-1.505149978319906
278
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)Nc1ccccc1,-1.845098040014257
279
+ CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCC(F)(F)F,-1.414973347970818
280
+ CC(=O)Nc1ccc(N(C[C@H]2CCCN2)C(=O)COc2ccccc2)cc1,-3.3010299956639813
281
+ COc1c(-c2ccccc2)cccc1N(C[C@H]1CCCN1)C(=O)COc1ccccc1,-3.6989700043360183
282
+ CC(Oc1ccccc1)C(=O)N(C[C@H]1CCCN1)c1ccccc1,-2.643452676486187
283
+ CC(=O)Nc1ccc(N(C[C@H]2CCCN2)C(=O)C(C)Oc2ccccc2)cc1,-2.5185139398778875
284
+ CC(Oc1ccccc1)C(=O)N(C[C@H]1CCCN1)c1ccc(CC#N)cc1,-3.9542425094393248
285
+ COc1cccc(N(C[C@H]2CCCN2)C(=O)C(C)Oc2ccccc2)c1,-3.6020599913279625
286
+ CSc1cccc(N(C[C@H]2CCCN2)C(=O)C(C)Oc2ccccc2)c1,-3.3010299956639813
287
+ CC(Oc1ccccc1)C(=O)N(Cc1ccccc1)C[C@H]1CCCN1,-1.9542425094393248
288
+ CCC(Oc1ccccc1)C(=O)N(C[C@H]1CCCN1)c1ccc(NC(C)=O)cc1,-3.6020599913279625
289
+ CCC(Oc1ccccc1)C(=O)N(C[C@H]1CCCN1)c1ccc(CC#N)cc1,-4.146128035678238
290
+ CCC(Oc1ccccc1)C(=O)N(Cc1ccccc1)C[C@H]1CCCN1,-2.9542425094393248
291
+ Cc1ccccc1CN(C[C@H]1CCCN1)C(=O)C(C)Oc1ccccc1,-1.6020599913279625
292
+ Cc1cccc(CN(C[C@H]2CCCN2)C(=O)C(C)Oc2ccccc2)c1,-1.9030899869919435
293
+ CC(Oc1ccccc1)C(=O)N(Cc1ccccc1Cl)C[C@H]1CCCN1,-2.1760912590556813
294
+ CC(Oc1ccccc1)C(=O)N(Cc1cccc(Cl)c1)C[C@H]1CCCN1,-1.6989700043360187
295
+ CC(Oc1ccccc1)C(=O)N(Cc1ccc(Cl)cc1)C[C@H]1CCCN1,-2.342422680822206
296
+ CC(Oc1ccccc1Cl)C(=O)N(Cc1ccccc1)C[C@H]1CCCN1,-1.3010299956639813
297
+ Cc1ccccc1CN(C[C@H]1CCCN1)C(=O)C(C)Oc1ccccc1Cl,-2.146128035678238
298
+ Cc1cccc(CN(C[C@H]2CCCN2)C(=O)C(C)Oc2ccccc2Cl)c1,-1.9542425094393248
299
+ CC(Oc1ccccc1Cl)C(=O)N(Cc1ccccc1Cl)C[C@H]1CCCN1,-2.4149733479708178
300
+ CC(Oc1ccccc1Cl)C(=O)N(Cc1cccc(Cl)c1)C[C@H]1CCCN1,-1.0
301
+ CC(Oc1ccccc1Cl)C(=O)N(Cc1ccc(Cl)cc1)C[C@H]1CCCN1,-1.7781512503836436
302
+ Cc1cccc(CN(C[C@H]2CCCN2)C(=O)C(C)Oc2cccc(Cl)c2)c1,-2.0791812460476247
303
+ CC(Oc1cccc(Cl)c1)C(=O)N(Cc1ccccc1Cl)C[C@H]1CCCN1,-1.6020599913279625
304
+ CC(Oc1cccc(Cl)c1)C(=O)N(Cc1cccc(Cl)c1)C[C@H]1CCCN1,-1.3010299956639813
305
+ CC(Oc1cccc(Cl)c1)C(=O)N(Cc1ccc(Cl)cc1)C[C@H]1CCCN1,-1.4771212547196624
306
+ CC(=O)Nc1cccc(N(C[C@H]2CCCN2)C(=O)C(C)Oc2ccccc2)c1,-3.0
307
+ CC(Oc1ccccc1)C(=O)N(C[C@H]1CCCN1)c1ccccc1Cl,-3.100370545117563
308
+ CC(Oc1ccccc1)C(=O)N(C[C@H]1CCCN1)c1cccc(Cl)c1,-1.9542425094393248
309
+ CC(Oc1ccccc1)C(=O)N(C[C@H]1CCCN1)c1ccc(Cl)cc1,-2.7781512503836434
310
+ CC(=O)Nc1cccc(N(C[C@H]2CCCN2)C(=O)C(C)Oc2ccccc2Cl)c1,-2.3010299956639813
311
+ CC(=O)Nc1ccc(N(C[C@H]2CCCN2)C(=O)C(C)Oc2ccccc2Cl)cc1,-1.6989700043360187
312
+ CC(Oc1ccccc1Cl)C(=O)N(C[C@H]1CCCN1)c1cccc(Cl)c1,-2.3979400086720375
313
+ CC(Oc1cccc(Cl)c1)C(=O)N(C[C@H]1CCCN1)c1ccccc1,-2.0791812460476247
314
+ CC(=O)Nc1cccc(N(C[C@H]2CCCN2)C(=O)C(C)Oc2cccc(Cl)c2)c1,-2.146128035678238
315
+ CC(Oc1cccc(Cl)c1)C(=O)N(C[C@H]1CCCN1)c1ccccc1Cl,-2.8920946026904804
316
+ CC(Oc1cccc(Cl)c1)C(=O)N(C[C@H]1CCCN1)c1cccc(Cl)c1,-1.6020599913279625
317
+ CC(Oc1cccc(Cl)c1)C(=O)N(C[C@H]1CCCN1)c1ccc(Cl)cc1,-2.0791812460476247
318
+ CCC(Oc1ccccc1)C(=O)N(C[C@H]1CCCN1)c1cccc(-c2ccccc2)c1OC,-3.3010299956639813
319
+ C[C@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)C[C@@H](C)N1,-2.0
320
+ CC(C)(N)C(=O)N[C@H](CCC(F)(F)c1ccccc1)c1nnnn1CCC#N,0.0457574905606751
321
+ CC(C)(N)C(=O)N[C@H](CCC(F)(F)c1ccccc1)c1nnnn1CCOC(=O)NCCCCO,0.5686362358410126
322
+ N[C@@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)C1,-2.60000308662774
323
+ N[C@@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3ccco3)cc2)C1,-1.4999618655961902
324
+ Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3CC[C@@H](N)C3)cc2)o1,0.5999803649348415
325
+ N[C@@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3ccco3)c(F)c2)C1,-0.4999618655961902
326
+ N[C@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)C1,-1.299942900022767
327
+ N[C@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(NC(=O)c3ccccc3F)cc2)C1,-0.599992177584098
328
+ COc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3CC[C@H](N)C3)cc2)c1,-0.2999429000227671
329
+ N[C@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3cccnc3)cc2)C1,-2.500003068051693
330
+ N[C@@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3cc(F)ccc3F)cc2)C1,-0.0
331
+ N[C@@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3cc(Cl)ccc3Cl)cc2)C1,0.5000381344038098
332
+ Cc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N3CC[C@@H](N)C3)cc2F)o1,0.400007822415902
333
+ Cc1ccc(-c2ccc(S(=O)(=O)N3CC[C@H]3C(=O)N3CC[C@@H](N)C3)cc2F)o1,-1.2000292665537704
334
+ Cc1ccc(-c2ccc(S(=O)(=O)N3CCNC[C@H]3C(=O)N3CC[C@@H](N)C3)cc2)o1,-0.1000257301078625
335
+ Cc1ccc(-c2ccc(S(=O)(=O)N3CC[C@H](O)[C@H]3C(=O)N3CC[C@@H](N)C3)cc2F)o1,0.700057099977233
336
+ Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3C[C@H](C)N[C@H](C)C3)cc2)o1,-0.8000293592441343
337
+ CNC1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3ccc(C)o3)cc2)C1,-1.0
338
+ Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3CCCNCC3)cc2)o1,-0.899984562549391
339
+ Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3C[C@H](C)N[C@H](C)C3)cc2F)o1,-0.4000196350651585
340
+ C[C@H]1CN(Cc2ccc(-n3ccnc3C(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)C[C@@H](C)N1,-2.7000023971422538
341
+ CC1(C)CCc2cc(S(=O)(=O)Nc3ccc4c(c3)CCN(Cc3cc[nH]n3)CC4)ccc2O1,-2.800001827817969
342
+ CC(C)Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1,-2.200001865406602
343
+ O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(-c2ccccc2)cc1,-3.1999991251967965
344
+ Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1Cl,-1.899984562549391
345
+ CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1,-1.899984562549391
346
+ CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cnc(C)[nH]2)CC3)cc1,-1.299942900022767
347
+ CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2[nH]cnc2C)CC3)cc1,-0.599992177584098
348
+ CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cnc[nH]2)CC3)cc1,-0.599992177584098
349
+ CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](C)N(C)C1=O,-1.066946789630613
350
+ C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)NCCCc2ccccc2O1,-1.255272505103306
351
+ C[C@@H]1C(=O)N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C,-0.7781512503836436
352
+ Cc1ccc(C[C@H]2NC(=O)[C@@H](C)N(C)C(=O)[C@H](C3CC3)NCCOc3ccccc3CCCNC2=O)cc1,-0.9138138523837168
353
+ C[C@@H]1CN[C@@H](C2CCCCC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1,-1.6901960800285136
354
+ CC[C@H](C)[C@@H]1NCCCC/C=C/CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O,-2.4913616938342726
355
+ C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2cccc3c2O[C@H](CC3)CN[C@@H](C2CC2)C(=O)N1C,-1.9294189257142929
356
+ CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O,-0.9989129043587858
357
+ CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O,-0.9731278535996988
358
+ CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O,-0.3222192947339193
359
+ CCC[C@H](NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O,-2.697316541732383
360
+ CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(C(C)(C)C)cc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O,-2.09377178149873
361
+ CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O,-1.9858753573083936
362
+ CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(C(C)(C)C)cc1)NC(=O)[C@@H](N)CCCCN)C(N)=O,-2.79546289439038
363
+ CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(N)=O,-2.3818367999983434
364
+ CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](N)CCCCN)C(N)=O,-2.264109156305808
365
+ CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@@H](N)CCCCN)C(N)=O,-2.2268575702887237
366
+ CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)CCCCN)C(N)=O,-2.2076343673889616
367
+ CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)[C@@H](N)CCCCN)C(c1ccccc1)c1ccccc1)C(N)=O,-1.1172712956557642
368
+ CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O,-0.7558748556724915
369
+ CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O,-1.252853030979893
370
+ COc1cccc(CCN(Cc2ccccc2-c2ccc(CN3C[C@H](C)N[C@H](C)C3)cc2)C(=O)NC2CCCCC2)c1,-2.099991233544684
371
+ Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(N4C[C@H](C)N[C@H](C)C4)n3)cc2F)o1,-0.0
372
+ Cc1ccc(-c2ccc(S(=O)(=O)Nc3ccnc(N4C[C@H](C)N[C@H](C)C4)n3)cc2F)o1,-1.4999618655961902
373
+ Cc1ccc(-c2ccc(S(=O)(=O)Nc3cc(N4C[C@H](C)N[C@H](C)C4)ccn3)cc2F)o1,-1.299942900022767
374
+ COc1ncc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)c(F)c1,-1.8000293592441343
375
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)nc1NS(=O)(=O)c1ccc(-c2cc(C)cs2)cc1Cl,-0.7000110623221123
376
+ Cc1ccc(-c2ccc(S(=O)(=O)Nc3cc(N4C[C@H](C)N[C@H](C)C4)c[nH]c3=O)cc2F)o1,-1.0
377
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)nc1NS(=O)(=O)c1ccc(-c2ccoc2)cc1Cl,-1.4000196350651586
378
+ COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1C[C@H](C)N[C@H](C)C1,-1.4999618655961902
379
+ COc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1N1C[C@H](C)N[C@H](C)C1,-1.2000292665537704
380
+ COc1ccc(NS(=O)(=O)c2cccc3ccccc23)cc1N1C[C@H](C)N[C@H](C)C1,-1.4999618655961902
381
+ COc1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1N1C[C@H](C)N[C@H](C)C1,-1.2000292665537704
382
+ COc1ccc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1N1C[C@H](C)N[C@H](C)C1,-2.099991233544684
383
+ COc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1N1C[C@H](C)N[C@H](C)C1,-2.60000308662774
384
+ COc1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1N1C[C@H](C)N[C@H](C)C1,-1.8000293592441343
385
+ COc1ccc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)cc1N1C[C@H](C)N[C@H](C)C1,-0.8000293592441343
386
+ COc1ccc(NS(=O)(=O)c2ccc(-c3cccs3)cc2)cc1N1C[C@H](C)N[C@H](C)C1,-0.0
387
+ COc1ccc(NS(=O)(=O)c2ccc(-c3cccc(C)n3)s2)cc1N1C[C@H](C)N[C@H](C)C1,0.1999706407558656
388
+ COc1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1N1C[C@H](C)N[C@H](C)C1,-1.899984562549391
389
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc2ccccc2c1,-0.899984562549391
390
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(Br)s1,-2.099991233544684
391
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccc(C)n2)cc1,-1.0
392
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccc(C)n2)s1,-1.0
393
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1cccc(Cl)c1Cl,-1.2000292665537704
394
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1cccc2cccnc12,-1.7000110623221123
395
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1,-1.7000110623221123
396
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cnco2)cc1,-1.7000110623221123
397
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccnc2)cc1,-2.0
398
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccsc2)cc1,-0.7000110623221123
399
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccnc2)s1,-2.0
400
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccsc2)s1,-0.7000110623221123
401
+ COc1ccc(NS(=O)(=O)c2ccc(-c3cccc(C)n3)cc2)cc1N1C[C@H](C)N[C@H](C)C1,-1.2000292665537704
402
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1cc2cc(Cl)ccc2s1,-1.4000196350651586
403
