Mirror scikit-fingerprints/MoleculeNet_ESOL with Aurigene AI attribution header

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README.md

@@ -0,0 +1,67 @@
+---
+license: unknown
+task_categories:
+- tabular-regression
+- graph-ml
+- tabular-classification
+tags:
+- chemistry
+- biology
+- medical
+- solubility
+- molecular-property-prediction
+- drug-discovery
+- aurigene
+pretty_name: MoleculeNet ESOL
+size_categories:
+- 1K<n<10K
+configs:
+- config_name: default
+  data_files:
+  - split: train
+    path: esol.csv
+---
+
+<!-- aurigene-header -->
+> ### Mirrored by [Aurigene AI](https://huggingface.co/Aurigene-AI)
+> **Discovery stage:** Lead optimization
+>
+> Aqueous solubility (log mol/L) for small organic molecules. Regression, the standard solubility benchmark.
+>
+> **Rows:** 1,128 (esol.csv 1,128)
+>
+> Pairs with [`Aurigene-AI/MoLFormer-XL-both-10pct`](https://huggingface.co/Aurigene-AI/MoLFormer-XL-both-10pct) from our model catalogue.
+>
+> Upstream: [`scikit-fingerprints/MoleculeNet_ESOL`](https://huggingface.co/datasets/scikit-fingerprints/MoleculeNet_ESOL) - all credit to the original authors and to the researchers who produced the underlying data; the dataset card and licence below are theirs.
+>
+> Explore the rest of the catalogue: [Molecule Explorer](https://huggingface.co/spaces/Aurigene-AI/molecule-explorer) - [Protein Target Explorer](https://huggingface.co/spaces/Aurigene-AI/protein-target-explorer) - [Drug Discovery Model Hub](https://huggingface.co/spaces/Aurigene-AI/drug-discovery-model-hub)
+
+---
+
+# MoleculeNet ESOL
+
+ESOL (Estimated SOLubility) dataset [[1]](#1), part of MoleculeNet [[2]](#2) benchmark. It is intended to be used through 
+[scikit-fingerprints](https://github.com/scikit-fingerprints/scikit-fingerprints) library.
+
+The task is to predict aqueous solubility. Targets are log-transformed, and the unit is log mols per litre (log Mol/L).
+
+| **Characteristic** | **Description** |
+|:------------------:|:---------------:|
+|        Tasks       |        1        |
+|      Task type     |    regression   |
+|    Total samples   |       1128      |
+|  Recommended split |     scaffold    |
+| Recommended metric |       RMSE      |
+
+## References
+<a id="1">[1]</a> 
+John S. Delaney
+"ESOL: Estimating Aqueous Solubility Directly from Molecular Structure"
+J. Chem. Inf. Comput. Sci. 2004, 44, 3, 1000–1005
+https://pubs.acs.org/doi/10.1021/ci034243x
+
+<a id="2">[2]</a> 
+Wu, Zhenqin, et al.
+"MoleculeNet: a benchmark for molecular machine learning."
