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SMILES
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389
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CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2 | 16.98 |
CNC(=O)Nc1c(OCCN2CCCC2)c(OC)c2occc2c1OC | 0.8 |
O=C(NCCN1CCN=C1c1ccncc1)Nc1ccc(C(=O)O)cc1 | 0.35 |
CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H]([C@H](C)N)CC[C@H]2N)[C@H](O)[C@H]1N(C)C(=O)CN | 0.23 |
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3cnns3)CS[C@H]12)c1csc(N)n1 | 0.2 |
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN)S[C@H]12 | 0.23 |
C[N+]1(CC2CC2)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21 | 1.12 |
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C)(NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)C(=O)N12 | 4.02 |
C[C@@H](N)[C@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)[C@@H](O)[C@@H](O)[C@@H](N(C)C(=O)CN)[C@H]2O)O1 | 0.27 |
O=S(=O)(O)c1cc(O)ccc1O | 0.12 |
CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12)c1ccc(O)cc1 | 0.27 |
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)O)c3cc[nH]n3)[C@H]2SC1 | 0.22 |
CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21 | 4.06 |
O=[N+]([O-])OC[C@H](O)CO | 0.76 |
CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1 | 1.53 |
N=C(N)N[C@@H](CS)C(=O)O | 0.25 |
CC(N)CCCC(C)(C)O | 2.14 |
Cc1ccc(S(=O)(=O)NC(=O)N[C@H]2[C@H]3CC[C@@](C)([C@H]2O)C3(C)C)cc1 | 0.27 |
CN(C)CCCNC(=O)/C(=C/CCCCC(=O)NO)COc1cccc2ccccc12 | 0.45 |
CC(C)NCC(O)c1cc(O)cc(O)c1 | 6.03 |
COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 | 15.45 |
CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1 | 0.15 |
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21 | 0.88 |
Cc1ccc2c(-c3ccccc3)nc(=O)n(C(C)C)c2c1 | 0.52 |
Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cn2)n1 | 0.91 |
C[C@@H](N/C(=N\c1ccncc1)NC#N)C(C)(C)C | 1.1 |
COC[C@@H](O)CN(C(C)=O)c1c(I)c(C(=O)NC[C@H](O)CO)c(I)c(C(=O)NC[C@H](O)CO)c1I | 0.2 |
CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccsc2)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21 | 0.11 |
C=C[C@@H]1CNCC[C@@H]1CCCc1ccnc2ccc(OC)cc12 | 24.4 |
Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | 3.8 |
CC(=O)O[C@H]1C[C@]2(O)[C@H]3CC[C@H]4C[C@H](O[C@H]5C[C@@H](O)[C@@H](O[C@H]6C[C@@H](O)[C@@H](O[C@H]7C[C@@H](O)[C@@H](O)[C@H](C)O7)[C@H](C)O6)[C@H](C)O5)CC[C@@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1 | 0.78 |
CSCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O | 0.73 |
CN(C(=O)CC(=O)N(C)c1c(I)c(C(=O)N[C@H](CO)[C@H](O)CO)c(I)c(C(=O)N[C@H](CO)[C@H](O)CO)c1I)c1c(I)c(C(=O)N[C@H](CO)[C@H](O)CO)c(I)c(C(=O)N[C@H](CO)[C@H](O)CO)c1I | 0.23 |
C/C(=C\c1csc(C)n1)[C@@H]1C[C@H]2[C@@H](CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1)N2CCOC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2c[nH]c3nc(N)nc(=O)c-3n2)cc1)C(=O)O)C(=O)O | 0.09 |
Nc1ccn(C2COC(CO)S2)c(=O)n1 | 1.18 |
Nc1ccn(C2COC(CO)S2)c(=O)n1 | 0.84 |
[NH3+]C1(C(=O)[O-])CC1 | 0.73 |
CC(C)[NH+](CCC(c1ccccc1)c1cc(CO)ccc1O)C(C)C | 2.41 |
C[NH+]1CCN(c2ncc(-c3cc(Cl)cc(Cl)c3Cl)c(N)n2)CC1 | 15.31 |
CCc1nc2c(N)[nH+]c3ccccc3c2n1CCCCNS(C)(=O)=O | 3.1 |
Nc1nc(NC2CC2)c2ncn(C3C=CC(CO)C3)c2n1 | 0.84 |
COc1cc2c(cc1OC)CN(c1cc(N)c3cc(OC)c(OC)cc3[nH+]1)CC2 | 6.3 |
CC(=O)NCCCS(=O)(=O)[O-] | 0.3 |
CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O | 0.32 |
CCCC(=O)Nc1ccc(OCC(O)C[NH2+]C(C)C)c(C(C)=O)c1 | 1.7 |
CC[NH+](CC)CCNC(=O)c1ccc(NC(C)=O)cc1 | 1.9 |
CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c([O-])c2ccccc2oc1=O | 0.24 |
CC(=O)Nc1ccc(O)cc1 | 1 |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 0.37 |
CC(=O)NC(CS)C(=O)[O-] | 0.55 |
CCC(OC(C)=O)C(CC(C)[NH+](C)C)(c1ccccc1)c1ccccc1 | 8.3 |
CC(=O)Oc1ccccc1C(=O)[O-] | 0.22 |
[NH3+]C(C(=O)[O-])C1CC(Cl)=NO1 | 0.5 |
O=C(OC1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1 | 4.3 |
CC1=NC(=O)C(CC[NH+](C(C)C)C(C)C)(c2ccccc2)C2CCCCN12 | 0.58 |
Nc1nc2c(ncn2COCCO)c(=O)[nH]1 | 0.71 |
Nc1ncnc2c1ncn2CCOCP(=O)([O-])[O-] | 0.42 |
CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 | 0.98 |
Cc1c(CN(C)C(=O)/C=C/C2=CNC3=[NH+]C(=O)CCC3=C2)oc2ccccc12 | 0.43 |
CC[C@H]1C2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2[C@H]5O)[NH+]3[C@@H]1O | 4 |
CC(C)(C)[NH2+]CC(O)c1ccc(O)c(CO)c1 | 1.9 |
C=CC[N+]12CCC34c5ccccc5N5/C=C6/C7CC8C9(CC[N+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/C(CC31)/C(=C/CO)C2)C54)C69 | 0.32 |
[NH3+]CCCC(O)(P(=O)([O-])[O-])P(=O)([O-])O | 0.33 |
CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1 | 0.45 |
COc1cc2[nH+]c(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC | 1.5 |
C=CC[NH+]1CCCC1CNC(=O)c1cc2n[nH]nc2cc1OC | 1.6 |
O=c1[nH]cnc2[nH]ncc12 | 0.58 |
C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 | 35.37 |
CCCS(=O)CCC[NH+](CC)CC(O)COc1ccc(C#N)cc1 | 1.8 |
CNC(=O)C(c1ccccc1)N1CCc2cc(OC)c(OC)cc2C1CCc1ccc(C(F)(F)F)cc1 | 9.75 |
C[NH+](C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 | 2.2 |
Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O | 1.1 |
C=CC[NH+]1CCCC1CNC(=O)c1cc(S(=O)(=O)NC)c(N)cc1OC | 2.3 |
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 | 0.8 |
C=CCc1ccccc1OCC(O)C[NH2+]C(C)C | 3.2 |
CCCCCC(O)/C=C/C1C(O)CC(=O)C1CCCCCCC(=O)[O-] | 2.4 |
[NH3+]C12CC3CC(CC(C3)C1)C2 | 6.6 |
CC1(C)SC2C([NH+]=CN3CCCCCC3)C(=O)N2C1C(=O)[O-] | 0.37 |
COc1cc(N)cn[n+]1-c1ccccc1 | 4 |
[NH3+]CCC[NH2+]CCSP(=O)([O-])[O-] | 0.09 |
NC1CC(NC(=O)C(O)CC[NH3+])C(OC2OC(CO)C(O)C([NH3+])C2O)C(O)C1OC1OC(C[NH3+])C(O)C(O)C1O | 0.16 |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1 | 2.2 |
[NH3+]CCCCCC(=O)[O-] | 0.39 |
[NH3+]CC(=O)CCC(=O)[O-] | 0.12 |
Nc1ccc(O)c(C(=O)[O-])c1 | 0.33 |
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1 | 60 |
C[NH+](C)CCC=C1c2ccccc2CCc2ccccc21 | 8.7 |
CCOC(=O)C1=C(COCC[NH3+])NC(C)=C(C(=O)OC)C1c1ccccc1Cl | 17 |
CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O | 7.33 |
CC1(C)SC2C(NC(=O)C([NH3+])c3ccc(O)cc3)C(=O)N2C1C(=O)[O-] | 0.25 |
CCNC(=O)C1CC(n2ccc3c(NC(CC)Cc4sccc4Cl)ncnc32)C(O)C1O | 0.84 |
CC([NH3+])Cc1ccccc1 | 6.1 |
CC1/C=C\C=C/C=C\C=C/C=C\C=C/C=C\C(OC2OC(C)C(O)C([NH3+])C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)[O-] | 0.62 |
CC1(C)SC2C(NC(=O)C([NH3+])c3ccccc3)C(=O)N2C1C(=O)[O-] | 0.22 |
Nc1cc(-c2ccncc2)c[nH]c1=O | 1.3 |
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccccc12 | 1.6 |
CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3cccc(C)c3[nH+]c12 | 0.3 |
N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1 | 0.21 |
CCC1=CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1 | 12 |
CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)NC4CC(O)C(O)NC(=O)C5C(O)C(C)CN5C(=O)C(C(C)O)NC(=O)C(C(O)C(O)c5ccc(O)cc5)NC(=O)C5CC(O)CN5C(=O)C(C(C)O)NC4=O)cc3)cc2)cc1 | 0.57 |
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TDC VDss
Volume of Distribution at Steady State dataset [1], part of TDC [2] benchmark. It is intended to be used through scikit-fingerprints library.
The task is to predict the volume of distribution at steady state (VDss) that measures the degree of drug's concentration in body tissue compared to concentration in blood [1]_ [2]_.
This dataset is a part of "distribution" subset of ADME tasks.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | classification |
| Total samples | 1130 |
| Recommended split | scaffold |
| Recommended metric | Spearman correlation |
References
[1] Lombardo, Franco, and Yankang Jing. "In Silico Prediction of Volume of Distribution in Humans. Extensive Data Set and the Exploration of Linear and Nonlinear Methods Coupled with Molecular Interaction Fields Descriptors" Journal of Chemical Information and Modeling 56.10 (2016): 2042-2052. https://doi.org/10.1021/acs.jcim.6b00044
[2] Huang, Kexin, et al. "Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development" Proceedings of Neural Information Processing Systems, NeurIPS Datasets and Benchmarks, 2021 https://openreview.net/forum?id=8nvgnORnoWr
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