Datasets:
prompt string | completion string | split string | query_record_id string | retrieval_record_id string | query_smiles string | retrieval_smiles string | canonical_endpoint_key string | assay_concept string | pair_id string | query_source_record_id string | retrieval_source_record_id string | query_input_sha256 string | retrieval_input_sha256 string | target_distribution dict | metadata dict | distance float64 | target_z float64 | target_a float64 | target_b float64 | listnet_group_id string | listnet_group_index int64 | listnet_query_group_id string | listnet_member_index int64 | templated_token_count int64 | packed_chunk_index int64 | optimizer_batch_index int64 | optimizer_batch_position int64 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
You are assessing assay-value transfer for Fa.
Retrieval record (known measurement)
- <SMILES>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C</... | (B) | train | 8b974345dde2d8c9102f707d61d6381aba083e9a1f597935b392297c14d5c21a | 5650f36e48fc1f50ca481948d97d627ecc04389014358d5252dfcab0efa1782c | CC(=O)Nc1ccc(O)cc1 | CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C | q2.intestinal_absorption.fraction_absorbed.percent | Fa | e406e5ebb6bb6c782ede8b4137957a4ace4beef698e8aa3bdb35bd68348431e4 | 5a7ba080b02d921e2885a857cdd46db37bdcde86432d3d0825d6ae1610baaaed | 5d6199ac26e282620dd7d9838193a249d06c6c54e50a1aab48c7d578f2a17faa | 8960778a88ffd3dd35a32457f98c9544fdd1724e8f1222bc6852039cbfc1a949 | 8960778a88ffd3dd35a32457f98c9544fdd1724e8f1222bc6852039cbfc1a949 | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -16.310789038414597
} | 94.2336 | -16.310789 | 0.1 | 0.9 | train-list-000000000 | 0 | 8b974345dde2d8c9102f707d61d6381aba083e9a1f597935b392297c14d5c21a | 0 | 446 | 341 | 1 | 85 |
You are assessing assay-value transfer for Fa.
Retrieval record (known measurement)
- <SMILES>CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1</SMILES>
- known value: 10 percent
- endpoint: q2.intestinal_absorption.fraction_absorbed.percent
- species or population: rat
- report or statistic type: not specified
- dose: not specified
- st... | (B) | train | 8b974345dde2d8c9102f707d61d6381aba083e9a1f597935b392297c14d5c21a | 15feb9c3e0b7ffe3793637288d9a4c286784bcf55909a542e0a4152b2630fa5d | CC(=O)Nc1ccc(O)cc1 | CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 | q2.intestinal_absorption.fraction_absorbed.percent | Fa | 569161c8660763df4603d571f09b74dd8eea867a66ad486f77ee222c588f5d09 | 5a7ba080b02d921e2885a857cdd46db37bdcde86432d3d0825d6ae1610baaaed | 7c6ee6501ef15af8d02af95c153148683e5138f99164c51516c4930720eaf778 | 8960778a88ffd3dd35a32457f98c9544fdd1724e8f1222bc6852039cbfc1a949 | 8960778a88ffd3dd35a32457f98c9544fdd1724e8f1222bc6852039cbfc1a949 | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -14.12815403227189
} | 84.3 | -14.128154 | 0.1 | 0.9 | train-list-000000000 | 0 | 8b974345dde2d8c9102f707d61d6381aba083e9a1f597935b392297c14d5c21a | 1 | 417 | 341 | 1 | 85 |
You are assessing assay-value transfer for Fa.
Retrieval record (known measurement)
- <SMILES>CCCCCCCC/C=C\CCCCCCCC(=O)O</SMILES>
- known value: 60 percent
- endpoint: q2.intestinal_absorption.fraction_absorbed.percent
- species or population: mouse
- report or statistic type: not specified
- dose: not specified
- stu... | (B) | train | 8b974345dde2d8c9102f707d61d6381aba083e9a1f597935b392297c14d5c21a | a365f4e3450da3c40a5b93899feb7cc199cb47aa0db50940d8d72181f50f3508 | CC(=O)Nc1ccc(O)cc1 | CCCCCCCC/C=C\CCCCCCCC(=O)O | q2.intestinal_absorption.fraction_absorbed.percent | Fa | be978ad35d847dcd495dfb0a082e94845966871a7c3d8abd7cb51f44c08e221c | 5a7ba080b02d921e2885a857cdd46db37bdcde86432d3d0825d6ae1610baaaed | 72cb6f6dc906e439a7244d73364c4c4b523d8d6a16edbd223af55f7fa4cc3ee1 | 8960778a88ffd3dd35a32457f98c9544fdd1724e8f1222bc6852039cbfc1a949 | 8960778a88ffd3dd35a32457f98c9544fdd1724e8f1222bc6852039cbfc1a949 | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -3.1420311455907934
} | 34.3 | -3.142031 | 0.1 | 0.9 | train-list-000000000 | 0 | 8b974345dde2d8c9102f707d61d6381aba083e9a1f597935b392297c14d5c21a | 2 | 423 | 341 | 1 | 85 |
You are assessing assay-value transfer for Fa.
