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An RDKit implementation of Smallest Maximum Intramolecular Distance
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| #!/usr/bin/env python | |
| import sys | |
| from rdkit import Chem | |
| from rdkit.Chem.rdmolops import Get3DDistanceMatrix | |
| import numpy as np | |
| from rdkit.Chem import AllChem | |
| # An RDKit implementation of Smallest Maximum Intramolecular Distance | |
| # https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.9b00692 | |
| def has_bad_bonds(mol): | |
| for bnd in mol.GetBonds(): | |
| if bnd.GetBondType() == Chem.BondType.UNSPECIFIED: | |
| return True | |
| return False | |
| def smid(mol): | |
| max_dist_list = [] | |
| for conf in mol.GetConformers(): | |
| conf_id = conf.GetId() | |
| mat = Get3DDistanceMatrix(mol,confId=conf_id) | |
| max_dist_list.append(np.amax(mat)) | |
| return min(max_dist_list) | |
| def main(): | |
| num_confs = 25 | |
| energy_cutoff = 5.0 | |
| if len(sys.argv) != 2: | |
| print(f"usage: {sys.argv[0]} infile.sdf",file=sys.stderr) | |
| sys.exit(0) | |
| suppl = Chem.SDMolSupplier(sys.argv[1]) | |
| for idx,mol in enumerate(suppl): | |
| if mol is None: | |
| continue | |
| if has_bad_bonds(mol): | |
| print(f"Molecule {idx} {mol.GetProp('_Name')} has a zero order bond, skipping",file=sys.stderr) | |
| continue | |
| # Generate conformers | |
| mol = Chem.AddHs(mol) | |
| AllChem.EmbedMultipleConfs(mol,numConfs=num_confs,numThreads=0) | |
| # Minimize the conformers | |
| mmff_res = AllChem.MMFFOptimizeMoleculeConfs(mol) | |
| # Remove conformers with energy - min_energy > energy_cutoff | |
| conf_id_list = [x.GetId() for x in mol.GetConformers()] | |
| conf_energy_list = [x[1] for x in mmff_res] | |
| min_energy = min(conf_energy_list) | |
| for cid, energy in zip(conf_id_list,conf_energy_list): | |
| delta = energy-min_energy | |
| if delta > energy_cutoff: | |
| mol.RemoveConformer(cid) | |
| smid_val = smid(mol) | |
| print(f"{mol.GetProp('_Name')} {smid_val:.2f}") | |
| if __name__ == "__main__": | |
| main() |
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| CHEMBL518506 | |
| dotmatics | |
| mol io | |
| 26 28 0 0 0 0 0 0 0 0999 V2000 | |
| -2.9589 1.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2427 2.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.8292 1.5148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.0022 1.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.5161 2.1838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.2704 1.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.9395 2.4144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.2704 1.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.6068 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.5161 0.8457 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.0929 1.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5790 1.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4015 1.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.7378 0.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.5603 0.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.8967 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.2517 0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.4293 0.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.6562 2.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.4832 2.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.8967 3.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.4832 4.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.8967 5.0958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.6562 4.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2427 3.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL518506 | |
| > <PXR activity> | |
| 2.3 | |
| > <SMID> | |
| 12.24 | |
| $$$$ | |
| CHEMBL516847 | |
| dotmatics | |
| mol io | |
| 27 29 0 0 0 0 0 0 0 0999 V2000 | |
| 6.0188 -0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.4323 -0.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 4.9999 -0.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 4.1046 0.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7682 0.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.6911 -0.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.0220 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2444 -1.2014 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.9356 -0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL516847 | |
| > <PXR activity> | |
| 0.8 | |
| > <SMID> | |
| 14.32 | |
| $$$$ | |
| CHEMBL458086 | |
| dotmatics | |
| mol io | |
| 25 27 0 0 0 0 0 0 0 0999 V2000 | |
| 5.3498 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.7633 -0.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 4.3309 -0.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2444 0.2939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.4355 0.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.0991 1.2213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.0220 -0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.3530 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.5754 -0.8650 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.2665 0.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5974 -0.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.8419 -0.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7555 0.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0000 1.0951 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL458086 | |
| > <PXR activity> | |
| 64.0 | |
| > <SMID> | |
| 12.78 | |
| $$$$ | |
| CHEMBL510937 | |
| dotmatics | |
| mol io | |
| 31 34 0 0 0 0 0 0 0 0999 V2000 | |
| 7.2915 -0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.7050 -0.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.9888 -1.2785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2726 -0.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.1861 -0.0425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 5.0408 0.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9637 -0.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2946 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 4.2082 -0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.5391 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.7836 -0.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 3.3662 0.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 0.4861 0.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0000 -0.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4861 -0.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL510937 | |
| > <PXR activity> | |
| 4.1 | |
| > <SMID> | |
| 15.78 | |
| $$$$ | |
| CHEMBL459966 | |
| dotmatics | |
| mol io | |
| 30 33 0 0 0 0 0 0 0 0999 V2000 | |
| 6.1723 -0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.5858 -0.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2.2470 0.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.0025 0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL459966 | |
| > <PXR activity> | |
| 6.7 | |
| > <SMID> | |
| 14.69 | |
| $$$$ | |
| CHEMBL456528 | |
| dotmatics | |
| mol io | |
| 21 22 0 0 0 0 0 0 0 0999 V2000 | |
| -1.9682 1.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.2520 1.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 1.2611 0.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5302 0.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4746 0.4889 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.0836 0.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| -1.2520 3.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 18 19 1 0 0 0 | |
| 19 20 2 0 0 0 | |
| 2 21 1 6 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL456528 | |
| > <PXR activity> | |
| 68.0 | |
| > <SMID> | |
| 9.55 | |
| $$$$ | |
| CHEMBL456538 | |
| dotmatics | |
| mol io | |
| 25 26 0 0 0 0 0 0 0 0999 V2000 | |
| -1.4669 1.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.8939 1.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.4804 1.1579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.3466 1.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.8327 1.8270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.6192 1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.2882 2.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.6192 0.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.8883 0.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 3.2641 0.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.5281 1.4804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3074 2.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.8939 3.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3074 4.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.1344 4.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| -2.5479 1.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.9750 1.5433 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL456538 | |
| > <PXR activity> | |
| 43.0 | |
| > <SMID> | |
| 9.82 | |
| $$$$ | |
| CHEMBL461878 | |
| dotmatics | |
| mol io | |
| 23 24 0 0 0 0 0 0 0 0999 V2000 | |
| -2.1029 2.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3867 2.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.9732 2.0109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.1462 2.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.3399 2.6800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.1264 2.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.7954 2.9105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.1264 1.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.3955 0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.9489 1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.2852 0.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.0407 1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.6216 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.6808 0.4864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| -3.0407 4.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| -3.0407 5.5920 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.8002 4.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3867 4.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL461878 | |
| > <PXR activity> | |
| 28.0 | |
| > <SMID> | |
| 9.82 | |
| $$$$ | |
| CHEMBL517874 | |
| dotmatics | |
| mol io | |
| 24 26 0 0 0 0 0 0 0 0999 V2000 | |
| 4.4141 0.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.8276 -0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.1114 -0.9304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.3952 -0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.3087 0.3056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4998 0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.1634 1.2331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.0863 -0.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.4172 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.6397 -0.8532 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.3308 0.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.9037 0.4285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.1588 0.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.3364 0.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0000 0.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.6146 -0.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.5438 -0.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.5438 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2600 1.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.9762 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.6924 1.1371 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.9762 -0.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2600 -0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.2411 -1.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2 3 1 0 0 0 | |
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| 22 23 2 0 0 0 | |
| 2 24 1 6 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL517874 | |
| > <PXR activity> | |
| 61.0 | |
| > <SMID> | |
| 10.37 | |
| $$$$ | |
| CHEMBL218006 | |
| dotmatics | |
| mol io | |
| 22 23 0 0 0 0 0 0 0 0999 V2000 | |
| -1.9682 1.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.2520 1.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.8385 1.1579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.0115 1.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4746 1.8270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.2611 1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.9301 2.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.2611 0.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5302 0.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4746 0.4889 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.0836 0.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.0144 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.9060 0.5715 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.1700 1.4804 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6655 2.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.2520 3.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6655 4.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.4925 4.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.9060 3.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.4925 2.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.9060 1.8741 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.5358 2.2876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2 22 1 1 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL218006 | |