+ COc1ccc(NS(=O)(=O)c2ccc(-c3cnco3)cc2)cc1N1C[C@H](C)N[C@H](C)C1,-1.599992177584098
404
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1cccc(Br)c1,-2.200001865406602
405
+ COc1cc(F)c(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccs2)cc1,-0.899984562549391
406
+ COc1cc(F)c(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccccn2)s1,-1.299942900022767
407
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccs2)s1,-0.599992177584098
408
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(Cl)s2)cc1,-1.1000257301078626
409
+ C[C@H]1CN(c2cc(NS(=O)(=O)c3ccc(-c4cccs4)cc3)ccc2C#N)C[C@@H](C)N1,-2.0
410
+ COc1ccc(Oc2cccc(S(=O)(=O)Nc3cc(N4C[C@H](C)N[C@H](C)C4)ccc3OC)c2)cc1,-2.0
411
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1csc2ccccc12,-1.0
412
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1sc2ccc(F)cc2c1C,-1.4999618655961902
413
+ COc1ccc(NS(=O)(=O)c2ccc(-c3ccsc3)cc2)cc1N1C[C@H](C)N[C@H](C)C1,-0.4000196350651585
414
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1cccc(-c2cccs2)c1,-1.2000292665537704
415
+ COc1ccc(NS(=O)(=O)c2ccc(-c3ccsc3)s2)cc1N1C[C@H](C)N[C@H](C)C1,-0.2000292665537703
416
+ COc1ccc(NS(=O)(=O)c2ccc(-c3ccccc3)s2)cc1N1C[C@H](C)N[C@H](C)C1,-0.0
417
+ C[C@H]1CN(c2ccc(O)c(NS(=O)(=O)c3ccc(-c4ccccn4)s3)c2)C[C@@H](C)N1,-1.4000196350651586
418
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc2c(Cl)cccc2c1,-0.2000292665537703
419
+ COc1ccc(NS(=O)(=O)c2ccc(-c3cnco3)s2)cc1N1C[C@H](C)N[C@H](C)C1,-1.599992177584098
420
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cnccc2OC)s1,-1.4999618655961902
421
+ CCOc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccs2)cc1,-1.1000257301078626
422
+ CC(C)Oc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccs2)cc1,-1.2000292665537704
423
+ COc1ccc(NS(=O)(=O)c2ccc(Br)cc2C)cc1N1C[C@H](C)N[C@H](C)C1,-1.599992177584098
424
+ C[C@H]1CN(c2cccc(NS(=O)(=O)c3cccc4ccccc34)c2)C[C@@H](C)N1,-1.0
425
+ COCc1cccc(-c2ccc(S(=O)(=O)Nc3cc(N4C[C@H](C)N[C@H](C)C4)ccc3OC)cc2)c1,-0.8000293592441343
426
+ C[C@H]1CN(c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)C[C@@H](C)N1,-1.2000292665537704
427
+ C[C@H]1CN(c2cccc(NS(=O)(=O)c3cccc(Cl)c3Cl)c2)C[C@@H](C)N1,-1.299942900022767
428
+ C[C@H]1CN(c2cccc(NS(=O)(=O)c3cc4ccccc4s3)c2)C[C@@H](C)N1,-1.4999618655961902
429
+ C[C@H]1CN(c2cccc(NS(=O)(=O)c3ccc(-c4cccs4)cc3)c2)C[C@@H](C)N1,-0.8000293592441343
430
+ C[C@H]1CN(c2cccc(NS(=O)(=O)c3ccc(-c4ccc(Cl)s4)cc3)c2)C[C@@H](C)N1,-1.4000196350651586
431
+ COc1ccc(NS(=O)(=O)c2ccc(-c3ccccc3C)cc2)cc1N1C[C@H](C)N[C@H](C)C1,-2.0
432
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccoc2)cc1,-0.899984562549391
433
+ COc1ccc(NS(=O)(=O)c2ccc(-c3cccs3)s2)cc1N1C[C@H](C)N[C@H](C)C1,-0.2999429000227671
434
+ C[C@H]1CN(c2cccc(NS(=O)(=O)c3ccc(-n4cccn4)cc3)c2)C[C@@H](C)N1,-1.4000196350651586
435
+ COc1ccc(NS(=O)(=O)c2ccc(Br)c(C)c2)cc1N1C[C@H](C)N[C@H](C)C1,-1.599992177584098
436
+ COc1ccc(NS(=O)(=O)c2ccc(-c3cccs3)cc2F)cc1N1C[C@H](C)N[C@H](C)C1,-0.4000196350651585
437
+ COc1ccc(NS(=O)(=O)c2ccc(-c3cccs3)cc2C)cc1N1C[C@H](C)N[C@H](C)C1,-0.0
438
+ COc1ccc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)cc1N1C[C@H](C)N[C@H](C)C1,-1.299942900022767
439
+ COc1ccc(NS(=O)(=O)c2ccc(-c3cccc(F)c3F)cc2)cc1N1C[C@H](C)N[C@H](C)C1,-1.4999618655961902
440
+ C[C@H]1CN(c2ccc(F)c(NS(=O)(=O)c3ccc(-c4cccs4)cc3)c2)C[C@@H](C)N1,-0.7000110623221123
441
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cc(C)cs2)s1,-0.2999429000227671
442
+ COc1ccc(NS(=O)(=O)c2ccc(-c3cc(C)cs3)s2)cc1N1C[C@H](C)N[C@H](C)C1,0.100015437450609
443
+ COc1ccc(NS(=O)(=O)c2ccc(-c3ccc(C)cc3)cc2)cc1N1C[C@H](C)N[C@H](C)C1,-1.899984562549391
444
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccccc2C)s1,-1.4000196350651586
445
+ COc1ccc(NS(=O)(=O)c2ccc(-c3ccccc3C)s2)cc1N1C[C@H](C)N[C@H](C)C1,-1.7000110623221123
446
+ COc1ccc(NS(=O)(=O)c2ccc(-c3c(C)cccc3C)s2)cc1N1C[C@H](C)N[C@H](C)C1,-1.4000196350651586
447
+ COc1ccc(NS(=O)(=O)c2ccc(-c3cccc(C)c3)s2)cc1N1C[C@H](C)N[C@H](C)C1,-0.599992177584098
448
+ COc1ccc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3)s2)cc1N1C[C@H](C)N[C@H](C)C1,-2.0
449
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccccc2Cl)s1,-0.4000196350651585
450
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccc(F)c2)s1,-1.4999618655961902
451
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)cc2)s1,-1.4999618655961902
452
+ Cc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(Br)cc1,-2.0
453
+ COc1ccc(NS(=O)(=O)c2ccc(-c3ccoc3)s2)cc1N1C[C@H](C)N[C@H](C)C1,-1.1000257301078626
454
+ Cc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc2ccccc2c1,-0.7000110623221123
455
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)s2)s1,-1.4000196350651586
456
+ Cc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1cccc2ccccc12,-1.299942900022767
457
+ Cc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccs2)cc1,-0.599992177584098
458
+ Cc1csc(-c2ccc(S(=O)(=O)Nc3cc(N4C[C@H](C)N[C@H](C)C4)ccc3C)cc2)c1,-0.1000257301078625
459
+ COc1ccc(NS(=O)(=O)c2ccc(-c3cccs3)c(F)c2)cc1N1C[C@H](C)N[C@H](C)C1,-0.4999618655961902
460
+ COc1ccc(NS(=O)(=O)c2ccc(-c3ccc(C)s3)s2)cc1N1C[C@H](C)N[C@H](C)C1,-0.2000292665537703
461
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cc(C)cs2)cc1C,0.400007822415902
462
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccc(Cl)c2)cc1,-0.4000196350651585
463
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cc(C)cs2)cc1F,0.2999889376778876
464
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccco2)cc1F,-0.2000292665537703
465
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1cccc2cccc(Cl)c12,-1.0