Retrieval record (known measurement)
- <SMILES>CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O</SMILES>
- known value: 90 percent
- endpoint: q2.intestinal_absorption.fraction_absorbed.percent
- species or population: human
- report or statistic type: not specified
- d... | (A) | train | 8b974345dde2d8c9102f707d61d6381aba083e9a1f597935b392297c14d5c21a | 73827ee27cfa8b05e883d2759aada15576535aab75aeb796ffb739874278296a | CC(=O)Nc1ccc(O)cc1 | CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O | q2.intestinal_absorption.fraction_absorbed.percent | Fa | b90d0147a8a37da6d3eb5d21ed26bc39356f125672b5c479478c00bdfcd63236 | 5a7ba080b02d921e2885a857cdd46db37bdcde86432d3d0825d6ae1610baaaed | d37bf075f125e301d9d8dbdf58fdf6e9ac85d8bb6e60fdec416a2a6f291babee | 8960778a88ffd3dd35a32457f98c9544fdd1724e8f1222bc6852039cbfc1a949 | 8960778a88ffd3dd35a32457f98c9544fdd1724e8f1222bc6852039cbfc1a949 | {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
} | {
"target_distribution": {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
},
"target_z": 3.4496425864178653
} | 4.3 | 3.449643 | 0.9 | 0.1 | train-list-000000000 | 0 | 8b974345dde2d8c9102f707d61d6381aba083e9a1f597935b392297c14d5c21a | 3 | 420 | 341 | 1 | 85 |
You are assessing assay-value transfer for Fg.
Retrieval record (known measurement)
- <SMILES>CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12</SMILES>
- known value: 0.000206 cm_per_second
- endpoint: q3.intestinal_permeability.papp.cm_per_second.absorptive
- species or population: not specified
- repo... | (B) | train | e14de76ca09bc34656177774deb7f4d201d425cf8306b10c9fce629da42b1c36 | 3f88c9be155944b13671516de077f0e9ae502bed64be9df107f55ea65b2cea0c | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12 | q3.intestinal_permeability.papp.cm_per_second.absorptive | Fg | 6f97891ae4179e79f6f6381f1afac51bb06f7c69a0ab804b9bad5f27026de6b2 | e8c9ddf70fccbfb51ca725eed5744461551a634ec7ca2025b5c4dccf1d988936 | 5e875655b3bba2f410b03f64ffd9d0a42f1b59bc3cd9613cb99dacc56b4534a0 | eb8f0e5419f3c2cc67cd5bdd13735c54af9f2b8bd4753f62c8fc6a34f5c0d638 | eb8f0e5419f3c2cc67cd5bdd13735c54af9f2b8bd4753f62c8fc6a34f5c0d638 | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -25.804671834081827
} | 2.836746 | -25.804672 | 0.1 | 0.9 | train-list-000000001 | 1 | e14de76ca09bc34656177774deb7f4d201d425cf8306b10c9fce629da42b1c36 | 0 | 453 | 102 | 0 | 102 |
You are assessing assay-value transfer for Fg.
Retrieval record (known measurement)
- <SMILES>OC[C@H]1O[C@H](Oc2ccccc2N2CCc3ccccc32)[C@@H](O)[C@@H](O)[C@@H]1O</SMILES>
- known value: 2.9e-06 cm_per_second
- endpoint: q3.intestinal_permeability.papp.cm_per_second.absorptive
- species or population: not specified
- repo... | (B) | train | e14de76ca09bc34656177774deb7f4d201d425cf8306b10c9fce629da42b1c36 | 2d39b7b844938f8aaf8cbe9de5bcbc3479b0fc771a2e6c1ad6e82ab1ab7c0cb1 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | OC[C@H]1O[C@H](Oc2ccccc2N2CCc3ccccc32)[C@@H](O)[C@@H](O)[C@@H]1O | q3.intestinal_permeability.papp.cm_per_second.absorptive | Fg | 71540755860d3e4a70a11732e215b07e2cd2eae18634b43e8d8cb584e1d90fa7 | e8c9ddf70fccbfb51ca725eed5744461551a634ec7ca2025b5c4dccf1d988936 | 3124fa8a9e8b726ddefe061cb3a51dd537f1d86fb69097561dd4285b56f340ec | eb8f0e5419f3c2cc67cd5bdd13735c54af9f2b8bd4753f62c8fc6a34f5c0d638 | eb8f0e5419f3c2cc67cd5bdd13735c54af9f2b8bd4753f62c8fc6a34f5c0d638 | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -5.358908195642526
} | 0.985277 | -5.358908 | 0.1 | 0.9 | train-list-000000001 | 1 | e14de76ca09bc34656177774deb7f4d201d425cf8306b10c9fce629da42b1c36 | 1 | 444 | 102 | 0 | 102 |
You are assessing assay-value transfer for Fg.