| > <PXR activity> | |
| 45.0 | |
| > <SMID> | |
| 9.66 | |
| $$$$ | |
| CHEMBL455907 | |
| dotmatics | |
| mol io | |
| 22 23 0 0 0 0 0 0 0 0999 V2000 | |
| 3.8388 0.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2523 -0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.5361 -0.9304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8199 -0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.7334 0.3056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.9245 0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5881 1.2331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5110 -0.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.9758 -0.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.0644 -0.8532 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7555 0.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4864 -0.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0000 0.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 4.9685 -0.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.6847 -0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.4009 -0.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.4009 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.1171 1.1371 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.6847 1.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9685 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.6658 -1.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL455907 | |
| > <PXR activity> | |
| 6.0 | |
| > <SMID> | |
| 10.79 | |
| $$$$ | |
| CHEMBL461879 | |
| dotmatics | |
| mol io | |
| 22 23 0 0 0 0 0 0 0 0999 V2000 | |
| 3.8388 0.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2523 -0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.5361 -0.9304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8199 -0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.7334 0.3056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.9245 0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5881 1.2331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5110 -0.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.9758 -0.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.0644 -0.8532 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7555 0.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4864 -0.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0000 0.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.0919 0.8532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9685 -0.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.6847 -0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.4009 -0.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.4009 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.1171 1.1371 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.6847 1.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9685 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.6658 -1.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 20 21 2 0 0 0 | |
| 2 22 1 6 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL461879 | |
| > <PXR activity> | |
| 10.0 | |
| > <SMID> | |
| 9.92 | |
| $$$$ | |
| CHEMBL512907 | |
| dotmatics | |
| mol io | |
| 22 23 0 0 0 0 0 0 0 0999 V2000 | |
| -1.9682 1.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.2520 1.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.8385 1.1579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.0115 1.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4746 1.8270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.2611 1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.9301 2.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.2611 0.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5302 0.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4746 0.4889 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.0836 0.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.0144 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.9060 0.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.1700 1.4804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6655 2.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.2520 3.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6655 4.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.4925 4.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.9060 3.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.4925 2.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.9060 1.8741 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.5358 2.2876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2 3 1 0 0 0 | |
| 3 4 1 0 0 0 | |
| 4 10 1 0 0 0 | |
| 4 5 2 0 0 0 | |
| 5 6 1 0 0 0 | |
| 6 7 2 0 0 0 | |
| 6 8 1 0 0 0 | |
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| 11 12 1 0 0 0 | |
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| 2 15 1 0 0 0 | |
| 15 20 1 0 0 0 | |
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| 20 21 1 0 0 0 | |
| 2 22 1 6 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL512907 | |
| > <PXR activity> | |
| 63.0 | |
| > <SMID> | |
| 10.6 | |
| $$$$ | |
| CHEMBL456537 | |
| dotmatics | |
| mol io | |
| 22 23 0 0 0 0 0 0 0 0999 V2000 | |
| -1.9682 1.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.2520 1.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.8385 1.1579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.0115 1.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4746 1.8270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.2611 1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.9301 2.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.2611 0.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5302 0.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4746 0.4889 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.0836 0.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.0144 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.9060 0.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.1700 1.4804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6655 2.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.2520 3.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL456537 | |
| > <PXR activity> | |
| 19.0 | |
| > <SMID> | |
| 9.55 | |
| $$$$ | |
| CHEMBL460393 | |
| dotmatics | |
| mol io | |
| 23 25 0 0 0 0 0 0 0 0999 V2000 | |
| 4.1517 0.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.5652 -0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL460393 | |
| > <PXR activity> | |
| 26.0 | |
| > <SMID> | |
| 10.04 | |
| $$$$ | |
| CHEMBL508331 | |
| dotmatics | |
| mol io | |
| 33 35 0 0 0 0 0 0 0 0999 V2000 | |
| -3.6918 0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL508331 | |
| > <PXR activity> | |
| 60.0 | |
| > <SMID> | |
| 14.31 | |
| $$$$ | |
| CHEMBL453620 | |
| dotmatics | |
| mol io | |
| 32 35 0 0 0 0 0 0 0 0999 V2000 | |
| -3.2526 3.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL453620 | |
| > <PXR activity> | |
| 4.0 | |
| > <SMID> | |
| 16.61 | |
| $$$$ | |
| CHEMBL489320 | |
| dotmatics | |
| mol io | |
| 31 33 0 0 0 0 0 0 0 0999 V2000 | |
| -3.3486 3.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.3486 2.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 19 30 1 6 0 0 | |
| 16 31 1 6 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL489320 | |
| > <PXR activity> | |
| 56.0 | |
| > <SMID> | |
| 13.64 | |
| $$$$ | |
| CHEMBL2021502 | |
| dotmatics | |
| mol io | |
| 32 34 0 0 0 0 0 0 0 0999 V2000 | |
| -3.3486 4.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.3486 3.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL2021502 | |
| > <PXR activity> | |
| 5.0 | |
| > <SMID> | |
| 14.13 | |
| $$$$ | |
| CHEMBL507804 | |
| dotmatics | |
| mol io | |
| 34 36 0 0 0 0 0 0 0 0999 V2000 | |
| -3.6918 0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL507804 | |
| > <PXR activity> | |
| 4.0 | |
| > <SMID> | |
| 14.71 | |
| $$$$ | |
| CHEMBL454620 | |
| dotmatics | |
| mol io | |
| 34 37 0 0 0 0 0 0 0 0999 V2000 | |
| -3.4040 3.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.4040 2.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 1.1445 1.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5580 0.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.3850 0.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL454620 | |
| > <PXR activity> | |
| 6.5 | |
| > <SMID> | |
| 15.43 | |
| $$$$ | |
| CHEMBL2021493 | |
| dotmatics | |
| mol io | |
| 32 34 0 0 0 0 0 0 0 0999 V2000 | |
| -3.3486 4.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.3486 3.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| -0.7568 1.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 1.1999 2.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.6134 1.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 3.5701 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 27 30 1 0 0 0 | |
| 19 31 1 6 0 0 | |
| 16 32 1 6 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL2021493 | |
| > <PXR activity> | |
| 100.0 | |
| > <SMID> | |
| 14.13 | |
| $$$$ | |
| CHEMBL2021494 | |
| dotmatics | |
| mol io | |
| 30 32 0 0 0 0 0 0 0 0999 V2000 | |
| -2.6324 3.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.6324 2.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.6324 1.9567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.8054 2.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3919 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| -0.5649 3.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3919 3.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.6756 2.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.0891 3.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 0.6756 1.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.6756 0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 1.9161 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.3296 1.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.1566 1.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.5701 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2864 1.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL2021494 | |
| > <PXR activity> | |
| 75.0 | |
| > <SMID> | |
| 13.32 | |
| $$$$ | |
| CHEMBL2021501 | |
| dotmatics | |
| mol io | |
| 30 32 0 0 0 0 0 0 0 0999 V2000 | |
| -2.6324 3.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.6324 2.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.6324 1.9567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.8054 2.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3919 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.5649 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.1514 2.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.5649 3.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3919 3.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.6756 2.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.0891 3.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2.3296 1.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.1566 1.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.5701 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 3.1566 2.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 19 29 1 6 0 0 | |
| 16 30 1 6 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL2021501 | |
| > <PXR activity> | |
| 74.0 | |
| > <SMID> | |
| 13.32 | |
| $$$$ | |
| CHEMBL491326 | |
| dotmatics | |
| mol io | |
| 33 36 0 0 0 0 0 0 0 0999 V2000 | |
| -3.4040 3.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.4040 2.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.4040 1.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 1.1445 1.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5580 0.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.3850 0.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.7985 1.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.5148 1.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 19 32 1 1 0 0 | |
| 16 33 1 6 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL491326 | |
| > <PXR activity> | |
| 60.0 | |
| > <SMID> | |
| 14.31 | |
| $$$$ | |
| CHEMBL512355 | |
| dotmatics | |
| mol io | |
| 31 33 0 0 0 0 0 0 0 0999 V2000 | |
| -3.3486 3.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.3486 2.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| -2.5216 2.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| -0.8676 2.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.2811 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.1081 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.0406 2.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.3729 3.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2.8539 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.5701 1.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.5701 0.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2864 0.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.0026 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4404 2.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.6134 2.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.1756 2.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.1756 1.9567 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.0026 2.7837 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.1756 3.6107 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 19 30 1 1 0 0 | |