466
+ COc1ccc(NS(=O)(=O)c2ccc(-c3cc(C)cs3)cc2)cc1N1C[C@H](C)N[C@H](C)C1,-0.1000257301078625
467
+ COc1ccc(NS(=O)(=O)c2ccc(-c3ccoc3)cc2)cc1N1C[C@H](C)N[C@H](C)C1,-1.1000257301078626
468
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(F)cc2F)cc1,-2.0
469
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccccc2F)cc1,-1.299942900022767
470
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccc(F)c2F)cc1,-1.4999618655961902
471
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccc(C)n2)cc1F,-0.899984562549391
472
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccc(C)n2)c(F)c1,-1.899984562549391
473
+ C[C@H]1CN(c2ccc(F)c(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)c2)C[C@@H](C)N1,-1.4999618655961902
474
+ C[C@H]1CN(c2ccc(F)c(NS(=O)(=O)c3ccc(-c4cccs4)cc3F)c2)C[C@@H](C)N1,-1.299942900022767
475
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccco2)cc1C,-0.2999429000227671
476
+ C[C@H]1CN(c2ccc(F)c(NS(=O)(=O)c3ccc(-c4cccs4)cc3Cl)c2)C[C@@H](C)N1,-0.899984562549391
477
+ Cc1cc(-c2cccs2)ccc1S(=O)(=O)Nc1cc(N2C[C@H](C)N[C@H](C)C2)ccc1F,-1.299942900022767
478
+ C[C@H]1CN(c2ccc(F)c(NS(=O)(=O)c3ccc(-c4cccs4)c(F)c3)c2)C[C@@H](C)N1,-1.0
479
+ C[C@H]1CN(c2ccc(F)c(NS(=O)(=O)c3ccc(-c4ccoc4)cc3)c2)C[C@@H](C)N1,-1.4000196350651586
480
+ Cc1cc(-c2ccoc2)ccc1S(=O)(=O)Nc1cc(N2C[C@H](C)N[C@H](C)C2)ccc1F,-1.4999618655961902
481
+ C[C@H]1CN(c2ccc(F)c(NS(=O)(=O)c3ccc(-c4ccoc4)c(F)c3)c2)C[C@@H](C)N1,-1.2000292665537704
482
+ C[C@H]1CN(c2ccc(F)c(NS(=O)(=O)c3ccc(-c4ccoc4)cc3Cl)c2)C[C@@H](C)N1,-1.299942900022767
483
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccc(C)n2)cc1C,-0.8000293592441343
484
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1cc(C)c(-c2ccccc2F)s1,-1.8000293592441343
485
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1cc(C)c(-c2cccc(C)n2)s1,-1.1000257301078626
486
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2csnn2)s1,-1.4000196350651586
487
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2,-1.4999618655961902
488
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccsc2)c(C)c1,-0.899984562549391
489
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc2c(c1)OCCN2C,-1.899984562549391
490
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccsc2)cc1C,-0.7000110623221123
491
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2csc(C)n2)s1,-1.599992177584098
492
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2nccs2)cc1,-1.1000257301078626
493
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)s2)cc1F,-0.599992177584098
494
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccsc2)cc1Cl,-0.4999618655961902
495
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1cccc(-c2ccoc2)c1,-1.599992177584098
496
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1cccc(-c2cc(C)cs2)c1,-1.7000110623221123
497
+ COc1cc(Br)ccc1S(=O)(=O)Nc1cc(N2C[C@H](C)N[C@H](C)C2)ccc1F,-2.0
498
+ Cc1cc(S(=O)(=O)Nc2cc(N3C[C@H](C)N[C@H](C)C3)ccc2F)ccc1Br,-1.8000293592441343
499
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccn2C)cc1,-1.299942900022767
500
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)s2)c(C)c1,-0.8000293592441343
501
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cnccn2)cc1,-1.4999618655961902
502
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)cc1Cl,0.5000381344038098
503
+ COc1cc(-c2cc(C)cs2)ccc1S(=O)(=O)Nc1cccc(N2C[C@H](C)N[C@H](C)C2)c1,-0.8000293592441343
504
+ COc1cc(-c2ccco2)ccc1S(=O)(=O)Nc1cccc(N2C[C@H](C)N[C@H](C)C2)c1,-1.299942900022767
505
+ COc1cc(-c2cccs2)ccc1S(=O)(=O)Nc1cccc(N2C[C@H](C)N[C@H](C)C2)c1,-1.299942900022767
506
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccco2)cc1Cl,0.2999889376778876
507
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)s2)c(F)c1,-0.599992177584098
508
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccco2)nc1,-1.2000292665537704
509
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccs2)nc1,-1.7000110623221123
510
+ C[C@H]1CN(c2ccc(Cl)c(NS(=O)(=O)c3ccc(-c4ccco4)cc3)c2)C[C@@H](C)N1,-0.2000292665537703
511
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1cc(F)c(-c2ccco2)cc1F,-1.2000292665537704
512
+ C[C@H]1CN(c2ccc(Cl)c(NS(=O)(=O)c3ccc(-c4ccccc4F)s3)c2)C[C@@H](C)N1,-1.0
513
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)nc1,-0.899984562549391
514
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cc(C)cs2)nc1,-1.0
515
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2csc(C)c2)c(F)c1,-0.2999429000227671
516
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2csc(C)c2)cc1F,-0.4000196350651585
517
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2csc(C)c2)cc1,-0.599992177584098
518
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ncccn2)cc1,-1.1000257301078626
519
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(Cl)c2ccccc12,-1.7000110623221123
520
+ COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)cn1,-0.4999618655961902
521
+ COc1ccc(N2C[C@H](C)N(C)[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccs2)cc1,-1.1000257301078626
522
+ Cc1ccc(-c2ccc(S(=O)(=O)Nc3cc(N4C[C@H](C)N[C@H](C)C4)ccc3O)cc2)o1,-0.7000110623221123
523
+ C[C@H]1CN(c2ccc(O)c(NS(=O)(=O)c3ccc(-c4ccco4)cc3)c2)C[C@@H](C)N1,-1.2000292665537704
524
+ Cc1ccc(-c2ccc(S(=O)(=O)Nc3cc(N4C[C@H](C)N[C@H](C)C4)ccc3O)cc2F)o1,-0.4999618655961902
525
+ C[C@H]1CN(c2ccc(O)c(NS(=O)(=O)c3ccc(-c4ccccc4F)s3)c2)C[C@@H](C)N1,-0.8000293592441343
526
+ CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,-1.8573324964312683
527
+ COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(C(C)C)C4)c(=O)c3n2)c1,-0.1139433523068367
528
+ CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(N)=O,-0.7892280572673351
529
+ CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)O,-2.288618062671679
530
+ CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O,-1.823800153749878
531
+ CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)CCC(=O)O)C(N)=O,-1.4815859363676225
532
+ CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CCC(=O)O)C(N)=O,-1.7899330809317504
533
+ CC(=O)N[C@@H](CCCCNC(=O)CCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O,-2.510229898375239
534
+ CC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O,-2.4132913799369664
535
+ CC(=O)N[C@@H](CCCCNC(=O)CCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O,-1.9997827984541356
536
+ CC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O,-1.923580751314354
537
+ CC(=O)NC(CNC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O,-1.610180897473572
538
+ CC(=O)NC(CNC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O,-2.020361282647708
539
+ COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](N)CCCCN)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)cc1,-1.845098040014257
540
+ COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C(CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCCN)cc1,-2.230448921378274
541
+ COC(=O)[C@H](CC(C)C)NC(=O)C(CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCCN)n1Cc1ccc(OC)cc1,-1.9138138523837167
542
+ COC(=O)C(CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCCN)n1Cc1ccc(OC)cc1,-1.3010299956639813
543
+ COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCCN)cc1,-0.6020599913279624
544
+ COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCCN)cc1,-1.0
545
+ COc1ccc(Cn2c([C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CNCCO3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(C)=O)cc1,-1.7781512503836436
546
+ COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1,0.0969100130080563
547
+ COc1ccc(Cn2c([C@H](Cc3c[nH]c4ccccc34)NC(=O)C3CCNCC3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(C)=O)cc1,-0.6434526764861874
548
+ COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)O)cc1,-1.869231719730976
549
+ CC(C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(C)C1=O,-2.1271047983648077
550
+ CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O,-2.2121876044039577
551
+ CCCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(C)C1=O,-2.0170333392987803
552
+ CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(CC)C1=O,-2.4742162640762553
553
+ CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C1=O,-0.0
554
+ CC(C)C[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCC2)NC1=O,-0.0
555
+ CC(C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCC2)NC1=O,-2.0
556
+ CCC[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(C)C1=O,-2.0
557
+ CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O,-0.0
558
+ O=C1NC/C=C\c2ccccc2OCCNC2(CCCC2)C(=O)NC2(CCCC2)C(=O)N[C@H]1Cc1ccccc1,-0.0
559
+ CC(C)C[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2ccccc2Cl)NC(=O)C2(CCCC2)NC1=O,-0.0
560
+ CC(C)C[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)C2(CCCC2)NC1=O,-0.0
561
+ CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2Cl)NC(=O)[C@@H](C)N(C)C1=O,-0.0
562
+ CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C1=O,-0.0
563
+ CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](C)N(C)C1=O,-0.0
564
+ CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](C)N(C)C1=O,-0.0
565
+ CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@@H](C)N(C)C1=O,-0.0
566
+ CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](C)N(C)C1=O,-0.0
567
+ CC[C@H](C)[C@@H]1NC[C@H](C)Oc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O,-0.0
568
+ CC[C@H](C)[C@@H]1NCc2ccccc2CCCCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O,-2.0
569
+ CCC[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O,-2.0
570
+ CC[C@H](C)[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O,-0.0
571
+ CC(C)C[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](CC(C)C)NC(=O)C2(CCCC2)NC1=O,-0.0
572
+ CC(C)C[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CC2)NC1=O,-2.0
573
+ CC(C)[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCOCC2)NC1=O,-2.0
574
+ CC(C)[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCOC2)NC1=O,-0.0
575
+ CC(C)C[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)C2(CCCC2)NC1=O,-0.0
576
+ CC(C)C[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)C2(CCCC2)NC1=O,-0.0
577
+ COc1ccc(C[C@@H]2NC(=O)C3(CCCC3)NC(=O)[C@H](CC(C)C)NCCOc3ccccc3/C=C\CNC2=O)cc1,-0.0
578
+ CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](C)N(C)C1=O,-2.0
579
+ CC[C@H](C)[C@]1(C)NCCOc2ccccc2CCCNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)N(C)C1=O,-0.0
580
+ CC[C@H](C)[C@@H]1NCCOC/C=C\CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O,-2.0
581
+ CC[C@H](C)[C@@H]1NCCCc2ccccc2/C=C\CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O,-2.0
582
+ CC[C@H](C)[C@@H]1NCc2ccccc2C/C=C\CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O,-2.0
583
+ CC[C@H](C)[C@@H]1NCc2ccccc2C/C=C\CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O,-0.0
584
+ CC[C@H](C)[C@@H]1NCCc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O,-2.0
585
+ C[C@@H]1C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C,-0.0
586
+ C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ncccc2OCCN[C@@H](C2CC2)C(=O)N1C,-0.0
587