Retrieval record (known measurement)
- <SMILES>C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O</SMILES>
- known value: 6.4e-08 cm_... | (B) | train | e14de76ca09bc34656177774deb7f4d201d425cf8306b10c9fce629da42b1c36 | 879fb88edbdce33bf880c25da126e031dc49c35eb67c7aa972bbe3a8c9dee83a | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | q3.intestinal_permeability.papp.cm_per_second.absorptive | Fg | 0bc950731907ef43e0c776ade53f55558016594236c441ff2120b36a6d6c101b | e8c9ddf70fccbfb51ca725eed5744461551a634ec7ca2025b5c4dccf1d988936 | 1023975c2638e7624f2e902c2da932705213010fb5c918c1984f013084befa93 | eb8f0e5419f3c2cc67cd5bdd13735c54af9f2b8bd4753f62c8fc6a34f5c0d638 | eb8f0e5419f3c2cc67cd5bdd13735c54af9f2b8bd4753f62c8fc6a34f5c0d638 | {
"transfer": 0.13150653112402014,
"nontransfer": 0.8684934688759799
} | {
"target_distribution": {
"transfer": 0.13150653112402014,
"nontransfer": 0.8684934688759799
},
"target_z": -1.8877035489214096
} | 0.670941 | -1.887704 | 0.131507 | 0.868493 | train-list-000000001 | 1 | e14de76ca09bc34656177774deb7f4d201d425cf8306b10c9fce629da42b1c36 | 2 | 489 | 102 | 0 | 102 |
You are assessing assay-value transfer for Fg.
Retrieval record (known measurement)
- <SMILES>CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O</SMILES>
- known value: 5.84e-07 cm_per_second
- endpoint: q3.intestinal_permeabili... | (A) | train | e14de76ca09bc34656177774deb7f4d201d425cf8306b10c9fce629da42b1c36 | cf6fcffad2d4351ed44d899976a6b54014a91e8b5a430e6daf6d43657175ea5a | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O | q3.intestinal_permeability.papp.cm_per_second.absorptive | Fg | 5c5218ec07f46795c9c1a3e9cb324c88f181ce6351badfcc21be395f2faad257 | e8c9ddf70fccbfb51ca725eed5744461551a634ec7ca2025b5c4dccf1d988936 | fdaf704b7fe5d157681fc1a5adb63e451185e1f9c78ec7b7bf65b2577d9c417b | eb8f0e5419f3c2cc67cd5bdd13735c54af9f2b8bd4753f62c8fc6a34f5c0d638 | eb8f0e5419f3c2cc67cd5bdd13735c54af9f2b8bd4753f62c8fc6a34f5c0d638 | {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
} | {
"target_distribution": {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
},
"target_z": 2.3268516950134557
} | 0.289292 | 2.326852 | 0.9 | 0.1 | train-list-000000001 | 1 | e14de76ca09bc34656177774deb7f4d201d425cf8306b10c9fce629da42b1c36 | 3 | 487 | 102 | 0 | 102 |
You are assessing assay-value transfer for Fh.
Retrieval record (known measurement)
- <SMILES>COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O</SMILES>
- known value: 301.4 minute
- endpoint: q4.hepatic_metabolism.half_life.minute
- species or population: human
- report or statistic type: not specified
- dose: not sp... | (B) | train | 4f4fa54c31aadf02ab00b8986f47605f14d6c245a13bed380d21ad7618fc00c1 | 41b3b2dda77e8ea13fb7047f4a928ab3b037d4a5f710783f8b6876ff649a2131 | COc1ccc2c(c1)C(=O)c1sc3ccc(F)cc3c1-2 | COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O | q4.hepatic_metabolism.half_life.minute | Fh | fc415df8dd729edee749b44fecd082d51d69e238718d493c44313f04ef9fba70 | 5f652bcd5e2001a373315b254e9357320b12511a7f29a5a74cfa18bdcbaa2d66 | fe0de6f89a4b2a09de8f1f7b4d7a429ee748e34a04c8ce334f2d300a5d3b070b | e78b8190ddf01bfb2f6f415931557ce6f610859ab5f9af481207a2fadb075d5e | e78b8190ddf01bfb2f6f415931557ce6f610859ab5f9af481207a2fadb075d5e | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -8.324584016615512
} | 1.253834 | -8.324584 | 0.1 | 0.9 | train-list-000000002 | 2 | 4f4fa54c31aadf02ab00b8986f47605f14d6c245a13bed380d21ad7618fc00c1 | 0 | 400 | 464 | 1 | 208 |
You are assessing assay-value transfer for Fh.