| 16 31 1 6 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL512355 | |
| > <PXR activity> | |
| 30.0 | |
| > <SMID> | |
| 13.64 | |
| $$$$ | |
| CHEMBL454621 | |
| dotmatics | |
| mol io | |
| 31 34 0 0 0 0 0 0 0 0999 V2000 | |
| -3.2526 3.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.2526 2.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.2526 1.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| -2.0121 1.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 0.0554 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 1.2959 1.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 28 30 1 0 0 0 | |
| 28 31 1 0 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL454621 | |
| > <PXR activity> | |
| 3.0 | |
| > <SMID> | |
| 12.92 | |
| $$$$ | |
| CHEMBL491327 | |
| dotmatics | |
| mol io | |
| 29 31 0 0 0 0 0 0 0 0999 V2000 | |
| -3.3080 3.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| -2.4810 2.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.0675 2.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.2405 2.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.8270 2.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.2405 1.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.0675 1.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0000 2.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4135 2.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4135 1.5432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0000 0.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.7162 0.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.2405 1.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.6540 0.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4810 0.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8945 1.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7215 1.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.1350 0.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9620 0.8270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2.4810 2.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.6540 2.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.1350 2.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL491327 | |
| > <PXR activity> | |
| 1.0 | |
| > <SMID> | |
| 13.57 | |
| $$$$ | |
| CHEMBL2021497 | |
| dotmatics | |
| mol io | |
| 34 37 0 0 0 0 0 0 0 0999 V2000 | |
| 8.0250 -1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.4385 -0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.8520 0.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.7223 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.0061 -0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2898 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2898 0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.0061 0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.7223 0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.5736 0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.5736 1.8054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 5.2709 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.4439 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.1412 0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7271 1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2.4847 0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL2021497 | |
| > <PXR activity> | |
| 7.6 | |
| > <SMID> | |
| 17.84 | |
| $$$$ | |
| CHEMBL2021500 | |
| dotmatics | |
| mol io | |
| 35 38 0 0 0 0 0 0 0 0999 V2000 | |
| 8.8520 1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.2655 0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.6790 -0.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.5493 0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.8331 0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.1168 0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.1168 -0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.8330 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 9.9817 1.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL2021500 | |
| > <PXR activity> | |
| 12.0 | |
| > <SMID> | |
| 18.17 | |
| $$$$ | |
| CHEMBL517760 | |
| dotmatics | |
| mol io | |
| 34 37 0 0 0 0 0 0 0 0999 V2000 | |
| 8.0250 -1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.4385 -0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 7.7223 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL517760 | |
| > <PXR activity> | |
| 5.0 | |
| > <SMID> | |
| 17.92 | |
| $$$$ | |
| CHEMBL460924 | |
| dotmatics | |
| mol io | |
| 34 37 0 0 0 0 0 0 0 0999 V2000 | |
| 8.0250 -1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL460924 | |
| > <PXR activity> | |
| 5.0 | |
| > <SMID> | |
| 17.84 | |
| $$$$ | |
| CHEMBL452587 | |
| dotmatics | |
| mol io | |
| 33 36 0 0 0 0 0 0 0 0999 V2000 | |
| 8.0250 -1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.4385 -0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.8520 0.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.7223 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.0061 -0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 7.0061 0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 4.4439 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 3.7271 1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 9.1547 -1.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL452587 | |
| > <PXR activity> | |
| 2.2 | |
| > <SMID> | |
| 13.27 | |
| $$$$ | |
| CHEMBL517434 | |
| dotmatics | |
| mol io | |
| 33 36 0 0 0 0 0 0 0 0999 V2000 | |
| 8.0250 -1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.4385 -0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.8520 0.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.7223 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 7.0061 0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 5.5736 0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL517434 | |
| > <PXR activity> | |
| 6.1 | |
| > <SMID> | |
| 14.25 | |
| $$$$ | |
| CHEMBL469699 | |
| dotmatics | |
| mol io | |
| 33 36 0 0 0 0 0 0 0 0999 V2000 | |
| 8.0250 -1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.4385 -0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL469699 | |
| > <PXR activity> | |
| 31.0 | |
| > <SMID> | |
| 13.4 | |
| $$$$ | |
| CHEMBL463031 | |
| dotmatics | |
| mol io | |
| 35 38 0 0 0 0 0 0 0 0999 V2000 | |
| 9.6790 -1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 19 34 1 6 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL463031 | |
| > <PXR activity> | |
| 75.0 | |
| > <SMID> | |
| 13.89 | |
| $$$$ | |
| CHEMBL460933 | |
| dotmatics | |
| mol io | |
| 33 36 0 0 0 0 0 0 0 0999 V2000 | |
| 8.0250 -1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 0.0000 0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4141 1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.2424 1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.1547 -1.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 16 33 1 6 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL460933 | |
| > <PXR activity> | |
| 5.0 | |
| > <SMID> | |
| 14.28 | |
| $$$$ | |
| CHEMBL518644 | |
| dotmatics | |
| mol io | |
| 31 34 0 0 0 0 0 0 0 0999 V2000 | |
| -3.0459 3.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.0459 2.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 16 31 1 6 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL518644 | |
| > <PXR activity> | |
| 5.0 | |
| > <SMID> | |
| 13.02 | |
| $$$$ | |
| CHEMBL462154 | |
| dotmatics | |
| mol io | |
| 28 30 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL462154 | |
| > <PXR activity> | |
| 5.0 | |
| > <SMID> | |
| 11.99 | |
| $$$$ | |
| CHEMBL2021498 | |
| dotmatics | |
| mol io | |
| 34 37 0 0 0 0 0 0 0 0999 V2000 | |
| 8.0250 -1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.4385 -0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.8520 0.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.7223 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.0061 -0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2898 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 7.0061 0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.7223 0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 3.7271 1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL2021498 | |
| > <PXR activity> | |
| 6.3 | |
| > <SMID> | |
| 17.84 | |
| $$$$ | |
| CHEMBL463225 | |
| dotmatics | |
| mol io | |
| 33 36 0 0 0 0 0 0 0 0999 V2000 | |
| 8.0250 -1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.4385 -0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.8520 0.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.7223 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.0061 -0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 6.2898 0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.0061 0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 16 33 1 6 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL463225 | |
| > <PXR activity> | |
| 5.0 | |
| > <SMID> | |
| 14.1 | |
| $$$$ | |
| CHEMBL473347 | |
| dotmatics | |
| mol io | |
| 31 34 0 0 0 0 0 0 0 0999 V2000 | |
| -2.8391 1.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.8391 0.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 27 30 1 0 0 0 | |
| 16 31 1 1 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL473347 | |
| > <PXR activity> | |
| 5.9 | |
| > <SMID> | |
| 13.07 | |
| $$$$ | |
| CHEMBL2021495 | |
| dotmatics | |
| mol io | |
| 33 36 0 0 0 0 0 0 0 0999 V2000 | |
| 8.0250 -1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.4385 -0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.8520 0.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.7223 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 3.7271 1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL2021495 | |
| > <PXR activity> | |
| 11.0 | |
| > <SMID> | |
| 11.03 | |
| $$$$ | |
| CHEMBL455443 | |
| dotmatics | |
| mol io | |
| 33 36 0 0 0 0 0 0 0 0999 V2000 | |
| 8.0250 -1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.4385 -0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.8520 0.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.7223 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.0061 -0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2898 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 7.0061 0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 1.2424 1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.1547 -1.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL455443 | |
| > <PXR activity> | |
| 38.0 | |
| > <SMID> | |
| 13.27 | |
| $$$$ | |
| CHEMBL2021496 | |
| dotmatics | |
| mol io | |
| 33 36 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL2021496 | |
| > <PXR activity> | |
| 66.0 | |
| > <SMID> | |
| 11.03 | |
| $$$$ | |
| CHEMBL460923 | |
| dotmatics | |
| mol io | |
| 36 39 0 0 0 0 0 0 0 0999 V2000 | |
| 9.6790 1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 10.0925 0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 10.5060 -0.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.3763 0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.6601 0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL460923 | |
| > <PXR activity> | |
| 5.0 | |
| > <SMID> | |
| 19.42 | |
| $$$$ | |
| CHEMBL526305 | |
| dotmatics | |
| mol io | |
| 30 33 0 0 0 0 0 0 0 0999 V2000 | |
| -3.0459 1.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 16 30 1 1 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL526305 | |
| > <PXR activity> | |
| 5.0 | |
| > <SMID> | |
| 13.03 | |
| $$$$ | |
| CHEMBL511828 | |
| dotmatics | |
| mol io | |
| 35 38 0 0 0 0 0 0 0 0999 V2000 | |
| 9.6790 -1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 10.0925 -0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 10.8087 -1.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 11.2222 -0.3729 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 3.7246 0.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.5114 1.3919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 19 34 1 1 0 0 | |
| 16 35 1 6 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL511828 | |
| > <PXR activity> | |
| 11.0 | |
| > <SMID> | |
| 13.89 | |
| $$$$ | |
| CHEMBL515717 | |
| dotmatics | |
| mol io | |
| 30 32 0 0 0 0 0 0 0 0999 V2000 | |
| -4.4080 1.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.6918 0.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| -1.3216 1.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 4.4080 3.7215 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 8 30 1 1 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL515717 | |
| > <PXR activity> | |
| 3.4 | |
| > <SMID> | |
| 12.97 | |
| $$$$ | |
| CHEMBL2021499 | |
| dotmatics | |
| mol io | |
| 35 38 0 0 0 0 0 0 0 0999 V2000 | |
| 8.8520 1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.2655 0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.6790 -0.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.5493 0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.8331 0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.1168 0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.1168 -0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.8330 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 4.9682 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.5541 -1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7259 -1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.3117 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7259 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.5541 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8976 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2.0694 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.9817 1.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 10.3952 0.3729 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 16 35 1 1 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL2021499 | |