+ C[C@@H]1C(=O)N[C@H](Cc2ccc(Cl)cc2Cl)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C,-0.0
588
+ C[C@@H]1C(=O)N[C@H](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C,-0.0
589
+ CC1(C)NC(=O)C2(CCCC2)NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2cccc(Cl)c2)NC1=O,-0.0
590
+ CC[C@H](C)[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)C2(CCOC2)NC1=O,-0.0
591
+ O=C1NC/C=C\c2ccccc2OCCN[C@@H](C2CC2)C(=O)NC2(CCCC2)C(=O)N[C@H]1Cc1ccc(Cl)cc1,-0.0
592
+ C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCC#Cc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C,-0.0
593
+ CC[C@H](C)[C@@H]1NCCCc2ccccc2/C=C\CNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)C2(CCCC2)NC1=O,-0.0
594
+ C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2cc(NS(C)(=O)=O)ccc2OCCN[C@@H](C2CC2)C(=O)N1C,-0.0
595
+ C[C@H]1C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)NC[C@H]2C[C@@H]2c2ccccc2OCCN[C@H](C2CC2)C(=O)N1C,-2.0
596
+ CC[C@H](C)[C@@H]1NCCOc2ccc(F)cc2CCCNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)C2(CCCC2)NC1=O,-2.0
597
+ CCC(C)[C@H]1NCCOc2ccccc2[C@H]2C[C@@H]2CNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)C2(CCCC2)NC1=O,-0.0
598
+ C[C@H]1NC(=O)C2(CCCC2)NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2cccc(Cl)c2)NC1=O,-0.0
599
+ CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)N(C)C1=O,-0.0
600
+ COCCNCCC(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2ccccc2n1C,-2.2020658051737976
601
+ CN(C)CCC(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2cc(F)c(F)cc2[nH]1,-1.5225746326911769
602
+ O=C(N[C@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H]1CCNC1)c1cc2cc(F)ccc2[nH]1,-1.6862786780672012
603
+ Cn1c(C(=O)N[C@H]2Cc3ccccc3[C@@H]2NC(=O)c2cnccc2N)cc2ccccc21,-1.1882251727052793
604
+ Nc1ccncc1C(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1nc2cc(F)c(F)cc2[nH]1,-1.381295623003826
605
+ Nc1ccncc1C(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2c(F)cc(F)cc2[nH]1,-0.4402792132355881
606
+ Cn1ccc2c(F)c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)c3cnccc3N)ccc21,-0.8129133566428556
607
+ Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)c3cnccc3N)cc2c1,-1.1236883416675858
608
+ N#Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)c3cnccc3N)cc2c1,-1.6222658449915228
609
+ Nc1ccncc1C(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2ccccc2[nH]1,-1.3989810666581313
610
+ Cn1ccc2cc(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)c3cnccc3N)c(F)cc21,-2.115427437104115
611
+ Cn1ccc2cc(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)c3cnccc3N)cc(F)c21,-0.8734078007880646
612
+ Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)[C@@H]3CN(C)CCO3)cc2c1,-0.1236883416675858
613
+ CN1CCO[C@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1,-1.311223910432456
614
+ Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)[C@H]3COCCN(C)C3)cc2c1,-1.311223910432456
615
+ Cn1ccc2cc(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)[C@@H]3CNCCO3)ccc21,-1.7080808104682317
616
+ Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)[C@@H]3CNCCOC3)cc2c1,-2.118744070748894
617
+ CN1CCC[C@H]1CC(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1ccc2c(ccn2C)c1,-1.289477466344602
618
+ Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3C(=O)N[C@H]3CCCN(C)C3)cc2c1,1.0
619
+ Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3C(=O)N(C)CCN(C)C)cc2c1,-0.6994908452722044
620
+ Cc1ccc2c(c1)CCC2N1CCC(N(C)C(=O)N[C@@H](C)c2ccc(O)c(Cl)c2Cl)CC1,-2.2764618041732443
621
+ COc1ccc([C@H](C)NC(=O)N(C)C2CCN(C3CCc4cc(-n5nccn5)ccc43)CC2)c(Cl)c1Cl,-1.845098040014257
622
+ COc1ccc2c(c1)CCC2N1CCC(N(C)C(=O)N[C@@H](C)c2ccc(OC)c(Cl)c2Cl)CC1,-1.932980821923198
623
+ COc1ccc([C@H](C)NC(=O)N(C)C2CCN(C3CCc4cc(Cl)ccc43)CC2)c(Cl)c1Cl,-1.60959440922522
624
+ COc1ccc([C@H](C)NC(=O)N(C)C2CCN(C3CCc4cc(C)ccc43)CC2)c(Cl)c1Cl,-1.863322860120456
625
+ Cc1ccc2c(c1)CCC2N1CCC(N(C)C(=O)N[C@@H](C)c2ccc(C#CC3CC3)c(Cl)c2Cl)CC1,-2.0681858617461617
626
+ C[C@H](NC(=O)N(C)C1CCN(C2CCc3cc(-c4cncnc4)ccc32)CC1)c1ccc(C#CC2CC2)c(Cl)c1Cl,-1.9283958522567135
627
+ C[C@H](NC(=O)N(C)C1CCN(C2CCc3cc(-c4ncccn4)ccc32)CC1)c1ccc(C#CC2CC2)c(Cl)c1Cl,-2.8020892578817325
628
+ COc1ccc([C@H](CC2CC2)NC(=O)N(C)C2CCN(C3CCc4cc(-c5cc(C)ncn5)ccc43)CC2)c(Cl)c1Cl,-2.6424645202421213
629
+ Cc1cc(-c2ccc3c(c2)CCC3N2CCC(N(C)C(=O)N[C@@H](CC3CC3)c3cccc(Cl)c3Cl)CC2)ncn1,-2.9867717342662448
630
+ Cc1cc(-c2ccc3c(c2)CCC3N2CCC(N(C)C(=O)N[C@@H](CC3CC3)c3ccc(-c4cnccn4)c(Cl)c3Cl)CC2)ncn1,-2.6848453616444123
631
+ Cc1cc(-c2ccc3c(c2)CCC3N2CCC(N(C)C(=O)N[C@H](c3ccc(-c4cnccn4)c(Cl)c3Cl)C(F)(F)F)CC2)ncn1,-3.3352572564345317
632
+ CC[C@H](NC(=O)N(C)C1CCN(C2CCc3cc(-c4cc(C)ncn4)ccc32)CC1)c1ccc(C#CC2CC2)c(Cl)c1Cl,-2.48572142648158
633
+ Cc1cc(-c2ccc3c(c2)CCC3N2CCC(N(C)C(=O)N[C@@H](C)c3ccc(C4CC4)c(Cl)c3Cl)CC2)ncn1,-2.4742162640762553
634
+ C#Cc1ccc([C@H](C)NC(=O)N(C)C2CCN(C3CCc4cc(-c5cc(C)ncn5)ccc43)CC2)c(Cl)c1Cl,-1.0253058652647702
635
+ Cc1cc(-c2ccc3c(c2)CCC3N2CCC(N(C)C(=O)N[C@@H](C)c3ccc(N)c(Cl)c3Cl)CC2)ncn1,-2.08278537031645
636
+ COC(=O)c1ccc([C@H](C)NC(=O)N(C)C2CCN(C3CCc4cc(-c5cc(C)ncn5)ccc43)CC2)c(Cl)c1Cl,-1.9822712330395684
637
+ COc1ccc([C@H](C)NC(=O)N(C)C2CCN(C3CCc4cc(-c5cc(C)ncn5)ccc43)CC2)c(Cl)c1Cl,-1.8260748027008264
638
+ Cc1cc(-c2ccc3c(c2)CCC3N2CCC(N(C)C(=O)N[C@@H](C)c3ccc(-c4cnccn4)c(Cl)c3Cl)CC2)ncn1,-2.287801729930226
639
+ Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)N[C@@H](C)c4ccc(-c5cnccn5)c(Cl)c4Cl)CC3)C2)ncn1,-2.683947130751512
640
+ Cc1cc(-c2ccc3c(c2)CCC3N2CCC(N(C)C(=O)N[C@@H](C)c3ccc(C#CC4CC4)c(Cl)c3Cl)C(C)(C)C2)ncn1,-2.5599066250361124