Retrieval record (known measurement)
- <SMILES>O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl</SMILES>
- known value: 6.1 minute
- endpoint: q4.hepatic_metabolism.half_life.minute
- species or population: human
- report or statistic type: not specified
- dose: not specified
- study or as... | (A) | train | 4f4fa54c31aadf02ab00b8986f47605f14d6c245a13bed380d21ad7618fc00c1 | c2eedd636d5df7cedf705e0eddbdafeb9e801dbdac6b46dff7d38ba35e9f97f0 | COc1ccc2c(c1)C(=O)c1sc3ccc(F)cc3c1-2 | O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl | q4.hepatic_metabolism.half_life.minute | Fh | bbb641670dd05de71a8641bd0874bb7f74cf7ecc5d265a3925611f785101f163 | 5f652bcd5e2001a373315b254e9357320b12511a7f29a5a74cfa18bdcbaa2d66 | 84d99d7d220792535986b1bd482e512e0cbb13a615e98b5edfea39233335b18b | e78b8190ddf01bfb2f6f415931557ce6f610859ab5f9af481207a2fadb075d5e | e78b8190ddf01bfb2f6f415931557ce6f610859ab5f9af481207a2fadb075d5e | {
"transfer": 0.6598905732162685,
"nontransfer": 0.34010942678373146
} | {
"target_distribution": {
"transfer": 0.6598905732162685,
"nontransfer": 0.34010942678373146
},
"target_z": 0.6628066138060018
} | 0.439979 | 0.662807 | 0.659891 | 0.340109 | train-list-000000002 | 2 | 4f4fa54c31aadf02ab00b8986f47605f14d6c245a13bed380d21ad7618fc00c1 | 1 | 393 | 464 | 1 | 208 |
You are assessing assay-value transfer for Fh.
Retrieval record (known measurement)
- <SMILES>CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1</SMILES>
- known value: 30.6 minute
- endpoint: q4.hepatic_metabolism.half_life.minute
- species or population: human
- report or... | (A) | train | 4f4fa54c31aadf02ab00b8986f47605f14d6c245a13bed380d21ad7618fc00c1 | b9759aece395958ddb51fbd53265076a8a2589c35712e0d0d3678aab26af180b | COc1ccc2c(c1)C(=O)c1sc3ccc(F)cc3c1-2 | CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1 | q4.hepatic_metabolism.half_life.minute | Fh | 7cf66eb2ef52c7f69c17f295c65a4f9469a934a7fc757360a354db5cdace28cb | 5f652bcd5e2001a373315b254e9357320b12511a7f29a5a74cfa18bdcbaa2d66 | 4d469021333aa64d99843120895c37163ef00c691db1cbad318de8e3ed3a006a | e78b8190ddf01bfb2f6f415931557ce6f610859ab5f9af481207a2fadb075d5e | e78b8190ddf01bfb2f6f415931557ce6f610859ab5f9af481207a2fadb075d5e | {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
} | {
"target_distribution": {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
},
"target_z": 2.6457672639190006
} | 0.260412 | 2.645767 | 0.9 | 0.1 | train-list-000000002 | 2 | 4f4fa54c31aadf02ab00b8986f47605f14d6c245a13bed380d21ad7618fc00c1 | 2 | 435 | 464 | 1 | 208 |
You are assessing assay-value transfer for Fh.
Retrieval record (known measurement)
- <SMILES>COCCc1ccc(OCC(O)CNCCOc2ccccc2OC)cc1</SMILES>
- known value: 15.4 minute
- endpoint: q4.hepatic_metabolism.half_life.minute
- species or population: dog
- report or statistic type: not specified
- dose: not specified
- study o... | (A) | train | 4f4fa54c31aadf02ab00b8986f47605f14d6c245a13bed380d21ad7618fc00c1 | 1b278b913039e5c01bd743d65bef5edfc5de011ef0a985d243530356b11f44df | COc1ccc2c(c1)C(=O)c1sc3ccc(F)cc3c1-2 | COCCc1ccc(OCC(O)CNCCOc2ccccc2OC)cc1 | q4.hepatic_metabolism.half_life.minute | Fh | 3241a12a7b435b47505a98e46a96ccbc2e19dcf5c335e11ae1b49a192b53b7e0 | 5f652bcd5e2001a373315b254e9357320b12511a7f29a5a74cfa18bdcbaa2d66 | f2735677e5e8d795162aff0c6976f0aa6c8274394c4c0a1be35f1e5371dbdd35 | e78b8190ddf01bfb2f6f415931557ce6f610859ab5f9af481207a2fadb075d5e | e78b8190ddf01bfb2f6f415931557ce6f610859ab5f9af481207a2fadb075d5e | {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
} | {
"target_distribution": {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
},
"target_z": 5.1041981796650315
} | 0.037789 | 5.104198 | 0.9 | 0.1 | train-list-000000002 | 2 | 4f4fa54c31aadf02ab00b8986f47605f14d6c245a13bed380d21ad7618fc00c1 | 3 | 388 | 464 | 1 | 208 |
You are assessing assay-value transfer for oral_bioavailability.