| > <PXR activity> | |
| 5.0 | |
| > <SMID> | |
| 18.17 | |
| $$$$ | |
| CHEMBL516674 | |
| dotmatics | |
| mol io | |
| 33 36 0 0 0 0 0 0 0 0999 V2000 | |
| 8.0250 -1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.4385 -0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.8520 0.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.7223 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.0061 -0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2898 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2898 0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.0061 0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 3.7271 1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 16 33 1 1 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL516674 | |
| > <PXR activity> | |
| 5.0 | |
| > <SMID> | |
| 14.28 | |
| $$$$ | |
| CHEMBL530549 | |
| dotmatics | |
| mol io | |
| 29 31 0 0 0 0 0 0 0 0999 V2000 | |
| -5.1687 2.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL530549 | |
| > <PXR activity> | |
| 24.0 | |
| > <SMID> | |
| 10.08 | |
| $$$$ | |
| CHEMBL451761 | |
| dotmatics | |
| mol io | |
| 35 38 0 0 0 0 0 0 0 0999 V2000 | |
| -6.4253 2.1015 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL451761 | |
| > <PXR activity> | |
| 56.0 | |
| > <SMID> | |
| 11.96 | |
| $$$$ | |
| CHEMBL516783 | |
| dotmatics | |
| mol io | |
| 29 31 0 0 0 0 0 0 0 0999 V2000 | |
| -5.1687 2.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.3418 2.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.9283 3.5810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL516783 | |
| > <PXR activity> | |
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| M END | |
| > <Name> | |
| CHEMBL471371 | |
| > <PXR activity> | |
| 81.0 | |
| > <SMID> | |
| 10.08 | |
| $$$$ | |
| CHEMBL454086 | |
| dotmatics | |
| mol io | |
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| M END | |
| > <Name> | |
| CHEMBL454086 | |
| > <PXR activity> | |
| 39.0 | |
| > <SMID> | |
| 11.96 | |
| $$$$ | |
| CHEMBL469875 | |
| dotmatics | |
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| M END | |
| > <Name> | |
| CHEMBL469875 | |
| > <PXR activity> | |
| 37.0 | |
| > <SMID> | |
| 10.08 | |
| $$$$ | |
| CHEMBL454085 | |
| dotmatics | |
| mol io | |
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| M END | |
| > <Name> | |
| CHEMBL454085 | |
| > <PXR activity> | |
| 88.0 | |
| > <SMID> | |
| 11.96 | |
| $$$$ | |
| CHEMBL487445 | |
| dotmatics | |
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| M END | |
| > <Name> | |
| CHEMBL487445 | |
| > <PXR activity> | |
| 13.0 | |
| > <SMID> | |
| 12.75 | |
| $$$$ | |
| CHEMBL570665 | |
| dotmatics | |
| mol io | |
| 45 49 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL570665 | |
| > <PXR activity> | |
| 35.0 | |
| > <SMID> | |
| 13.68 | |
| $$$$ | |
| CHEMBL1081208 | |
| dotmatics | |
| mol io | |
| 32 36 0 0 0 0 0 0 0 0999 V2000 | |
| 5.1242 1.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.1242 0.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 23 32 1 0 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL1081208 | |
| > <PXR activity> | |
| 31.0 | |
| > <SMID> | |
| 13.19 | |
| $$$$ | |
| CHEMBL1082158 | |
| dotmatics | |
| mol io | |
| 31 35 0 0 0 0 0 0 0 0999 V2000 | |
| 8.2454 1.1507 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.6931 1.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.9501 2.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 6.8839 1.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 30 31 2 0 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL1082158 | |
| > <PXR activity> | |
| 7.0 | |
| > <SMID> | |
| 13.2 | |
| $$$$ | |
| CHEMBL1080673 | |
| dotmatics | |
| mol io | |
| 32 36 0 0 0 0 0 0 0 0999 V2000 | |
| 5.1242 3.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.4080 3.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.6918 3.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 31 32 1 0 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL1080673 | |
| > <PXR activity> | |
| 11.0 | |
| > <SMID> | |
| 14.95 | |
| $$$$ | |
| CHEMBL401766 | |
| dotmatics | |
| mol io | |
| 32 36 0 0 0 0 0 0 0 0999 V2000 | |
| 4.1412 -4.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7271 -3.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8989 -3.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 30 31 1 0 0 0 | |
| 31 32 1 0 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL401766 | |
| > <PXR activity> | |
| 147.0 | |
| > <SMID> | |
| 13.08 | |
| $$$$ | |
| CHEMBL256908 | |
| dotmatics | |
| mol io | |
| 36 40 0 0 0 0 0 0 0 0999 V2000 | |
| 11.1131 -3.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 10.2907 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL256908 | |
| > <PXR activity> | |
| 71.0 | |
| > <SMID> | |
| 13.27 | |
| $$$$ | |
| CHEMBL256910 | |
| dotmatics | |
| mol io | |
| 31 35 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL256910 | |
| > <PXR activity> | |
| 16.0 | |
| > <SMID> | |
| 13.08 | |
| $$$$ | |
| CHEMBL256494 | |
| dotmatics | |
| mol io | |
| 36 40 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL256494 | |
| > <PXR activity> | |
| 18.0 | |
| > <SMID> | |
| 14.03 | |
| $$$$ | |
| CHEMBL1097357 | |
| dotmatics | |
| mol io | |
| 35 39 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL1097357 | |
| > <PXR activity> | |
| 1.0 | |
| > <SMID> | |
| 13.26 | |
| $$$$ | |
| CHEMBL1097358 | |
| dotmatics | |
| mol io | |
| 36 40 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL1097358 | |
| > <PXR activity> | |
| 24.0 | |
| > <SMID> | |
| 13.98 | |
| $$$$ | |
| CHEMBL1078991 | |
| dotmatics | |
| mol io | |
| 36 40 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL1078991 | |
| > <PXR activity> | |
| 44.0 | |
| > <SMID> | |
| 14.49 | |
| $$$$ | |
| CHEMBL480966 | |
| dotmatics | |
| mol io | |
| 41 46 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL480966 | |
| > <PXR activity> | |
| 1.0 | |
| > <SMID> | |
| 16.52 | |
| $$$$ | |
| CHEMBL256073 | |
| dotmatics | |
| mol io | |
| 34 38 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL256073 | |
| > <PXR activity> | |
| 27.0 | |
| > <SMID> | |
| 13.21 | |
| $$$$ | |
| CHEMBL256074 | |
| dotmatics | |
| mol io | |
| 33 37 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL256074 | |
| > <PXR activity> | |
| 14.0 | |
| > <SMID> | |
| 13.04 | |
| $$$$ | |
| CHEMBL256072 | |
| dotmatics | |
| mol io | |
| 33 37 0 0 0 0 0 0 0 0999 V2000 | |
| 4.1412 -4.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL256072 | |
| > <PXR activity> | |
| 25.0 | |
| > <SMID> | |
| 13.1 | |
| $$$$ | |
| CHEMBL1090744 | |
| dotmatics | |
| mol io | |
| 33 37 0 0 0 0 0 0 0 0999 V2000 | |
| 4.1412 -4.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
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| > <PXR activity> | |
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| $$$$ | |
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| dotmatics | |
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| M END | |
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| CHEMBL1091820 | |
| > <PXR activity> | |
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| $$$$ | |
| CHEMBL404307 | |
| dotmatics | |
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| M END | |
| > <Name> | |
| CHEMBL404307 | |
| > <PXR activity> | |
| 52.0 | |
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| $$$$ | |
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| dotmatics | |
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| M END | |
| > <Name> | |
| CHEMBL401930 | |
| > <PXR activity> | |
| 90.0 | |
| > <SMID> | |
| 13.21 | |
| $$$$ | |
| CHEMBL1078892 | |
| dotmatics | |
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| M END | |
| > <Name> | |
| CHEMBL1078892 | |
| > <PXR activity> | |
| 113.0 | |
| > <SMID> | |
| 14.19 | |
| $$$$ | |
| CHEMBL1077324 | |
| dotmatics | |
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| > <PXR activity> | |
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| $$$$ | |
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| M END | |
| > <Name> | |
| CHEMBL505919 | |
| > <PXR activity> | |
| 1.0 | |
| > <SMID> | |
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| $$$$ | |
| CHEMBL404308 | |
| dotmatics | |
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| M END | |
| > <Name> | |
| CHEMBL404308 | |
| > <PXR activity> | |
| 8.0 | |
| > <SMID> | |
| 13.08 | |
| $$$$ | |
| CHEMBL1091483 | |
| dotmatics | |
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| M END | |
| > <Name> | |
| CHEMBL1091483 | |
| > <PXR activity> | |
| 4.0 | |
| > <SMID> | |
| 13.23 | |
| $$$$ | |
| CHEMBL256702 | |
| dotmatics | |
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| M END | |
| > <Name> | |
| CHEMBL256702 | |
| > <PXR activity> | |
| 65.0 | |
| > <SMID> | |
| 13.1 | |
| $$$$ | |
| CHEMBL256277 | |
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| M END | |
| > <Name> | |
| CHEMBL256277 | |
| > <PXR activity> | |
| 5.0 | |
| > <SMID> | |
| 13.28 | |
| $$$$ | |
| CHEMBL256276 | |
| dotmatics | |
| mol io | |
| 33 37 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL256276 | |
| > <PXR activity> | |
| 5.0 | |
| > <SMID> | |
| 13.28 | |
| $$$$ | |
| CHEMBL256275 | |
| dotmatics | |
| mol io | |
| 32 36 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL256275 | |
| > <PXR activity> | |
| 2.0 | |
| > <SMID> | |
| 13.08 | |
| $$$$ | |
| CHEMBL1077339 | |
| dotmatics | |
| mol io | |
| 44 50 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL1077339 | |
| > <PXR activity> | |
| 2.0 | |
| > <SMID> | |
| 16.86 | |
| $$$$ | |
| CHEMBL482101 | |
| dotmatics | |
| mol io | |
| 39 44 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL482101 | |
| > <PXR activity> | |
| 102.0 | |
| > <SMID> | |
| 15.61 | |
| $$$$ | |
| CHEMBL256703 | |
| dotmatics | |
| mol io | |
| 32 36 0 0 0 0 0 0 0 0999 V2000 | |
| 9.1321 2.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
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| > <PXR activity> | |
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| > <SMID> | |
| 13.08 | |
| $$$$ | |
| CHEMBL256909 | |
| dotmatics | |
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| M END | |
| > <Name> | |
| CHEMBL256909 | |
| > <PXR activity> | |
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| > <SMID> | |
| 14.03 | |
| $$$$ | |
| CHEMBL1088741 | |
| dotmatics | |
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| M END | |
| > <Name> | |
| CHEMBL1088741 | |
| > <PXR activity> | |
| 6.0 | |
| > <SMID> | |
| 13.21 | |
| $$$$ | |
| CHEMBL403218 | |
| dotmatics | |
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| M END | |
| > <Name> | |
| CHEMBL403218 | |
| > <PXR activity> | |
| 4.0 | |
| > <SMID> | |
| 14.03 | |
| $$$$ | |
| CHEMBL1078891 | |
| dotmatics | |
| mol io | |
| 38 42 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL1078891 | |
| > <PXR activity> | |
| 120.0 | |
| > <SMID> | |
| 15.23 | |
| $$$$ | |
| CHEMBL1077325 | |
| dotmatics | |
| mol io | |
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| M END | |
| > <Name> | |
| CHEMBL1077325 | |
| > <PXR activity> | |
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| > <SMID> | |
| 16.51 | |
| $$$$ | |
| CHEMBL1093748 | |
| dotmatics | |
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| M END | |
| > <Name> | |
| CHEMBL1093748 | |
| > <PXR activity> | |
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| > <SMID> | |
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| $$$$ | |
| CHEMBL482126 | |
| dotmatics | |
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| M END | |
| > <Name> | |
| CHEMBL482126 | |
| > <PXR activity> | |
| 3.0 | |
| > <SMID> | |
| 17.38 | |
| $$$$ | |
| CHEMBL1089865 | |
| dotmatics | |
| mol io | |
| 32 36 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL1089865 | |
| > <PXR activity> | |
| 5.0 | |
| > <SMID> | |
| 14.47 | |
| $$$$ | |
| CHEMBL1096182 | |
| dotmatics | |
| mol io | |
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| M END | |
| > <Name> | |
| CHEMBL1096182 | |
| > <PXR activity> | |
| 55.0 | |
| > <SMID> | |
| 15.26 | |
| $$$$ | |
| CHEMBL1084836 | |
| dotmatics | |
| mol io | |
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| 0.4135 1.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 1.6540 0.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3761 -0.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9633 0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3735 1.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2014 1.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.6172 0.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1084836 | |
| > <PXR activity> | |
| 48.0 | |
| > <SMID> | |
| 16.97 | |
| $$$$ | |
| CHEMBL1209250 | |
| dotmatics | |
| mol io | |
| 32 36 0 0 0 0 0 0 0 0999 V2000 | |