+Chemical Science 9.2 (2018): 513-530
+https://pubs.rsc.org/en/content/articlelanding/2018/sc/c7sc02664a

esol.csv

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+COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl ,-4.02
+CCN(CC)C(=O)C(=CCOP(=O)(OC)OC)Cl,0.523
+CC34CCC1C(=CCc2cc(O)ccc12)C3CCC4=O,-5.282
+CCOC(=O)c1ccccc1S(=O)(=O)NN(C=O)c2nc(Cl)cc(OC)n2,-4.576
+COc1ccc(cc1)N(=O)=O,-2.41
+CCCCCCCl,-3.12
+Clc1cc(c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl,-9.16
+OCC1OC(CO)(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O,-0.41
+CCCCCCCCCCCCCCCCCCCCCCCCCC,-8.334
+CCN2c1ccccc1N(C)C(=O)c3cccnc23 ,-3.324
+CC(Cl)Cl,-1.29
+Nc1ccc(cc1)S(N)(=O)=O,-1.34
+CCCN(CCC)c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O,-6.49
+ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,-4.64
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+ClC(Cl)(Cl)Cl,-2.31
+O=N(=O)c1cc(Cl)c(Cl)cc1,-3.2
+OC1CCCCCCC1,-1.29
+CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,-3.999
+CCOc1ccc(NC(N)=O)cc1,-2.17
+C/C1CCC(\C)CC1,-4.47
+c1cnc2c(c1)ccc3ncccc23,-2.68
+COC(C)(C)C,-0.24
+COc1ccc(C=CC)cc1,-3.13
+CCCCCCCCCCCCCCCCO,-7
+O=c1cc[nH]c(=O)[nH]1 ,-1.488
+Nc1ncnc2nc[nH]c12 ,-2.12
+Clc1cc(Cl)c(cc1Cl)c2cccc(Cl)c2Cl ,-7.21
+COc1ccc(cc1)C(O)(C2CC2)c3cncnc3 ,-2.596
+c1ccc2c(c1)c3cccc4c3c2cc5ccccc54,-8.23
+O=C(Nc1ccccc1)Nc2ccccc2,-3.15
+CCC1(C(=O)NC(=O)NC1=O)c2ccccc2 ,-2.322
+Clc1ccc(cc1)c2cccc(Cl)c2Cl ,-6.29
+CC(C)c1ccc(NC(=O)N(C)C)cc1,-3.536
+CCN(CC)C(=O)CSc1ccc(Cl)nn1,-1.716
+CCC(C)(C)CO,-1.04
+CCCOC(=O)CCC,-1.75
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+CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,-4.2
+C1CCCCCC1,-3.51
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+CC(C)c1ccccc1C,-3.76
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+CC(C)CC(C)C,-4.26
+o1c2ccccc2c3ccccc13,-4.6
+CCOC2Oc1ccc(OS(C)(=O)=O)cc1C2(C)C,-3.42
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+CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO,-3.11
+OCC1OC(O)C(O)C(O)C1O,0.74
+Cc1cccc(O)c1,-0.68
+CC2Cc1ccccc1N2NC(=O)c3ccc(Cl)c(c3)S(N)(=O)=O ,-3.586
+CCC(C)C(=O)OC2CC(C)C=C3C=CC(C)C(CCC1CC(O)CC(=O)O1)C23 ,-6.005
+O=N(=O)c1ccc(cc1)N(=O)=O,-3.39
+CCC1(C(=O)NC(=O)NC1=O)C2=CCC3CCC2C3,-2.696
+CCCCCCCCCC(=O)OCC,-4.1
+CN(C)C(=O)Nc1ccccc1,-1.6
+CCCOCC,-0.66