Retrieval record (known measurement)
- <SMILES>CCN1CCN(c2nc(C)nc3sc(-c4ccccc4)cc23)CC1</SMILES>
- known value: 91 percent
- endpoint: oral_bioavailability.absolute.percent
- species or population: rat
- report or statistic type: absolute
- dose: not spec... | (B) | train | d9580e8d59270bd5c5382e6fdab92b5c38a5fcaebc8b4fda1ba1ed3b4f6e53c3 | a7bbbf98a96c3413f2a21f86efa8de0f6ee1c02f1bea2b378e3b3f9d4705f6c3 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.O=C(O)c1cccnc1 | CCN1CCN(c2nc(C)nc3sc(-c4ccccc4)cc23)CC1 | oral_bioavailability.absolute.percent | oral_bioavailability | 595441d394573dd609b39a7f9c6146130a7f8aae0e05ebbbacdf5488222422bc | deaf3a7747836bf21e24de8f88a5fabe01ffb46cc6ef58d166df742f8ea881f0 | d48c403b448ed65ba0004ac6a4385545db7fee302be51f714ba4542988ab6f60 | 2068cd431e76155d0c7f61a9eb45a2ba64eaa8d77c7a19c966a70a294079dceb | 2068cd431e76155d0c7f61a9eb45a2ba64eaa8d77c7a19c966a70a294079dceb | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -14.194070769591978
} | 84.6 | -14.194071 | 0.1 | 0.9 | train-list-000000003 | 3 | d9580e8d59270bd5c5382e6fdab92b5c38a5fcaebc8b4fda1ba1ed3b4f6e53c3 | 0 | 414 | 405 | 1 | 149 |
You are assessing assay-value transfer for oral_bioavailability.
Retrieval record (known measurement)
- <SMILES>COC(=O)C(CCC(=O)N(C)CCCc1nc2ccccc2[nH]1)(c1ccc(Br)cc1)C(C)C</SMILES>
- known value: 60.29 percent
- endpoint: oral_bioavailability.absolute.percent
- species or population: SD male rats
- report or statistic... | (B) | train | d9580e8d59270bd5c5382e6fdab92b5c38a5fcaebc8b4fda1ba1ed3b4f6e53c3 | 08824d8ff2913f53f1ce7368f7295cd255e57fff4c9bdc46e1b83bf69bf20a7b | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.O=C(O)c1cccnc1 | COC(=O)C(CCC(=O)N(C)CCCc1nc2ccccc2[nH]1)(c1ccc(Br)cc1)C(C)C | oral_bioavailability.absolute.percent | oral_bioavailability | 402e935a00c5e9bbd6552e4b83295883623c90550a7c156b674a65a52c911e6f | deaf3a7747836bf21e24de8f88a5fabe01ffb46cc6ef58d166df742f8ea881f0 | 654c6455a3fc89d1f69810de72300fbebf2f9473ddb2af6394728a3d64de1098 | 2068cd431e76155d0c7f61a9eb45a2ba64eaa8d77c7a19c966a70a294079dceb | 2068cd431e76155d0c7f61a9eb45a2ba64eaa8d77c7a19c966a70a294079dceb | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -7.446394092592447
} | 53.89 | -7.446394 | 0.1 | 0.9 | train-list-000000003 | 3 | d9580e8d59270bd5c5382e6fdab92b5c38a5fcaebc8b4fda1ba1ed3b4f6e53c3 | 1 | 408 | 405 | 1 | 149 |
You are assessing assay-value transfer for oral_bioavailability.
Retrieval record (known measurement)
- <SMILES>CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]c(Br)c(c34)C[C@H]2N(C)C1</SMILES>
- known value: 40 percent
- endpoint: oral_bioavailability.absolute.percent
- species or population: beagle dog
- report or statistic type:... | (B) | train | d9580e8d59270bd5c5382e6fdab92b5c38a5fcaebc8b4fda1ba1ed3b4f6e53c3 | 55d16bb4f3492521ce1a8d3e00ae713dce29c70124e61424b05d052672ac6cde | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.O=C(O)c1cccnc1 | CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]c(Br)c(c34)C[C@H]2N(C)C1 | oral_bioavailability.absolute.percent | oral_bioavailability | 0b16aaf62752dff17040a6036d822468d92c41dd0c57838485d131c92ae5bc40 | deaf3a7747836bf21e24de8f88a5fabe01ffb46cc6ef58d166df742f8ea881f0 | 30007003f3feb89fde22ac7ed473276ed64058706f4fe93aab5f0b08ab8fcfe6 | 2068cd431e76155d0c7f61a9eb45a2ba64eaa8d77c7a19c966a70a294079dceb | 2068cd431e76155d0c7f61a9eb45a2ba64eaa8d77c7a19c966a70a294079dceb | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -2.988225425177259
} | 33.6 | -2.988225 | 0.1 | 0.9 | train-list-000000003 | 3 | d9580e8d59270bd5c5382e6fdab92b5c38a5fcaebc8b4fda1ba1ed3b4f6e53c3 | 2 | 408 | 405 | 1 | 149 |
You are assessing assay-value transfer for oral_bioavailability.