| 4.6633 -1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3799 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2081 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.6222 -0.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2081 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3799 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 0.0000 -0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2.8951 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4823 1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 7.4492 1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.8627 1.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2 32 1 6 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL1209250 | |
| > <PXR activity> | |
| 16.0 | |
| > <SMID> | |
| 16.49 | |
| $$$$ | |
| CHEMBL1209251 | |
| dotmatics | |
| mol io | |
| 31 35 0 0 0 0 0 0 0 0999 V2000 | |
| 4.2819 -1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9985 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.8267 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2409 -0.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.8267 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9985 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.5844 -0.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7561 -0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2.5137 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2.5111 1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.3390 1.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 7.0679 1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 29 30 2 0 0 0 | |
| 2 31 1 6 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL1209251 | |
| > <PXR activity> | |
| 12.0 | |
| > <SMID> | |
| 15.24 | |
| $$$$ | |
| CHEMBL1209315 | |
| dotmatics | |
| mol io | |
| 31 35 0 0 0 0 0 0 0 0999 V2000 | |
| 4.2819 -1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9985 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.8267 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2409 -0.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.8267 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9985 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.5844 -0.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7561 -0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.3420 -1.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 3.3390 1.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2 31 1 6 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL1209315 | |
| > <PXR activity> | |
| 7.8 | |
| > <SMID> | |
| 15.65 | |
| $$$$ | |
| CHEMBL1209380 | |
| dotmatics | |
| mol io | |
| 32 36 0 0 0 0 0 0 0 0999 V2000 | |
| 4.6633 -1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3799 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2081 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.6222 -0.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2081 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3799 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9657 -0.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.1375 -0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7234 -1.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2.8951 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4823 1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 3.7204 1.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 7.4492 1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.8627 1.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 9.1032 1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 5.3791 -1.8462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 30 31 2 0 0 0 | |
| 2 32 1 6 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL1209380 | |
| > <PXR activity> | |
| 5.7 | |
| > <SMID> | |
| 14.33 | |
| $$$$ | |
| CHEMBL1209454 | |
| dotmatics | |
| mol io | |
| 32 36 0 0 0 0 0 0 0 0999 V2000 | |
| 4.6633 -1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3799 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 6.6222 -0.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2081 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 3.7234 -1.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1209454 | |
| > <PXR activity> | |
| 4.9 | |
| > <SMID> | |
| 16.11 | |
| $$$$ | |
| CHEMBL1209132 | |
| dotmatics | |
| mol io | |
| 35 39 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL1209132 | |
| > <PXR activity> | |
| 5.9 | |
| > <SMID> | |
| 17.77 | |
| $$$$ | |
| CHEMBL1209133 | |
| dotmatics | |
| mol io | |
| 38 43 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL1209133 | |
| > <PXR activity> | |
| 6.6 | |
| > <SMID> | |
| 18.79 | |
| $$$$ | |
| CHEMBL1084737 | |
| dotmatics | |
| mol io | |
| 35 39 0 0 0 0 0 0 0 0999 V2000 | |
| 5.9038 -1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.6204 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1084737 | |
| > <PXR activity> | |
| 17.0 | |
| > <SMID> | |
| 18.24 | |
| $$$$ | |
| CHEMBL1209249 | |
| dotmatics | |
| mol io | |
| 32 36 0 0 0 0 0 0 0 0999 V2000 | |
| 4.6633 -1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3799 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2 32 1 6 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL1209249 | |
| > <PXR activity> | |
| 23.0 | |
| > <SMID> | |
| 16.5 | |
| $$$$ | |
| CHEMBL1209314 | |
| dotmatics | |
| mol io | |
| 35 40 0 0 0 0 0 0 0 0999 V2000 | |
| 4.8965 -1.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1209314 | |
| > <PXR activity> | |
| 74.0 | |
| > <SMID> | |
| 16.68 | |
| $$$$ | |
| CHEMBL1209378 | |
| dotmatics | |
| mol io | |
| 32 36 0 0 0 0 0 0 0 0999 V2000 | |
| 4.6633 -1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1209378 | |
| > <PXR activity> | |
| 7.1 | |
| > <SMID> | |
| 15.99 | |
| $$$$ | |
| CHEMBL1209455 | |
| dotmatics | |
| mol io | |
| 36 40 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL1209455 | |
| > <PXR activity> | |
| 9.0 | |
| > <SMID> | |
| 17.4 | |
| $$$$ | |
| CHEMBL1084738 | |
| dotmatics | |
| mol io | |
| 36 40 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL1084738 | |
| > <PXR activity> | |
| 81.0 | |
| > <SMID> | |
| 17.37 | |
| $$$$ | |
| CHEMBL1209379 | |
| dotmatics | |
| mol io | |
| 32 36 0 0 0 0 0 0 0 0999 V2000 | |
| 4.6633 -1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1209379 | |
| > <PXR activity> | |
| 4.1 | |
| > <SMID> | |
| 16.28 | |
| $$$$ | |
| CHEMBL1084835 | |
| dotmatics | |
| mol io | |
| 32 36 0 0 0 0 0 0 0 0999 V2000 | |
| 4.6633 -1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3799 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2 32 1 6 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL1084835 | |
| > <PXR activity> | |
| 30.0 | |
| > <SMID> | |
| 16.08 | |
| $$$$ | |
| CHEMBL1209189 | |
| dotmatics | |
| mol io | |
| 36 40 0 0 0 0 0 0 0 0999 V2000 | |
| 6.7308 -1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1209189 | |
| > <PXR activity> | |
| 6.1 | |
| > <SMID> | |
| 18.5 | |
| $$$$ | |
| CHEMBL1209190 | |
| dotmatics | |
| mol io | |
| 36 40 0 0 0 0 0 0 0 0999 V2000 | |
| 6.7308 -1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1209190 | |
| > <PXR activity> | |
| 2.7 | |
| > <SMID> | |
| 17.34 | |
| $$$$ | |
| CHEMBL1082791 | |
| dotmatics | |
| mol io | |
| 30 34 0 0 0 0 0 0 0 0999 V2000 | |
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| 7.4492 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 6.2081 0.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.1375 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1082791 | |
| > <PXR activity> | |
| 12.0 | |
| > <SMID> | |
| 15.86 | |
| $$$$ | |
| CHEMBL1086048 | |
| dotmatics | |
| mol io | |
| 32 36 0 0 0 0 0 0 0 0999 V2000 | |
| 4.6633 -1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3799 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2081 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1086048 | |
| > <PXR activity> | |
| 32.0 | |
| > <SMID> | |
| 16.27 | |
| $$$$ | |
| CHEMBL1209134 | |
| dotmatics | |
| mol io | |
| 35 39 0 0 0 0 0 0 0 0999 V2000 | |
| 5.9038 -1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.6204 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 7.8627 -0.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 6.6204 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2 35 1 6 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL1209134 | |
| > <PXR activity> | |
| 2.7 | |
| > <SMID> | |
| 17.33 | |
| $$$$ | |
| CHEMBL1209317 | |
| dotmatics | |
| mol io | |
| 32 36 0 0 0 0 0 0 0 0999 V2000 | |
| 4.6633 -1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2 32 1 6 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL1209317 | |
| > <PXR activity> | |
| 5.4 | |
| > <SMID> | |
| 16.66 | |
| $$$$ | |
| CHEMBL1209381 | |
| dotmatics | |
| mol io | |
| 32 36 0 0 0 0 0 0 0 0999 V2000 | |
| 4.6633 -1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3799 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2081 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.6222 -0.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2081 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3799 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9657 -0.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.1375 -0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7234 -1.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2.4810 -0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 1.2405 0.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4135 0.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0000 -0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4135 -1.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.2405 -1.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8951 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4823 1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 4.1362 1.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 7.8627 0.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.4492 1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.8627 1.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 9.1032 1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2 32 1 6 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL1209381 | |
| > <PXR activity> | |
| 7.5 | |
| > <SMID> | |
| 16.1 | |
| $$$$ | |
| CHEMBL1209074 | |
| dotmatics | |
| mol io | |
| 33 37 0 0 0 0 0 0 0 0999 V2000 | |
| 5.4903 -1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2069 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.0351 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.4492 -0.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.0351 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2069 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.7927 -0.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9645 -0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 3.3080 -0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 1.2405 -1.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.8270 -0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0000 -0.3034 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.2405 0.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.0675 0.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7221 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.3093 1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7195 1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 8.2762 -0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 9.9302 1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 8.6897 1.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.2762 1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2 33 1 1 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL1209074 | |
| > <PXR activity> | |
| 61.0 | |
| > <SMID> | |
| 16.52 | |
| $$$$ | |
| CHEMBL1084734 | |
| dotmatics | |
| mol io | |
| 34 38 0 0 0 0 0 0 0 0999 V2000 | |
| 5.9038 -1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.6204 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.4486 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.8627 -0.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.4486 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.6204 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2062 -0.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3780 -0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9639 -1.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2.4810 0.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 1.2405 -0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4135 -0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0000 -1.0196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.6540 -1.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4810 -1.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.1356 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7228 1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 10.3437 1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.9302 1.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1084734 | |
| > <PXR activity> | |
| 3.0 | |
| > <SMID> | |
| 17.4 | |
| $$$$ | |
| CHEMBL1209248 | |
| dotmatics | |
| mol io | |
| 32 36 0 0 0 0 0 0 0 0999 V2000 | |