+CC(C)O,0.43
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+ClC(Br)Br,-1.9
+CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2,-4.43
+CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,-3.37
+ClCc1ccccc1,-2.39
+C/C=C/C=O,0.32
+CON(C)C(=O)Nc1ccc(Br)c(Cl)c1,-3.924
+Cc1c2ccccc2c(C)c3ccccc13,-6.57
+CCCCCC(=O)OC,-1.87
+CN(C)C(=O)Nc1ccc(c(Cl)c1)n2nc(oc2=O)C(C)(C)C,-4.328
+CC(=O)Nc1ccc(F)cc1,-1.78
+CCc1cccc(CC)c1N(COC)C(=O)CCl ,-3.26
+C1CCC=CC1,-2.59
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+c1cncnc1,1.1
+Clc1ccc(cc1)N(=O)=O,-2.92
+CCC(=O)OC,-0.14
+Clc1ccccc1N(=O)=O,-2.55
+CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,-4.77
+CN1CC(O)N(C1=O)c2nnc(s2)C(C)(C)C,-1.877
+O=N(=O)c1ccccc1,-1.8
+Ic1ccccc1,-3.01
+CC2Nc1cc(Cl)c(cc1C(=O)N2c3ccccc3C)S(N)(=O)=O ,-3.78
+COc1ccccc1OCC(O)COC(N)=O,-0.985
+CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC ,-4.19
+Oc1cccc(Cl)c1Cl,-1.3
+CCCC(=O)OC,-1.92
+CCC(=O)Nc1ccc(Cl)c(Cl)c1,-3
+Nc3nc(N)c2nc(c1ccccc1)c(N)nc2n3,-2.404
+CCCCCC(=O)OCC,-2.35
+OCC(O)C2OC1OC(OC1C2O)C(Cl)(Cl)Cl ,-1.84
+CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C,-5.47
+COc1nc(NC(C)C)nc(NC(C)C)n1,-2.478
+CCCCCCC=C,-4.44
+Cc1ccc(N)cc1,-1.21
+Nc1nccs1 ,-0.36
+c1ccccc1(OC(=O)NC),-1.803
+CCCC(O)CC,-0.8
+c3ccc2c(O)c1ccccc1cc2c3 ,-4.73
+Cc1ccc2cc3ccccc3cc2c1,-6.96
+Cc1cccc(C)c1C,-3.2
+CNC(=O)Oc1ccc(N(C)C)c(C)c1,-2.36
+CCCCCCCC(C)O,-2.74
+CN(C(=O)NC(C)(C)c1ccccc1)c2ccccc2,-3.35
+CCCC(=O)CC,-0.83
+Oc1c(Br)cc(C#N)cc1Br ,-3.33
+Clc1ccc(cc1Cl)c2ccccc2 ,-6.39
+CN(C(=O)COc1nc2ccccc2s1)c3ccccc3,-4.873
+Oc1cccc2ncccc12 ,-2.54
+CC1=C(SCCO1)C(=O)Nc2ccccc2,-3.14
+CCOc2ccc1nc(sc1c2)S(N)(=O)=O ,-3.81
+Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,-4.28
+ClCBr,-0.89
+CCC1(CC)C(=O)NC(=O)N(C)C1=O ,-2.23
+CC(=O)OCC(=O)C3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,-4.63
+NC(=O)NCc1ccccc1 ,-0.95
+CN(C)C(=O)Nc1ccc(C)c(Cl)c1,-3.483
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+OC1CCCCCC1,-0.88
+CS(=O)(=O)c1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl ,-2.154
+CCCC(C)C1(CC)C(=O)NC(=S)NC1=O ,-3.36
+CC(=O)Nc1nnc(s1)S(N)(=O)=O ,-2.36
+Oc1ccc(cc1)N(=O)=O,-0.74
+ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl,-6.307
+C1CCOC1,0.49
+Nc1ccccc1N(=O)=O,-1.96
+Clc1cccc(c1Cl)c2cccc(Cl)c2Cl,-7.28
+CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 ,-3.81