Retrieval record (known measurement)
- <SMILES>CC(=N)N1CCC(Oc2ccc(N(Cc3ccc4ccc(C(=N)N)cc4c3)S(=O)(=O)CC(=O)O)cc2)CC1.CS(=O)(=O)O</SMILES>
- known value: 4.5 percent
- endpoint: oral_bioavailability.absolute.percent
- species or population: rats
- report ... | (A) | train | d9580e8d59270bd5c5382e6fdab92b5c38a5fcaebc8b4fda1ba1ed3b4f6e53c3 | 70bbad63eb018344ea4004b576cdccc8c8747638a1e449cb25a5ae8f0e90ced5 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.O=C(O)c1cccnc1 | CC(=N)N1CCC(Oc2ccc(N(Cc3ccc4ccc(C(=N)N)cc4c3)S(=O)(=O)CC(=O)O)cc2)CC1.CS(=O)(=O)O | oral_bioavailability.absolute.percent | oral_bioavailability | 0ea664a23f3257572f4f1d33c50fe70590bc02fb63dc5b018c002f26be418bcc | deaf3a7747836bf21e24de8f88a5fabe01ffb46cc6ef58d166df742f8ea881f0 | 081b357fe760068eb278e248fc9aa9ec8fa665679dbbecfde0c4cc48a03af24c | 2068cd431e76155d0c7f61a9eb45a2ba64eaa8d77c7a19c966a70a294079dceb | 2068cd431e76155d0c7f61a9eb45a2ba64eaa8d77c7a19c966a70a294079dceb | {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
} | {
"target_distribution": {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
},
"target_z": 3.9769764849785574
} | 1.9 | 3.976976 | 0.9 | 0.1 | train-list-000000003 | 3 | d9580e8d59270bd5c5382e6fdab92b5c38a5fcaebc8b4fda1ba1ed3b4f6e53c3 | 3 | 438 | 405 | 1 | 149 |
You are assessing assay-value transfer for oral_exposure.
Retrieval record (known measurement)
- <SMILES>Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21</SMILES>
- known value: 25657 ng_h_ml
- endpoint: q1.oral_exposure.auc.ng_h_ml.zero_to_last
- species or population: human
- report or statistic type: ge... | (B) | train | 1ddf51b9fe218bbd347f192e374c11aaaac40aa7e12d0276523ffa0eae858f16 | 2d5dd0754816af4a24b30b7e30fe9d276fea06fde32298b1486a70e4b07ece19 | Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 | Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21 | q1.oral_exposure.auc.ng_h_ml.zero_to_last | oral_exposure | 71e9c8e7c6c5271dc89fa0b44bf10da0a38addbc28c32eff9744075ee67857be | 734abe5e31c5237081d0dd40fc27f7c6e909b2ce33ebfeea17876adca25edc6a | e318518d62997d47840126abbbb7ecaa9e9c7bb0be8e191cd99400f989604487 | 18a03e6744723a60811965cf316b866b7d9473226a890261740f81479ba22661 | 18a03e6744723a60811965cf316b866b7d9473226a890261740f81479ba22661 | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -21.037527982825104
} | 2.405057 | -21.037528 | 0.1 | 0.9 | train-list-000000004 | 4 | 1ddf51b9fe218bbd347f192e374c11aaaac40aa7e12d0276523ffa0eae858f16 | 0 | 447 | 230 | 0 | 230 |
You are assessing assay-value transfer for oral_exposure.