| 4.6633 -1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3799 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2081 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.6222 -0.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2081 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3799 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9657 -0.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.1375 -0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7234 -1.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 1.2405 0.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 0.0000 -0.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 1.2405 -1.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2.4823 1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 7.4492 1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.8627 1.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 9.1032 1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.6897 0.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 30 31 2 0 0 0 | |
| 2 32 1 6 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL1209248 | |
| > <PXR activity> | |
| 25.0 | |
| > <SMID> | |
| 15.37 | |
| $$$$ | |
| CHEMBL1209316 | |
| dotmatics | |
| mol io | |
| 31 35 0 0 0 0 0 0 0 0999 V2000 | |
| 4.2819 -1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9985 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.8267 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2409 -0.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.8267 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2.1009 1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.5111 1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.3390 1.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7549 1.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.3420 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 8.3084 1.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.7219 1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.3084 0.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9978 -1.8462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 29 30 2 0 0 0 | |
| 2 31 1 6 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL1209316 | |
| > <PXR activity> | |
| 3.7 | |
| > <SMID> | |
| 15.35 | |
| $$$$ | |
| CHEMBL1642588 | |
| dotmatics | |
| mol io | |
| 34 37 0 0 0 0 0 0 0 0999 V2000 | |
| 8.8520 -0.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.4385 0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.0250 1.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.7223 0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.7223 -0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.0060 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2898 -0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2898 0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.0060 0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.5736 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| > <PXR activity> | |
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| $$$$ | |
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| > <PXR activity> | |
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| $$$$ | |
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| CHEMBL1642592 | |
| > <PXR activity> | |
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| > <SMID> | |
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| $$$$ | |
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| > <Name> | |
| CHEMBL1642593 | |
| > <PXR activity> | |
| 5.0 | |
| > <SMID> | |
| 14.49 | |
| $$$$ | |
| CHEMBL1642596 | |
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| M END | |
| > <Name> | |
| CHEMBL1642596 | |
| > <PXR activity> | |
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| > <SMID> | |
| 14.63 | |
| $$$$ | |
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| M END | |
| > <Name> | |
| CHEMBL1642590 | |
| > <PXR activity> | |
| 9.0 | |
| > <SMID> | |
| 14.15 | |
| $$$$ | |
| CHEMBL1642594 | |
| dotmatics | |
| mol io | |
| 38 41 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL1642594 | |
| > <PXR activity> | |
| 5.0 | |
| > <SMID> | |
| 14.49 | |
| $$$$ | |
| CHEMBL1642589 | |
| dotmatics | |
| mol io | |
| 35 38 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL1642589 | |
| > <PXR activity> | |
| 6.0 | |
| > <SMID> | |
| 14.63 | |
| $$$$ | |
| CHEMBL1091720 | |
| dotmatics | |
| mol io | |
| 25 27 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL1091720 | |
| > <PXR activity> | |
| 44.0 | |
| > <SMID> | |
| 11.31 | |
| $$$$ | |
| CHEMBL1761313 | |
| dotmatics | |
| mol io | |
| 31 34 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL1761313 | |
| > <PXR activity> | |
| 10.0 | |
| > <SMID> | |
| 15.71 | |
| $$$$ | |
| CHEMBL1760678 | |
| dotmatics | |
| mol io | |
| 30 34 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL1760678 | |
| > <PXR activity> | |
| 10.0 | |
| > <SMID> | |
| 14.79 | |
| $$$$ | |
| CHEMBL1760673 | |
| dotmatics | |
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| M END | |
| > <Name> | |
| CHEMBL1760673 | |
| > <PXR activity> | |
| 18.0 | |
| > <SMID> | |
| 15.05 | |
| $$$$ | |
| CHEMBL1760689 | |
| dotmatics | |
| mol io | |
| 28 31 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL1760689 | |
| > <PXR activity> | |
| 34.0 | |
| > <SMID> | |
| 14.2 | |
| $$$$ | |
| CHEMBL1760691 | |
| dotmatics | |
| mol io | |
| 29 33 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL1760691 | |
| > <PXR activity> | |
| 7.0 | |
| > <SMID> | |
| 15.15 | |
| $$$$ | |
| CHEMBL1760796 | |
| dotmatics | |
| mol io | |
| 30 34 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL1760796 | |
| > <PXR activity> | |
| 14.0 | |
| > <SMID> | |
| 15.72 | |
| $$$$ | |
| CHEMBL1760803 | |
| dotmatics | |
| mol io | |
| 31 35 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL1760803 | |
| > <PXR activity> | |
| 65.0 | |
| > <SMID> | |
| 15.18 | |
| $$$$ | |
| CHEMBL1760807 | |
| dotmatics | |
| mol io | |
| 32 36 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL1760807 | |
| > <PXR activity> | |
| 4.0 | |
| > <SMID> | |
| 15.13 | |
| $$$$ | |
| CHEMBL257149 | |
| dotmatics | |
| mol io | |
| 22 25 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL257149 | |
| > <PXR activity> | |
| 100.0 | |
| > <SMID> | |
| 9.58 | |
| $$$$ | |
| CHEMBL1760676 | |
| dotmatics | |
| mol io | |
| 30 34 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL1760676 | |
| > <PXR activity> | |
| 4.0 | |
| > <SMID> | |
| 15.49 | |
| $$$$ | |
| CHEMBL1760675 | |
| dotmatics | |
| mol io | |
| 29 33 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL1760675 | |
| > <PXR activity> | |
| 14.0 | |
| > <SMID> | |
| 15.18 | |
| $$$$ | |
| CHEMBL1760688 | |
| dotmatics | |
| mol io | |
| 25 28 0 0 0 0 0 0 0 0999 V2000 | |
| 2.5679 1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1760688 | |
| > <PXR activity> | |
| 35.0 | |
| > <SMID> | |
| 12.11 | |
| $$$$ | |
| CHEMBL1760791 | |
| dotmatics | |
| mol io | |
| 30 34 0 0 0 0 0 0 0 0999 V2000 | |
| 6.0258 -1.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1760791 | |
| > <PXR activity> | |
| 3.0 | |
| > <SMID> | |
| 16.05 | |
| $$$$ | |
| CHEMBL1760795 | |
| dotmatics | |
| mol io | |
| 30 34 0 0 0 0 0 0 0 0999 V2000 | |
| 5.1988 -1.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1760795 | |
| > <PXR activity> | |
| 15.0 | |
| > <SMID> | |
| 14.25 | |
| $$$$ | |
| CHEMBL1760671 | |
| dotmatics | |
| mol io | |
| 26 29 0 0 0 0 0 0 0 0999 V2000 | |
| 2.5679 1.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1760671 | |
| > <PXR activity> | |
| -1.0 | |
| > <SMID> | |
| 12.91 | |
| $$$$ | |
| CHEMBL1760801 | |
| dotmatics | |
| mol io | |
| 28 32 0 0 0 0 0 0 0 0999 V2000 | |
| 2.5679 1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1760801 | |
| > <PXR activity> | |
| 78.0 | |
| > <SMID> | |
| 14.38 | |
| $$$$ | |
| CHEMBL1760792 | |
| dotmatics | |
| mol io | |
| 30 34 0 0 0 0 0 0 0 0999 V2000 | |
| 6.0258 -1.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1760792 | |
| > <PXR activity> | |
| 9.0 | |
| > <SMID> | |
| 15.8 | |
| $$$$ | |
| CHEMBL1760798 | |
| dotmatics | |
| mol io | |
| 28 32 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL1760798 | |
| > <PXR activity> | |
| 29.0 | |
| > <SMID> | |
| 13.61 | |
| $$$$ | |
| CHEMBL1760802 | |
| dotmatics | |
| mol io | |
| 30 34 0 0 0 0 0 0 0 0999 V2000 | |
| 5.1988 -1.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1760802 | |
| > <PXR activity> | |
| 43.0 | |
| > <SMID> | |
| 15.18 | |
| $$$$ | |
| CHEMBL1760672 | |
| dotmatics | |
| mol io | |
| 26 29 0 0 0 0 0 0 0 0999 V2000 | |
| 2.5679 1.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1760672 | |
| > <PXR activity> | |
| 21.0 | |
| > <SMID> | |
| 13.07 | |
| $$$$ | |
| CHEMBL1760682 | |
| dotmatics | |
| mol io | |
| 24 27 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL1760682 | |
| > <PXR activity> | |
| 22.0 | |
| > <SMID> | |
| 12.13 | |
| $$$$ | |
| CHEMBL1760683 | |
| dotmatics | |
| mol io | |
| 27 30 0 0 0 0 0 0 0 0999 V2000 | |
| -3.7182 2.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1760683 | |
| > <PXR activity> | |
| 21.0 | |
| > <SMID> | |
| 14.23 | |
| $$$$ | |
| CHEMBL1760685 | |
| dotmatics | |
| mol io | |
| 31 35 0 0 0 0 0 0 0 0999 V2000 | |
| 2.5679 1.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 3.2370 0.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1760685 | |
| > <PXR activity> | |
| 55.0 | |
| > <SMID> | |
| 16.93 | |
| $$$$ | |
| CHEMBL1760687 | |
| dotmatics | |
| mol io | |
| 31 35 0 0 0 0 0 0 0 0999 V2000 | |
| 2.5679 1.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.5679 1.0766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.2370 0.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 1.8988 0.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 0.3755 0.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0000 1.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7369 1.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.4878 0.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.3136 0.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1760687 | |
| > <PXR activity> | |
| 21.0 | |
| > <SMID> | |
| 16.5 | |
| $$$$ | |
| CHEMBL1760809 | |
| dotmatics | |
| mol io | |
| 31 35 0 0 0 0 0 0 0 0999 V2000 | |
| 5.1988 -1.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 30 31 2 0 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL1760809 | |
| > <PXR activity> | |
| 23.0 | |
| > <SMID> | |
| 15.33 | |
| $$$$ | |
| CHEMBL1760797 | |
| dotmatics | |
| mol io | |
| 30 34 0 0 0 0 0 0 0 0999 V2000 | |
| 6.0258 -1.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2813 -0.9947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.7952 -0.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 29 30 2 0 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL1760797 | |
| > <PXR activity> | |
| 12.0 | |
| > <SMID> | |
| 16.04 | |
| $$$$ | |
| CHEMBL1760800 | |
| dotmatics | |
| mol io | |
| 28 32 0 0 0 0 0 0 0 0999 V2000 | |
| 2.5679 1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1760800 | |
| > <PXR activity> | |
| 35.0 | |
| > <SMID> | |
| 14.43 | |
| $$$$ | |
| CHEMBL1760804 | |
| dotmatics | |
| mol io | |
| 30 34 0 0 0 0 0 0 0 0999 V2000 | |
| 5.1988 -1.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.4543 -0.9947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9682 -0.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1760804 | |
| > <PXR activity> | |
| 45.0 | |
| > <SMID> | |
| 15.18 | |
| $$$$ | |
| CHEMBL1760806 | |
| dotmatics | |
| mol io | |
| 33 37 0 0 0 0 0 0 0 0999 V2000 | |
| 5.1988 -2.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.4543 -1.2429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1760806 | |
| > <PXR activity> | |
| 45.0 | |
| > <SMID> | |
| 15.13 | |
| $$$$ | |
| CHEMBL525361 | |
| dotmatics | |
| mol io | |
| 29 33 0 0 0 0 0 0 0 0999 V2000 | |
| 5.1988 -1.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.4543 -0.9947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9682 -0.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.4543 0.3434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2409 0.0879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.2409 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.9099 -1.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.7267 -1.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.8561 -1.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.0393 -2.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL525361 | |
| > <PXR activity> | |
| 90.0 | |
| > <SMID> | |
| 15.26 | |
| $$$$ | |
| CHEMBL1760679 | |
| dotmatics | |
| mol io | |
| 31 35 0 0 0 0 0 0 0 0999 V2000 | |
| 2.5679 1.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.5679 0.9165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.2370 0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1760679 | |
| > <PXR activity> | |
| 16.0 | |
| > <SMID> | |
| 15.15 | |
| $$$$ | |
| CHEMBL1760684 | |
| dotmatics | |
| mol io | |
| 32 36 0 0 0 0 0 0 0 0999 V2000 | |
| 2.5679 1.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.5679 0.9376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.2370 0.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 31 32 2 0 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL1760684 | |
| > <PXR activity> | |
| -2.5 | |
| > <SMID> | |
| 17.27 | |
| $$$$ | |
| CHEMBL1760793 | |
| dotmatics | |
| mol io | |
| 33 37 0 0 0 0 0 0 0 0999 V2000 | |
| 9.0966 -1.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1760793 | |
| > <PXR activity> | |
| 35.0 | |
| > <SMID> | |
| 17.08 | |
| $$$$ | |
| CHEMBL1760805 | |
| dotmatics | |