+Cc1c(cccc1N(=O)=O)N(=O)=O,-3
+CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,-4.42
+CCN(CC)c1nc(Cl)nc(n1)N(CC)CC,-4.411
+ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2=O ,-5.4
+c1(Br)c(Br)cc(Br)cc1,-4.5
+OC3N=C(c1ccccc1)c2cc(Cl)ccc2NC3=O ,-3.952
+O=C1NC(=O)NC(=O)C1(C(C)CCC)CC=C,-2.356
+c1(O)c(C)ccc(C(C)C)c1,-2.08
+C1SC(=S)NC1(=O),-1.77
+Oc1ccc(c(O)c1)c3oc2cc(O)cc(O)c2c(=O)c3O ,-3.083
+ClC1(C(=O)C2(Cl)C3(Cl)C14Cl)C5(Cl)C2(Cl)C3(Cl)C(Cl)(Cl)C45Cl,-5.259
+CCN(CC)C(=S)SSC(=S)N(CC)CC,-4.86
+C1CCCCC1,-3.1
+ClC1=C(Cl)C(Cl)(C(=C1Cl)Cl)C2(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl,-7.278
+CN(C)C=Nc1ccc(Cl)cc1C,-2.86
+CC34CCc1c(ccc2cc(O)ccc12)C3CCC4=O,-5.24
+CCCCCCCCO,-2.39
+CCSCC,-1.34
+ClCCCl,-1.06
+CCC(C)(C)Cl,-2.51
+ClCCBr,-1.32
+Nc1ccc(cc1)N(=O)=O,-2.37
+OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O,-0.244
+CCN2c1ncccc1N(CC)C(=O)c3cccnc23 ,-2.86
+Clc1ccccc1,-2.38
+CCCCCCCC=C,-5.05
+Brc1ccc(I)cc1,-4.56
+CCC(C)(O)CC,-0.36
+CCCCCc1ccccc1,-4.64
+NC(=O)NC1NC(=O)NC1=O ,-1.6
+OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23,-4.571
+ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2,-7.2
+CC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,-5.184
+Clc1cccc2ccccc12,-3.93
+CCN2c1ccccc1N(C)C(=O)c3ccccc23 ,-4.749
+CCCCC(C)O,-0.89
+CCCC1CCCC1,-4.74
+CCOC(=O)c1cncn1C(C)c2ccccc2,-4.735
+Oc1ccc(Cl)c(Cl)c1,-1.25
+CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,-8.017
+c2ccc1ocnc1c2,-1.16
+CCCCCO,-0.6
+CCN(CC)c1ccccc1,-3.03
+Fc1cccc(F)c1,-2
+ClCCC#N ,-0.29
+CC(C)(C)Cc1ccccc1,-4.15
+O=C1NC(=O)NC(=O)C1(CC)c1ccccc1,-2.322
+Clc1ccccc1I,-3.54
+c2ccc1[nH]nnc1c2,-0.78
+CNC(=O)Oc1cccc2CC(C)(C)Oc12,-2.8
+Cc1cccc(C)c1O,-1.29
+CC(C)C(C)O,-0.18
+c1ccccc1C(O)c2ccccc2,-2.55
+CCCCCCCCCC(=O)OC,-4.69
+COP(=S)(OC)Oc1ccc(cc1Cl)N(=O)=O,-4.31
+CC(C)CBr,-2.43
+CCI,-1.6
+CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C,-1.95
+CCCCCCBr,-3.81
+CCCC(C)C,-3.74
+Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F,-7.321
+CCc1cccc(C)c1N(C(C)COC)C(=O)CCl ,-2.73
+ON=Cc1ccc(o1)N(=O)=O ,-2.19
+CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,-8.003
+Nc1nc[nH]n1,0.522
+BrC(Br)Br,-1.91
+COP(=O)(OC)C(O)C(Cl)(Cl)Cl,-0.22
+CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc12,-5.233
+OCc1ccccc1,-0.4