Retrieval record (known measurement)
- <SMILES>O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1</SMILES>
- known value: 2490 ng_h_ml
- endpoint: q1.oral_exposure.auc.ng_h_ml.zero_to_last
- species or population: human
- report or statistic... | (B) | train | 1ddf51b9fe218bbd347f192e374c11aaaac40aa7e12d0276523ffa0eae858f16 | 700a0116c9fe259242b853e01a2ad83817e9807cc6de9610c22ab1f783af383c | Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 | O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 | q1.oral_exposure.auc.ng_h_ml.zero_to_last | oral_exposure | 22e7899f0cd28bea5beda40c5a93d7e35edbb8c922cb0c000de0a178d2bdba89 | 734abe5e31c5237081d0dd40fc27f7c6e909b2ce33ebfeea17876adca25edc6a | 170a0b96402fb1a3c58d4a2f55052219aafa06760fc0fdebbc4363f41804f06a | 18a03e6744723a60811965cf316b866b7d9473226a890261740f81479ba22661 | 18a03e6744723a60811965cf316b866b7d9473226a890261740f81479ba22661 | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -9.850902914586772
} | 1.39205 | -9.850903 | 0.1 | 0.9 | train-list-000000004 | 4 | 1ddf51b9fe218bbd347f192e374c11aaaac40aa7e12d0276523ffa0eae858f16 | 1 | 449 | 230 | 0 | 230 |
You are assessing assay-value transfer for oral_exposure.
Retrieval record (known measurement)
- <SMILES>CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21</SMILES>
- known value: 44 ng_h_ml
- endpoint: q1.oral_exposure.auc.ng_h_ml.zero_to_last
- species or population: not specifi... | (A) | train | 1ddf51b9fe218bbd347f192e374c11aaaac40aa7e12d0276523ffa0eae858f16 | 4c639cf900e602d2b8b2b15d50bb4ca58980daba8272569b04610400cce46d3c | Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 | CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 | q1.oral_exposure.auc.ng_h_ml.zero_to_last | oral_exposure | 903512521acad14cdb8cef75c64062732aa787db3ca4dfac705c7bbcb35a2e97 | 734abe5e31c5237081d0dd40fc27f7c6e909b2ce33ebfeea17876adca25edc6a | 6f39522d8358b6869b6c2af4156365e5b2d50b768b9b4ecf0a6285a9f344797d | 18a03e6744723a60811965cf316b866b7d9473226a890261740f81479ba22661 | 18a03e6744723a60811965cf316b866b7d9473226a890261740f81479ba22661 | {
"transfer": 0.8232212281557209,
"nontransfer": 0.17677877184427915
} | {
"target_distribution": {
"transfer": 0.8232212281557209,
"nontransfer": 0.17677877184427915
},
"target_z": 1.5383258973078917
} | 0.360697 | 1.538326 | 0.823221 | 0.176779 | train-list-000000004 | 4 | 1ddf51b9fe218bbd347f192e374c11aaaac40aa7e12d0276523ffa0eae858f16 | 2 | 427 | 230 | 0 | 230 |
You are assessing assay-value transfer for oral_exposure.
Retrieval record (known measurement)
- <SMILES>C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO</SMILES>
- known value: 122.1 ng_h_ml
- endpoint: q1.oral_exposure.auc.ng_h_ml.zero_to_last
- species or population: not specified
- report ... | (A) | train | 1ddf51b9fe218bbd347f192e374c11aaaac40aa7e12d0276523ffa0eae858f16 | 7ff9302380bb097dd0cde9350af892f5ebe59d3a4ee24e27b16c55f82ef27268 | Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 | C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO | q1.oral_exposure.auc.ng_h_ml.zero_to_last | oral_exposure | d9bc4e4ca87a51a3e5886332e69988d480718388b3b622dd3b33c5b4c80ff728 | 734abe5e31c5237081d0dd40fc27f7c6e909b2ce33ebfeea17876adca25edc6a | 44bf4d379245ec3d49ce06d402b486b4f3d1a187b2b82b96211d190e62cdce0b | 18a03e6744723a60811965cf316b866b7d9473226a890261740f81479ba22661 | 18a03e6744723a60811965cf316b866b7d9473226a890261740f81479ba22661 | {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
} | {
"target_distribution": {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
},
"target_z": 4.609717628905013
} | 0.082566 | 4.609718 | 0.9 | 0.1 | train-list-000000004 | 4 | 1ddf51b9fe218bbd347f192e374c11aaaac40aa7e12d0276523ffa0eae858f16 | 3 | 451 | 230 | 0 | 230 |
You are assessing assay-value transfer for Fa.
Retrieval record (known measurement)
- <SMILES>CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1</SMILES>
- known value: 8.7 1e-4_cm_per_second
- endpoint: q2.intestinal_permeability.peff.1e-4_cm_per_second
- species or population: human
- report or statistic type: not specified
- dose: ... | (B) | train | 2abdf1286cf7ef1398ab040c4add0e2bdccfb8467a3977c42ed35a31c170f765 | 3c6cdfd647680f83cd1b1a3b692b1baeecd4bc3fb0bf00ab1076a5808e088071 | O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1 | q2.intestinal_permeability.peff.1e-4_cm_per_second | Fa | 20df9585b0cd911d156aa1f683fe6873e3fd3ee3cbdb8c9ebcff265e99755069 | f4a8feefbc943e5c0c50f52b6534dffce0232a16baa1205a154d845c47457d53 | 7e4426f4f35ff7a3f65118fe7770cf7938518491ce8ec52a5eec08b319c10387 | 8960778a88ffd3dd35a32457f98c9544fdd1724e8f1222bc6852039cbfc1a949 | 8960778a88ffd3dd35a32457f98c9544fdd1724e8f1222bc6852039cbfc1a949 | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -7.549481019217367
} | 1.183644 | -7.549481 | 0.1 | 0.9 | train-list-000000005 | 5 | 2abdf1286cf7ef1398ab040c4add0e2bdccfb8467a3977c42ed35a31c170f765 | 0 | 399 | 436 | 1 | 180 |
You are assessing assay-value transfer for Fa.