| mol io | |
| 30 34 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL1760805 | |
| > <PXR activity> | |
| 74.0 | |
| > <SMID> | |
| 15.13 | |
| $$$$ | |
| CHEMBL1760677 | |
| dotmatics | |
| mol io | |
| 29 33 0 0 0 0 0 0 0 0999 V2000 | |
| 2.5679 1.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1760677 | |
| > <PXR activity> | |
| 10.0 | |
| > <SMID> | |
| 14.04 | |
| $$$$ | |
| CHEMBL1760674 | |
| dotmatics | |
| mol io | |
| 30 33 0 0 0 0 0 0 0 0999 V2000 | |
| 2.5679 1.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1760674 | |
| > <PXR activity> | |
| 11.0 | |
| > <SMID> | |
| 15.22 | |
| $$$$ | |
| CHEMBL1760681 | |
| dotmatics | |
| mol io | |
| 27 30 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL1760681 | |
| > <PXR activity> | |
| 16.0 | |
| > <SMID> | |
| 13.04 | |
| $$$$ | |
| CHEMBL1760680 | |
| dotmatics | |
| mol io | |
| 27 30 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL1760680 | |
| > <PXR activity> | |
| 28.0 | |
| > <SMID> | |
| 12.96 | |
| $$$$ | |
| CHEMBL1760686 | |
| dotmatics | |
| mol io | |
| 33 37 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL1760686 | |
| > <PXR activity> | |
| 18.0 | |
| > <SMID> | |
| 17.58 | |
| $$$$ | |
| CHEMBL1760794 | |
| dotmatics | |
| mol io | |
| 29 33 0 0 0 0 0 0 0 0999 V2000 | |
| 5.1988 -1.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.4543 -0.9947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9682 -0.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1760794 | |
| > <PXR activity> | |
| 23.0 | |
| > <SMID> | |
| 15.13 | |
| $$$$ | |
| CHEMBL522701 | |
| dotmatics | |
| mol io | |
| 30 34 0 0 0 0 0 0 0 0999 V2000 | |
| 5.1988 -1.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.4543 -0.9947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9682 -0.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.4543 0.3434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 6.2409 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.9099 -1.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.7267 -1.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 7.0393 -2.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.7805 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 6.5218 1.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 3.7271 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.1412 1.1061 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL522701 | |
| > <PXR activity> | |
| 35.0 | |
| > <SMID> | |
| 15.17 | |
| $$$$ | |
| CHEMBL1760690 | |
| dotmatics | |
| mol io | |
| 33 37 0 0 0 0 0 0 0 0999 V2000 | |
| 2.5679 1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 3.2370 -0.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 1.8988 -0.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.1123 0.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.3755 -0.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0000 0.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1760690 | |
| > <PXR activity> | |
| 33.0 | |
| > <SMID> | |
| 17.26 | |
| $$$$ | |
| CHEMBL1760799 | |
| dotmatics | |
| mol io | |
| 30 34 0 0 0 0 0 0 0 0999 V2000 | |
| 7.0521 0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.0521 -0.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1760799 | |
| > <PXR activity> | |
| 26.0 | |
| > <SMID> | |
| 13.71 | |
| $$$$ | |
| CHEMBL1760808 | |
| dotmatics | |
| mol io | |
| 29 32 0 0 0 0 0 0 0 0999 V2000 | |
| 2.5679 1.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.5679 0.9165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.2370 0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1760808 | |
| > <PXR activity> | |
| -7.0 | |
| > <SMID> | |
| 13.05 | |
| $$$$ | |
| CHEMBL1951630 | |
| dotmatics | |
| mol io | |
| 46 49 0 0 0 0 0 0 0 0999 V2000 | |
| 3.7244 -0.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1951630 | |
| > <PXR activity> | |
| 2.0 | |
| > <SMID> | |
| 14.43 | |
| $$$$ | |
| CHEMBL1951813 | |
| dotmatics | |
| mol io | |
| 42 44 0 0 0 0 0 0 0 0999 V2000 | |
| 3.9935 -1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.5807 -0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1951813 | |
| > <PXR activity> | |
| 3.0 | |
| > <SMID> | |
| 12.96 | |
| $$$$ | |
| CHEMBL1938952 | |
| dotmatics | |
| mol io | |
| 30 32 0 0 0 0 0 0 0 0999 V2000 | |
| 7.8627 -2.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1938952 | |
| > <PXR activity> | |
| 3.7 | |
| > <SMID> | |
| 17.5 | |
| $$$$ | |
| CHEMBL2151147 | |
| dotmatics | |
| mol io | |
| 32 34 0 0 0 0 0 0 0 0999 V2000 | |
| 7.3384 1.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.6222 1.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL2151147 | |
| > <PXR activity> | |
| 8.0 | |
| > <SMID> | |
| 12.09 | |
| $$$$ | |
| CHEMBL2151145 | |
| dotmatics | |
| mol io | |
| 31 33 0 0 0 0 0 0 0 0999 V2000 | |
| -2.6484 2.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 29 30 2 0 0 0 | |
| 2 31 1 1 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL2151145 | |
| > <PXR activity> | |
| 7.0 | |
| > <SMID> | |
| 11.72 | |
| $$$$ | |
| CHEMBL1684954 | |
| dotmatics | |
| mol io | |
| 28 30 0 0 0 0 0 0 0 0999 V2000 | |
| -2.3702 1.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6540 2.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL1684954 | |
| > <PXR activity> | |
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| > <SMID> | |
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| $$$$ | |
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| dotmatics | |
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| M END | |
| > <Name> | |
| CHEMBL2151144 | |
| > <PXR activity> | |
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| $$$$ | |
| CHEMBL2151146 | |
| dotmatics | |
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| M END | |
| > <Name> | |
| CHEMBL2151146 | |
| > <PXR activity> | |
| 0.0 | |
| > <SMID> | |
| 11.37 | |
| $$$$ | |
| CHEMBL2164578 | |
| dotmatics | |
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| M END | |
| > <Name> | |
| CHEMBL2164578 | |
| > <PXR activity> | |
| 37.0 | |
| > <SMID> | |
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| $$$$ | |
| CHEMBL2164575 | |
| dotmatics | |
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| M END | |
| > <Name> | |
| CHEMBL2164575 | |
| > <PXR activity> | |
| 42.0 | |
| > <SMID> | |
| 14.93 | |
| $$$$ | |
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| dotmatics | |
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| M END | |
| > <Name> | |
| CHEMBL2164226 | |
| > <PXR activity> | |
| 22.0 | |
| > <SMID> | |
| 14.42 | |
| $$$$ | |
| CHEMBL2023109 | |
| dotmatics | |
| mol io | |
| 42 46 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL2023109 | |
| > <PXR activity> | |
| 17.0 | |
| > <SMID> | |
| 14.38 | |
| $$$$ | |
| CHEMBL2164222 | |
| dotmatics | |
| mol io | |
| 41 45 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL2164222 | |
| > <PXR activity> | |
| 18.0 | |
| > <SMID> | |
| 15.1 | |
| $$$$ | |
| CHEMBL2164577 | |
| dotmatics | |
| mol io | |
| 38 42 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL2164577 | |
| > <PXR activity> | |
| 50.0 | |
| > <SMID> | |
| 14.06 | |
| $$$$ | |
| CHEMBL2164580 | |
| dotmatics | |
| mol io | |
| 37 41 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL2164580 | |
| > <PXR activity> | |
| 53.0 | |
| > <SMID> | |
| 14.92 | |
| $$$$ | |
| CHEMBL2164579 | |
| dotmatics | |
| mol io | |
| 38 42 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL2164579 | |
| > <PXR activity> | |
| 42.0 | |
| > <SMID> | |
| 14.93 | |
| $$$$ | |
| CHEMBL2164576 | |
| dotmatics | |
| mol io | |
| 38 42 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL2164576 | |
| > <PXR activity> | |
| 77.0 | |
| > <SMID> | |
| 13.53 | |
| $$$$ | |
| CHEMBL2164225 | |
| dotmatics | |
| mol io | |
| 41 45 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL2164225 | |
| > <PXR activity> | |
| 6.0 | |
| > <SMID> | |
| 14.62 | |
| $$$$ | |
| CHEMBL2164582 | |
| dotmatics | |
| mol io | |
| 41 45 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL2164582 | |
| > <PXR activity> | |
| 9.0 | |
| > <SMID> | |
| 15.1 | |
| $$$$ | |
| CHEMBL2164581 | |
| dotmatics | |
| mol io | |
| 39 43 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL2164581 | |
| > <PXR activity> | |
| 78.0 | |
| > <SMID> | |
| 15.1 | |
| $$$$ | |
| CHEMBL2171922 | |
| dotmatics | |
| mol io | |
| 37 43 0 0 0 0 0 0 0 0999 V2000 | |
| 7.4043 1.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL2171922 | |
| > <PXR activity> | |
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| $$$$ | |
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| M END | |
| > <Name> | |
| CHEMBL2171920 | |
| > <PXR activity> | |
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| $$$$ | |
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| M END | |
| > <Name> | |
| CHEMBL2171919 | |
| > <PXR activity> | |
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| $$$$ | |
| CHEMBL2171918 | |
| dotmatics | |
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| M END | |
| > <Name> | |
| CHEMBL2171918 | |
| > <PXR activity> | |
| 106.0 | |
| > <SMID> | |
| 12.33 | |
| $$$$ | |
| CHEMBL2171929 | |
| dotmatics | |
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| M END | |
| > <Name> | |
| CHEMBL2171929 | |
| > <PXR activity> | |
| 22.0 | |
| > <SMID> | |
| 12.39 | |
| $$$$ | |
| CHEMBL2171923 | |
| dotmatics | |
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| M END | |
| > <Name> | |
| CHEMBL2171923 | |
| > <PXR activity> | |
| 22.0 | |
| > <SMID> | |
| 12.66 | |
| $$$$ | |
| CHEMBL2171932 | |
| dotmatics | |
| mol io | |
| 29 33 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL2171932 | |
| > <PXR activity> | |
| 14.0 | |
| > <SMID> | |
| 10.85 | |
| $$$$ | |
| CHEMBL2171935 | |
| dotmatics | |
| mol io | |
| 35 40 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL2171935 | |
| > <PXR activity> | |
| 162.0 | |
| > <SMID> | |
| 12.53 | |
| $$$$ | |
| CHEMBL2171931 | |
| dotmatics | |
| mol io | |
| 38 44 0 0 0 0 0 0 0 0999 V2000 | |
| 2.4847 -0.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL2171931 | |
| > <PXR activity> | |
| 8.0 | |
| > <SMID> | |
| 12.91 | |
| $$$$ | |
| CHEMBL2171933 | |
| dotmatics | |
| mol io | |
| 30 34 0 0 0 0 0 0 0 0999 V2000 | |
| 2.3661 1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL2171933 | |
| > <PXR activity> | |
| 17.0 | |
| > <SMID> | |
| 11.13 | |
| $$$$ | |
| CHEMBL2171934 | |
| dotmatics | |
| mol io | |
| 34 39 0 0 0 0 0 0 0 0999 V2000 | |
| 2.7086 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL2171934 | |
| > <PXR activity> | |
| 197.0 | |
| > <SMID> | |
| 12.53 | |
| $$$$ | |
| CHEMBL2171921 | |
| dotmatics | |
| mol io | |
| 32 37 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL2171921 | |
| > <PXR activity> | |
| 1.0 | |
| > <SMID> | |
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| $$$$ | |
| CHEMBL2171930 | |
| dotmatics | |
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| M END | |
| > <Name> | |
| CHEMBL2171930 | |
| > <PXR activity> | |
| 65.0 | |
| > <SMID> | |
| 12.92 | |
| $$$$ | |
| CHEMBL2177189 | |
| dotmatics | |
| mol io | |
| 41 44 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL2177189 | |
| > <PXR activity> | |
| 65.0 | |
| > <SMID> | |
| 12.21 | |
| $$$$ | |
| CHEMBL2059435 | |
| dotmatics | |
| mol io | |
| 36 38 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL2059435 | |
| > <PXR activity> | |
| 15.0 | |
| > <SMID> | |
| 11.79 | |
| $$$$ | |
| CHEMBL2059300 | |
| dotmatics | |
| mol io | |
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| CHEMBL2312555 | |
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| $$$$ | |
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| > <Name> | |
| CHEMBL2402572 | |
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| CHEMBL3115191 | |
| > <PXR activity> | |
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| $$$$ | |
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| > <Name> | |
| CHEMBL3115180 | |
| > <PXR activity> | |
| 32.0 | |
| > <SMID> | |
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| $$$$ | |
| CHEMBL3115177 | |
| dotmatics | |
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| M END | |
| > <Name> | |
| CHEMBL3115177 | |
| > <PXR activity> | |
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| $$$$ | |
| CHEMBL3115187 | |
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| M END | |
| > <Name> | |
| CHEMBL3115187 | |
| > <PXR activity> | |
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| > <SMID> | |
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| > <PXR activity> | |
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| > <SMID> | |
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| $$$$ | |
| CHEMBL3114735 | |
| dotmatics | |
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| M END | |
| > <Name> | |
| CHEMBL3114735 | |
| > <PXR activity> | |
| 9.4 | |
| > <SMID> | |
| 15.37 | |
| $$$$ | |
| CHEMBL3114722 | |
| dotmatics | |
| mol io | |
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| M END | |
| > <Name> | |
| CHEMBL3114722 | |
| > <PXR activity> | |
| 27.0 | |
| > <SMID> | |
| 14.08 | |
| $$$$ | |
| CHEMBL3114713 | |
| dotmatics | |
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| M END | |
| > <Name> | |
| CHEMBL3114713 | |
| > <PXR activity> | |
| 60.0 | |
| > <SMID> | |
| 14.1 | |
| $$$$ | |
| CHEMBL3114724 | |
| dotmatics | |