+O=c2c(C3CCCc4ccccc43)c(O)c1ccccc1o2 ,-2.84
+Oc1ccc(Br)cc1,-1.09
+CC(C)Br,-1.59
+CC(C)CC(C)(C)C,-4.74
+O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O,-2.89
+CN2C(=O)CN=C(c1ccccc1)c3cc(ccc23)N(=O)=O,-3.796
+CCC,-1.94
+Nc1cc(nc(N)n1=O)N2CCCCC2 ,-1.989
+Nc2cccc3nc1ccccc1cc23 ,-4.22
+c1ccc2cc3c4cccc5cccc(c3cc2c1)c45,-8.49
+OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,-5.666
+C1Cc2cccc3cccc1c23,-4.63
+CCOP(=S)(OCC)SC(CCl)N2C(=O)c1ccccc1C2=O,-6.34
+Brc1ccc(Br)cc1,-4.07
+Cn2c(=O)on(c1ccc(Cl)c(Cl)c1)c2=O,-2.82
+Oc1ccc(cc1)c2ccccc2,-3.48
+CC1=C(CCCO1)C(=O)Nc2ccccc2 ,-2.56
+CCOC=C,-0.85
+CCC#C,-1.24
+COc1ncnc2nccnc12 ,-1.11
+CCCCC(C)(O)CC,-1.6
+Clc1ccc(Cl)cc1,-3.27
+O=C1N(COC(=O)C)C(=O)C(N1)(c2ccccc2)c3ccccc3,-4.47
+CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O,-1.981
+Cc1c[nH]c2ccccc12 ,-2.42
+COc2ncc1nccnc1n2,-1.11
+CNC(=O)Oc1ccccc1C2OCCO2,-1.57
+C1N(C(=O)NCC(C)C)C(=O)NC1,-2.15
+CC#N,0.26
+CCOC(=O)NCCOc2ccc(Oc1ccccc1)cc2,-4.7
+CC(=O)N(S(=O)c1ccc(N)cc1)c2onc(C)c2C ,-3.59
+ClCC(Cl)(Cl)Cl,-2.18
+CCCCO,0
+CC1CCCCC1NC(=O)Nc2ccccc2,-4.11
+Clc1cc(Cl)cc(Cl)c1,-4.48
+O=Cc1ccco1,-0.1
+CC(C)CCO,-0.51
+O=Cc2ccc1OCOc1c2 ,-1.63
+CC(=C)C,-2.33
+O=Cc1ccccc1,-1.19
+CC(=C)C(=C)C,-2.4
+CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc21)C(C)C,-4.71
+O2c1ccccc1N(C)C(=O)c3cccnc23 ,-3.672
+C1c2ccccc2c3ccccc13,-5
+CC1CCCCC1,-3.85
+NC(=N)NS(=O)(=O)c1ccc(N)cc1 ,-1.99
+COC(=O)c1ccc(O)cc1,-1.827
+CC1CCCO1,0.11
+CC3C2CCC1(C)C=CC(=O)C(=C1C2OC3=O)C,-3.09
+OCC2OC(Oc1ccccc1CO)C(O)C(O)C2O,-0.85
+CCCI,-2.29
+CCNc1nc(NC(C)C)nc(SC)n1,-3.04
+CCCO,0.62
+CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,-3.817
+CCCC(C)O,-0.29
+OC(C(=O)c1ccccc1)c2ccccc2,-2.85
+Cc1ccc(O)c(C)c1,-1.19
+Clc1cccc(c1)N(=O)=O,-2.77
+Cc2c(N)c(=O)n(c1ccccc1)n2C,-0.624
+Clc1ccc(c(Cl)c1)c2cc(Cl)ccc2Cl ,-6.57
+ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl,-4.92
+CCNc1nc(NC(C)(C)C)nc(SC)n1,-4
+CCC(C)CCO,-0.71
+Cc2ncc1nccnc1n2,-0.12
+CC23Cc1cnoc1C=C2CCC4C3CCC5(C)C4CCC5(O)C#C,-5.507
+CCCCI,-2.96
+Brc1ccc2ccccc2c1,-4.4
+CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CC(O)C5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C ,-4.081
+FC(F)(F)c1ccccc1,-2.51
+CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,-6.144
+c1ccc2c(c1)sc3ccccc23,-4.38
+Clc1ccc(c(Cl)c1)c2ccc(Cl)c(Cl)c2Cl ,-7.8