641
+ CCN(C(=O)N[C@@H](C)c1ccc(C#CC2CC2)c(Cl)c1Cl)C1CCN(C2CCc3cc(-c4cc(C)ncn4)ccc32)CC1,-2.971739590887778
642
+ CCCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC2=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCCNC(=N)N)NC1=O)[C@@H](C)CC)C(C)C)[C@@H](C)O,-1.3496012654493297
643
+ CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C,-0.1789769472931694
644
+ CCCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC)C(C)C)[C@@H](C)O,-1.6812412373755872
645
+ CCCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O)C(C)C)[C@@H](C)O,-1.662757831681574
646
+ CCCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)[C@@H](C)O,-2.1271047983648077
647
+ CCCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O,-2.5658478186735176
648
+ CCCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O,-3.821709997298377
649
+ CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CCCNC(=N)N)C(N)=O,-1.9943171526696368
650
+ Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccccc4)CC[C@@H]3C(=O)NCCN(C)C)cc2c1,-2.499845104073265
651
+ Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4cccnc4)C[C@@H]3C(=O)NCCN(C)C)cc2c1,-0.0149403497929365
652
+ Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccnnc4)C[C@@H]3C(=O)NCCN(C)C)cc2c1,-0.6999244027424767
653
+ Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4cnccn4)C[C@@H]3C(=O)NCCN(C)C)cc2c1,-0.304813543394108
654
+ Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccnc(C)c4)C[C@@H]3C(=O)NCCN(C)C)cc2c1,-0.1839812189145918
655
+ Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4cn(C)nc4C)C[C@@H]3C(=O)NCCN(C)C)cc2c1,-0.4794313371977364
656
+ Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)C4CCOCC4)C[C@@H]3C(=O)NCCN(C)C)cc2c1,-0.9088333870375658
657
+ Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(S(=O)(=O)c4cccnc4)C[C@@H]3C(=O)NCCN(C)C)cc2c1,-0.3037358890399061
658
+ Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(S(=O)(=O)C4CC4)C[C@@H]3C(=O)NCCN(C)C)cc2c1,-0.8910633217880531
659
+ Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(S(=O)(=O)N4CCCCC4)C[C@@H]3C(=O)NCCN(C)C)cc2c1,-0.4949889736831681
660
+ Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(S(=O)(=O)N4CCOCC4)C[C@@H]3C(=O)NCCN(C)C)cc2c1,-0.9222841941001536
661
+ Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(S(=O)(=O)N(C)C)C[C@@H]3C(=O)NCCN(C)C)cc2c1,-1.0034605321095065
662
+ Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(C(=O)c4cccnc4)C[C@@H]3C(=O)NCCN(C)C)cc2c1,-2.3048458317463703
663
+ Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3C(=O)NC[C@H]3CCCN3)cc2c1,0.0181813928293364
664
+ Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(S(=O)(=O)c4ccccc4Cl)C[C@@H]3C(=O)N[C@H]3CCCN(C)C3)cc2c1,0.8188713002527048
665
+ Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(S(=O)(=O)c4ccccc4Cl)C[C@@H]3C(=O)N[C@H]3CCCNC3)cc2c1,0.688776089567544
666
+ O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1)c1cc(-c2ccccc2)on1,-0.6902847025126296
667
+ Cc1nc(-c2cccc(C(F)(F)F)c2)sc1C(=O)N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1,-0.8763044598417189
668
+ O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1)c1nnc(-c2ccc(F)cc2)s1,-1.0170333392987805
669
+ Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1,-0.4250448745513888
670
+ Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1C(=O)N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1,-0.6191455263460416
671
+ O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1)c1cc(-c2ccc(Cl)cc2)on1,-0.2883610274729518
672
+ O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1)c1cc(-c2ccccc2Cl)on1,0.3766990109553028
673
+ O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1)c1cc(-c2ccc(Cl)cc2Cl)on1,0.6142150411566645
674
+ O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1,-1.1223797320691122
675
+ Cc1oc(-c2ccccc2Cl)nc1C(=O)N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1,0.2822463067892843
676
+ Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@]3(C)C(=O)N[C@H]3CCCNC3)cc2c1,-1.4058583993176366
677
+ O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N1C[C@H]2CCNC[C@H]21)c1cc(-c2ccccc2Cl)on1,-0.375846436309156
678
+ O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)NC[C@@H]1CCCN1)c1cc(-c2ccccc2Cl)on1,0.0433514207947966
679
+ CN(C(=O)c1cc(-c2ccccc2Cl)on1)[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1,-0.0191162904470727
680
+ CN(C(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1NC(=O)c1cc(-c2ccccc2Cl)on1)[C@H]1CCCNC1,-1.0962145853464051
681
+ CN(C(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1N(C)C(=O)c1cc(-c2ccccc2Cl)on1)[C@H]1CCCNC1,-1.3995006613146106
682
+ O=CN1CCC[C@H](NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2NC(=O)c2cc(-c3ccccc3Cl)on2)C1,-2.210706348455223
683
+ CC(=O)N1CCC[C@H](NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2NC(=O)c2cc(-c3ccccc3Cl)on2)C1,-2.1112457062718497
chembl4616_ec50_splits.json ADDED
@@ -0,0 +1 @@
 
 
1