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| M END | |
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| M END | |
| > <Name> | |
| CHEMBL3127869 | |
| > <PXR activity> | |
| 20.0 | |
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| $$$$ | |
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| M END | |
| > <Name> | |
| CHEMBL3233124 | |
| > <PXR activity> | |
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| $$$$ | |
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| M END | |
| > <Name> | |
| CHEMBL3233128 | |
| > <PXR activity> | |
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| $$$$ | |
| CHEMBL3233139 | |
| dotmatics | |
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| M END | |
| > <Name> | |
| CHEMBL3233139 | |
| > <PXR activity> | |
| 49.0 | |
| > <SMID> | |
| 13.18 | |
| $$$$ | |
| CHEMBL3233122 | |
| dotmatics | |
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| $$$$ | |
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| > <Name> | |
| CHEMBL3233130 | |
| > <PXR activity> | |
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| $$$$ | |
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| > <Name> | |
| CHEMBL3233135 | |
| > <PXR activity> | |
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| $$$$ | |
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| M END | |
| > <Name> | |
| CHEMBL3233121 | |
| > <PXR activity> | |
| 7.0 | |
| > <SMID> | |
| 12.81 | |
| $$$$ | |
| CHEMBL3233126 | |
| dotmatics | |
| mol io | |
| 47 50 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL3233126 | |
| > <PXR activity> | |
| 31.0 | |
| > <SMID> | |
| 13.53 | |
| $$$$ | |
| CHEMBL3233129 | |
| dotmatics | |
| mol io | |
| 39 41 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL3233129 | |
| > <PXR activity> | |
| 5.0 | |
| > <SMID> | |
| 12.85 | |
| $$$$ | |
| CHEMBL3233137 | |
| dotmatics | |
| mol io | |
| 43 45 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL3233137 | |
| > <PXR activity> | |
| 12.0 | |
| > <SMID> | |
| 12.53 | |
| $$$$ | |
| CHEMBL3233133 | |
| dotmatics | |
| mol io | |
| 42 45 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL3233133 | |
| > <PXR activity> | |
| 114.0 | |
| > <SMID> | |
| 12.9 | |
| $$$$ | |
| CHEMBL3233132 | |
| dotmatics | |
| mol io | |
| 41 44 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL3233134 | |
| > <PXR activity> | |
| 4.0 | |
| > <SMID> | |
| 12.73 | |
| $$$$ | |
| CHEMBL3233136 | |
| dotmatics | |
| mol io | |
| 39 41 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL3233136 | |
| > <PXR activity> | |
| 22.0 | |
| > <SMID> | |
| 12.73 | |
| $$$$ | |
| CHEMBL3233125 | |
| dotmatics | |
| mol io | |
| 48 52 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL3233125 | |
| > <PXR activity> | |
| 8.0 | |
| > <SMID> | |
| 13.67 | |
| $$$$ | |
| CHEMBL3233131 | |
| dotmatics | |
| mol io | |
| 41 43 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL3233131 | |
| > <PXR activity> | |
| 19.0 | |
| > <SMID> | |
| 14.16 | |
| $$$$ | |
| CHEMBL3315102 | |
| dotmatics | |
| mol io | |
| 28 30 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL3315102 | |
| > <PXR activity> | |
| 87.0 | |
| > <SMID> | |
| 12.68 | |
| $$$$ | |
| CHEMBL3315106 | |
| dotmatics | |
| mol io | |
| 32 34 0 0 0 0 0 0 0 0999 V2000 | |
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| 3.1901 -1.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 11 32 1 1 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL3315106 | |
| > <PXR activity> | |
| 77.0 | |
| > <SMID> | |
| 13.65 | |
| $$$$ | |
| CHEMBL3315103 | |
| dotmatics | |
| mol io | |
| 30 32 0 0 0 0 0 0 0 0999 V2000 | |
| 0.4201 -0.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7558 -1.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 4.4325 2.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 11 30 1 1 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL3315103 | |
| > <PXR activity> | |
| 145.0 | |
| > <SMID> | |
| 13.31 | |
| $$$$ | |
| CHEMBL3315108 | |
| dotmatics | |
| mol io | |
| 33 35 0 0 0 0 0 0 0 0999 V2000 | |
| 1.0915 3.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7558 2.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0000 2.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 4.3541 1.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 14 32 1 6 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL3315108 | |
| > <PXR activity> | |
| 5.0 | |
| > <SMID> | |
| 13.73 | |
| $$$$ | |
| CHEMBL3315110 | |
| dotmatics | |
| mol io | |
| 33 35 0 0 0 0 0 0 0 0999 V2000 | |
| 1.0915 3.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7558 2.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0000 2.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4201 1.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5116 2.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.2674 1.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.0232 1.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.1958 0.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.0184 0.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.4325 -0.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 6.3911 -1.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL3315110 | |
| > <PXR activity> | |
| 34.0 | |
| > <SMID> | |
| 13.71 | |
| $$$$ | |
| CHEMBL3315113 | |
| dotmatics | |
| mol io | |
| 34 36 0 0 0 0 0 0 0 0999 V2000 | |
| 7.5208 0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.1073 1.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.8235 2.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.3911 1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2 34 1 6 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL3315113 | |
| > <PXR activity> | |
| 4.0 | |
| > <SMID> | |
| 13.54 | |
| $$$$ | |
| CHEMBL3315104 | |
| dotmatics | |
| mol io | |
| 32 34 0 0 0 0 0 0 0 0999 V2000 | |
| 1.0915 2.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7558 2.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0000 2.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL3315104 | |
| > <PXR activity> | |
| 3.0 | |
| > <SMID> | |
| 13.24 | |
| $$$$ | |
| CHEMBL3315107 | |
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| M END | |
| > <Name> | |
| CHEMBL3315111 | |
| > <PXR activity> | |
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| $$$$ | |
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| M END | |
| > <Name> | |
| CHEMBL3315101 | |
| > <PXR activity> | |
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| $$$$ | |
| CHEMBL3315112 | |
| dotmatics | |
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| M END | |
| > <Name> | |
| CHEMBL3315112 | |
| > <PXR activity> | |
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| > <SMID> | |
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| $$$$ | |
| CHEMBL3338865 | |
| dotmatics | |
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| M END | |
| > <Name> | |
| CHEMBL3338865 | |
| > <PXR activity> | |
| 16.0 | |
| > <SMID> | |
| 12.98 | |
| $$$$ | |
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| dotmatics | |
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| M END | |
| > <Name> | |
| CHEMBL3403664 | |
| > <PXR activity> | |
| 6.0 | |
| > <SMID> | |
| 11.37 | |
| $$$$ | |
| CHEMBL3403669 | |
| dotmatics | |
| mol io | |
| 33 36 0 0 0 0 0 0 0 0999 V2000 | |
| 1.6577 0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL3403669 | |
| > <PXR activity> | |
| 48.0 | |
| > <SMID> | |
| 11.37 | |
| $$$$ | |
| CHEMBL3403670 | |
| dotmatics | |
| mol io | |
| 35 38 0 0 0 0 0 0 0 0999 V2000 | |
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| M END | |
| > <Name> | |
| CHEMBL3403670 | |
| > <PXR activity> | |
| 86.0 | |
| > <SMID> | |
| 11.85 | |
| $$$$ | |
| CHEMBL2216892 | |
| dotmatics | |
| mol io | |
| 37 40 0 0 0 0 0 0 0 0999 V2000 | |
| 1.7689 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL2216892 | |
| > <PXR activity> | |
| 71.0 | |
| > <SMID> | |
| 12.65 | |
| $$$$ | |
| CHEMBL3403677 | |
| dotmatics | |
| mol io | |
| 31 34 0 0 0 0 0 0 0 0999 V2000 | |
| 1.6577 -0.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL3403677 | |
| > <PXR activity> | |
| 5.0 | |
| > <SMID> | |
| 11.3 | |
| $$$$ | |
| CHEMBL3400185 | |
| dotmatics | |
| mol io | |
| 33 36 0 0 0 0 0 0 0 0999 V2000 | |
| 2.4835 3.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL3400185 | |
| > <PXR activity> | |
| 31.0 | |
| > <SMID> | |
| 11.3 | |
| $$$$ | |
| CHEMBL3403678 | |
| dotmatics | |
| mol io | |
| 36 40 0 0 0 0 0 0 0 0999 V2000 | |
| 4.8571 -0.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 34 35 2 0 0 0 | |
| 2 36 1 1 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL3403678 | |
| > <PXR activity> | |
| 6.0 | |
| > <SMID> | |
| 11.3 | |
| $$$$ | |
| CHEMBL3403673 | |
| dotmatics | |
| mol io | |
| 30 33 0 0 0 0 0 0 0 0999 V2000 | |
| 1.6577 -0.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4847 -0.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8976 0.7155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4835 1.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.6565 1.4306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.2424 2.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.6552 2.8630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4822 2.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8951 3.5803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 3.7234 2.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL3403673 | |
| > <PXR activity> | |
| 34.0 | |
| > <SMID> | |
| 11.31 | |
| $$$$ | |
| CHEMBL2216870 | |
| dotmatics | |
| mol io | |
| 32 36 0 0 0 0 0 0 0 0999 V2000 | |
| 2.3405 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.1675 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.5810 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 5.0131 -1.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8648 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.1486 0.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.4324 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7162 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 3.5810 1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.2972 1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 3 32 1 6 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL2216870 | |
| > <PXR activity> | |
| 3.7 | |
| > <SMID> | |
| 11.34 | |
| $$$$ | |
| CHEMBL3403676 | |
| dotmatics | |
| mol io | |
| 36 40 0 0 0 0 0 0 0 0999 V2000 | |
| 4.8571 -0.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.1412 -0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.5554 -1.4332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3824 -1.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.7952 -0.7159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.6222 -0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.0364 -1.4310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.6235 -2.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.0376 -2.8635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.7965 -2.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3836 -2.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 3.7271 -0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 3.7271 1.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2.4907 3.5815 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4860 2.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8989 1.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4847 0.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2 36 1 1 0 0 | |
| M END | |
| > <Name> | |
| CHEMBL3403676 | |
| > <PXR activity> | |
| 5.0 | |
| > <SMID> | |
| 11.68 | |
| $$$$ | |
| CHEMBL3403679 | |
| dotmatics | |
| mol io | |
| 37 41 0 0 0 0 0 0 0 0999 V2000 | |
| 3.4254 -1.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.1412 -0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.5554 -1.4332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3824 -1.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.7952 -0.7159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.6222 -0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.0364 -1.4310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.6235 -2.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.0376 -2.8635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 5.3836 -2.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL3403679 | |
| > <PXR activity> | |
| 35.0 | |
| > <SMID> | |
| 11.3 | |
| $$$$ | |
| CHEMBL3403665 | |
| dotmatics | |
| mol io | |
| 32 35 0 0 0 0 0 0 0 0999 V2000 | |
| 1.6577 2.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| M END | |
| > <Name> | |
| CHEMBL3403665 | |
| > <PXR activity> | |
| 30.0 | |
| > <SMID> | |
| 11.36 | |
| $$$$ | |
| CHEMBL3403671 | |
| dotmatics | |
| mol io | |
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| M END | |
| > <Name> | |
| CHEMBL3403671 | |
| > <PXR activity> | |
| 24.0 | |
| > <SMID> | |
| 12.01 | |
| $$$$ | |
| CHEMBL3403674 | |
| dotmatics | |
| mol io | |
| 32 35 0 0 0 0 0 0 0 0999 V2000 | |
| 1.6577 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 2.4847 1.4324 0.0000 C 0 0 0 0 0 0 0 0 0 |
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Thanks for sharing,
I wonder how important the number of conformations is?
I gave it a go a few months ago (warning: ugly beginner code): https://github.com/wsmts/rdkit-smid/blob/master/SMID-webapp.ipynb
in which i've made an arbitrary split:
these numbers might be way too large :)