+Clc1ccc(c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl ,-8.01
+CC(=O)CC(c1ccccc1)c3c(O)c2ccccc2oc3=O ,-3.893
+c1ccccc1C(O)C(O)c2ccccc2,-1.93
+COC(=O)c1ccccc1C(=O)OC,-1.66
+CCCCCCCC(=O)OCC,-3.39
+CCSSCC,-2.42
+CCOCCOCC,-0.77
+Clc1cc(Cl)c(Cl)cc1Cl,-5.56
+Nc1ccc(cc1)c2ccc(N)cc2,-2.7
+CCCCCC=C,-3.73
+CCCCc1c(C)nc(NCC)[nH]c1=O,-3.028
+O=C1NC(=O)NC(=O)C1(CC)C(C)CCC,-2.39
+Nc1ccccc1Cl,-1.52
+COc1cccc(Cl)c1,-2.78
+CCCCN(CC)C(=O)SCCC,-3.53
+CCCCOC=O,-1.37
+CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C2CCC1(O)C(=O)CO,-3.18
+BrC(Cl)Cl,-1.54
+CC34CC(=O)C1C(CCC2=CC(=O)CCC12C)C3CCC4(=O) ,-3.48
+c1ccc(cc1)c2ccc(cc2)c3ccccc3,-7.11
+Oc1ccc(C=O)cc1,-0.96
+CBr,-0.79
+Cc1cc(ccc1NS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccccc2,-3.8
+CC(=O)CC(c1ccc(Cl)cc1)c2c(O)c3ccccc3oc2=O,-5.839
+CCc1ccc2ccccc2c1,-4.29
+Nc1c(C)c[nH]c(=O)n1 ,-1.458
+Clc2c(Cl)c(Cl)c(c1ccccc1)c(Cl)c2Cl ,-7.92
+c1c(NC(=O)c2ccccc2(I))cccc1,-4.21
+Cc3cc2nc1c(=O)[nH]c(=O)nc1n(CC(O)C(O)C(O)CO)c2cc3C,-3.685
+Fc1ccccc1Br,-2.7
+Oc1ccc(Cl)cc1Cl,-1.55
+CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc2cccc(Oc3ccccc3)c2,-6.291
+CN2C(=C(O)c1ccccc1S2(=O)=O)C(=O)Nc3ccccn3 ,-4.16
+O=C1N(COC(=O)CC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-4.907
+C1CCCC1,-2.64
+Cc1ccccc1N,-2.21
+c1(OC)ccc(CC=C)cc1,-2.92
+CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1 ,-2.93
+CC(C)C=C,-2.73
+Oc1ccccn1,1.02
+CC,-1.36
+Clc1ccccc1Cl,-3.05
+Sc2nc1ccccc1s2 ,-3.18
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+COc2c1occc1cc3ccc(=O)oc23 ,-3.664
+CC(=O)N,1.58
+Cc1cccc2ccccc12,-3.7
+CCN(CC)C(=O)C(C)Oc1cccc2ccccc12 ,-3.57
+CC(O)C(C)(C)C,-0.62
+CCCC(=O)OCC,-1.36
+CC2=CC(=O)c1ccccc1C2=O ,-3.03
+c1ccc2c(c1)ccc3ccccc32,-5.26
+Cc1ccnc(C)c1,0.38
+CCCCCCCCCO,-3.01
+BrCBr,-1.17
+CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,-3.59
+Cc1ccc2cc(C)ccc2c1,-4.89
+CCSC(=O)N(CC(C)C)CC(C)C,-3.68
+O=N(=O)OCC(CON(=O)=O)ON(=O)=O ,-2.22
+Nc1cccc(c1)N(=O)=O,-2.19
+CCCCCl,-2.03
+ClC(Cl)(Cl)C(NC=O)N1C=CN(C=C1)C(NC=O)C(Cl)(Cl)Cl ,-4.19
+Cn2cc(c1ccccc1)c(=O)c(c2)c3cccc(c3)C(F)(F)F,-4.445
+Nc3cc2c1ccccc1ccc2c4ccccc34 ,-6.2
+CC12CCC3C(CCc4cc(O)ccc34)C2CCC1=O,-3.955
+CCN2c1ccccc1N(C)C(=S)c3cccnc23 ,-4.706
+CC1CO1,-0.59
+O=C3CN=C(c1ccccc1)c2cc(ccc2N3)N(=O)=O,-3.796
+CCNC(=S)NCC,-1.46
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+}