+ {"train": [0, 1, 2, 3, 4, 8, 9, 11, 12, 13, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 26, 27, 28, 30, 31, 32, 33, 34, 36, 40, 43, 44, 45, 46, 47, 48, 50, 51, 52, 53, 54, 56, 57, 59, 60, 61, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 82, 84, 85, 86, 87, 89, 90, 91, 92, 94, 96, 98, 99, 100, 101, 102, 103, 105, 106, 107, 109, 111, 113, 114, 115, 116, 117, 118, 119, 120, 121, 126, 127, 128, 129, 130, 131, 132, 133, 138, 139, 140, 141, 143, 144, 145, 146, 147, 148, 150, 151, 152, 153, 154, 155, 157, 158, 159, 161, 162, 163, 164, 167, 168, 170, 171, 173, 174, 175, 176, 178, 179, 180, 181, 182, 184, 185, 186, 187, 189, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 203, 204, 205, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 221, 222, 223, 224, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 247, 248, 250, 251, 252, 253, 254, 255, 256, 257, 260, 261, 262, 263, 265, 266, 267, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 287, 288, 289, 291, 292, 293, 294, 295, 296, 297, 299, 300, 302, 303, 304, 305, 307, 308, 309, 310, 311, 312, 313, 314, 315, 317, 318, 319, 320, 321, 322, 323, 326, 328, 329, 330, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 357, 358, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 372, 373, 375, 376, 377, 378, 379, 380, 381, 382, 383, 385, 387, 388, 390, 391, 392, 394, 395, 398, 399, 400, 401, 402, 403, 406, 408, 409, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 424, 425, 426, 427, 428, 429, 430, 431, 432, 434, 435, 437, 438, 440, 441, 442, 443, 446, 448, 449, 451, 452, 453, 454, 455, 457, 458, 459, 461, 463, 464, 465, 466, 467, 469, 470, 471, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 482, 483, 484, 485, 486, 487, 488, 489, 490, 491, 492, 494, 495, 500, 501, 502, 503, 504, 505, 506, 507, 508, 509, 510, 511, 512, 513, 514, 515, 516, 517, 519, 520, 521, 524, 526, 527, 528, 529, 531, 532, 533, 534, 535, 536, 537, 538, 539, 540, 542, 543, 544, 545, 546, 547, 548, 551, 552, 553, 554, 555, 557, 558, 559, 560, 561, 563, 564, 565, 566, 568, 569, 570, 571, 572, 574, 575, 576, 577, 580, 581, 584, 585, 586, 587, 589, 590, 591, 592, 593, 594, 595, 596, 598, 599, 600, 601, 603, 604, 605, 606, 607, 609, 611, 613, 614, 616, 617, 618, 621, 622, 625, 626, 627, 628, 629, 630, 631, 632, 633, 634, 636, 637, 638, 639, 640, 641, 643, 644, 645, 646, 648, 649, 650, 652, 653, 654, 655, 657, 658, 659, 660, 661, 662, 663, 664, 665, 666, 667, 668, 670, 671, 672, 674, 675, 677, 678, 679, 680], "test": [5, 6, 7, 10, 14, 25, 29, 35, 37, 38, 39, 41, 42, 49, 55, 58, 62, 81, 83, 88, 93, 95, 97, 104, 108, 110, 112, 122, 123, 124, 125, 134, 135, 136, 137, 142, 149, 156, 160, 165, 166, 169, 172, 177, 183, 188, 190, 202, 206, 219, 220, 225, 246, 249, 258, 259, 264, 268, 269, 286, 290, 298, 301, 306, 316, 324, 325, 327, 331, 355, 356, 359, 370, 371, 374, 384, 386, 389, 393, 396, 397, 404, 405, 407, 410, 422, 423, 433, 436, 439, 444, 445, 447, 450, 456, 460, 462, 468, 493, 496, 497, 498, 499, 518, 522, 523, 525, 530, 541, 549, 550, 556, 562, 567, 573, 578, 579, 582, 583, 588, 597, 602, 608, 610, 612, 615, 619, 620, 623, 624, 635, 642, 647, 651, 656, 669, 673, 676, 681]}
chembl4616_ec50_splits_activity.json ADDED
@@ -0,0 +1 @@
 
 
1
+ {"train": [0, 1, 2, 3, 4, 8, 9, 11, 12, 13, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 26, 27, 28, 30, 31, 32, 33, 34, 36, 40, 43, 44, 45, 46, 47, 48, 50, 51, 52, 53, 54, 56, 57, 59, 60, 61, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 82, 84, 85, 86, 87, 89, 90, 91, 92, 94, 96, 98, 99, 100, 101, 102, 103, 105, 106, 107, 109, 111, 113, 114, 115, 116, 117, 118, 119, 120, 121, 126, 127, 128, 129, 130, 131, 132, 133, 138, 139, 140, 141, 143, 144, 145, 146, 147, 148, 150, 151, 152, 153, 154, 155, 157, 158, 159, 161, 162, 163, 164, 167, 168, 170, 171, 173, 174, 175, 176, 178, 179, 180, 181, 182, 184, 185, 186, 187, 189, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 203, 204, 205, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 221, 222, 223, 224, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 247, 248, 250, 251, 252, 253, 254, 255, 256, 257, 260, 261, 262, 263, 265, 266, 267, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 287, 288, 289, 291, 292, 293, 294, 295, 296, 297, 299, 300, 302, 303, 304, 305, 307, 308, 309, 310, 311, 312, 313, 314, 315, 317, 318, 319, 320, 321, 322, 323, 326, 328, 329, 330, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 357, 358, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 372, 373, 375, 376, 377, 378, 379, 380, 381, 382, 383, 385, 387, 388, 390, 391, 392, 394, 395, 398, 399, 400, 401, 402, 403, 406, 408, 409, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 424, 425, 426, 427, 428, 429, 430, 431, 432, 434, 435, 437, 438, 440, 441, 442, 443, 446, 448, 449, 451, 452, 453, 454, 455, 457, 458, 459, 461, 463, 464, 465, 466, 467, 469, 470, 471, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 482, 483, 484, 485, 486, 487, 488, 489, 490, 491, 492, 494, 495, 500, 501, 502, 503, 504, 505, 506, 507, 508, 509, 510, 511, 512, 513, 514, 515, 516, 517, 519, 520, 521, 524, 526, 527, 528, 529, 531, 532, 533, 534, 535, 536, 537, 538, 539, 540, 542, 543, 544, 545, 546, 547, 548, 551, 552, 553, 554, 555, 557, 558, 559, 560, 561, 563, 564, 565, 566, 568, 569, 570, 571, 572, 574, 575, 576, 577, 580, 581, 584, 585, 586, 587, 589, 590, 591, 592, 593, 594, 595, 596, 598, 599, 600, 601, 603, 604, 605, 606, 607, 609, 611, 613, 614, 616, 617, 618, 621, 622, 625, 626, 627, 628, 629, 630, 631, 632, 633, 634, 636, 637, 638, 639, 640, 641, 643, 644, 645, 646, 648, 649, 650, 652, 653, 654, 655, 657, 658, 659, 660, 661, 662, 663, 664, 665, 666, 667, 668, 670, 671, 672, 674, 675, 677, 678, 679, 680], "test": [5, 10, 14, 29, 37, 38, 42, 81, 104, 123, 124, 125, 134, 135, 136, 137, 142, 149, 160, 165, 166, 188, 190, 219, 220, 225, 259, 264, 268, 290, 298, 327, 331, 355, 356, 359, 370, 371, 384, 389, 393, 396, 397, 405, 407, 423, 436, 439, 444, 445, 447, 450, 456, 460, 462, 468, 493, 497, 498, 499, 518, 523, 562, 567, 573, 578, 579, 582, 597, 608, 610, 612, 651]}