Retrieval record (known measurement)
- <SMILES>Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12</SMILES>
- known value: 4.09 1e-4_cm_per_second
- endpoint: q2.intestinal_permeability.peff.1e-4_cm_per_second
- species or population: not specified
- report or statistic type: no... | (B) | train | 2abdf1286cf7ef1398ab040c4add0e2bdccfb8467a3977c42ed35a31c170f765 | 0506c08e914b344732760f71d13ce8d398cb5e2d7cac086cd420cd682dbadf71 | O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12 | q2.intestinal_permeability.peff.1e-4_cm_per_second | Fa | e550aa06ce9dfa9e0d29eb0be78ead699a9e03f900b08856fd62aeda22902586 | f4a8feefbc943e5c0c50f52b6534dffce0232a16baa1205a154d845c47457d53 | 4e6f7009eca91e1796919503cb56f11b973c960d117471e94f120bf5bfe14a9d | 8960778a88ffd3dd35a32457f98c9544fdd1724e8f1222bc6852039cbfc1a949 | 8960778a88ffd3dd35a32457f98c9544fdd1724e8f1222bc6852039cbfc1a949 | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -3.9296323477825994
} | 0.855848 | -3.929632 | 0.1 | 0.9 | train-list-000000005 | 5 | 2abdf1286cf7ef1398ab040c4add0e2bdccfb8467a3977c42ed35a31c170f765 | 1 | 416 | 436 | 1 | 180 |
You are assessing assay-value transfer for Fa.
Retrieval record (known measurement)
- <SMILES>CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1</SMILES>
- known value: 0.207 1e-4_cm_per_second
- endpoint: q2.intestinal_permeability.peff.1e-4_cm_per_second
- species or population: rat
- report or statistic type: not specified
- dose:... | (A) | train | 2abdf1286cf7ef1398ab040c4add0e2bdccfb8467a3977c42ed35a31c170f765 | 6de45e5f14ce912cf5595648eb351155e5567dcf825a929ea1e05cf17aa024e9 | O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1 | q2.intestinal_permeability.peff.1e-4_cm_per_second | Fa | 39145b4b3f470ce579304f5244fcf47fda77ffdcb2056e091e4b4a92d8b82674 | f4a8feefbc943e5c0c50f52b6534dffce0232a16baa1205a154d845c47457d53 | 3029dbc70c9cc91be6be04882dd509fef067fc56daf7107167deb18700f0ed5f | 8960778a88ffd3dd35a32457f98c9544fdd1724e8f1222bc6852039cbfc1a949 | 8960778a88ffd3dd35a32457f98c9544fdd1724e8f1222bc6852039cbfc1a949 | {
"transfer": 0.6600762738350713,
"nontransfer": 0.3399237261649287
} | {
"target_distribution": {
"transfer": 0.6600762738350713,
"nontransfer": 0.3399237261649287
},
"target_z": 0.6636341371256054
} | 0.439905 | 0.663634 | 0.660076 | 0.339924 | train-list-000000005 | 5 | 2abdf1286cf7ef1398ab040c4add0e2bdccfb8467a3977c42ed35a31c170f765 | 2 | 407 | 436 | 1 | 180 |
You are assessing assay-value transfer for Fa.
Retrieval record (known measurement)
- <SMILES>CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21</SMILES>
- known value: 0.6 1e-4_cm_per_second
- endpoint: q2.intestinal_permeability.peff.1e-4_cm_per_second
- species or population: rat
- report or statistic ... | (A) | train | 2abdf1286cf7ef1398ab040c4add0e2bdccfb8467a3977c42ed35a31c170f765 | 8c2e9c65ffd700d5fd7b393839299e02e5200f6d4a91eb59da6da213d26ab5d2 | O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 | q2.intestinal_permeability.peff.1e-4_cm_per_second | Fa | 77be700fd5a4ce0882a439b87463a0c0fa62007eb16b1e45d4ab58296b2bad96 | f4a8feefbc943e5c0c50f52b6534dffce0232a16baa1205a154d845c47457d53 | 2830707ae7b8c29789b35f5006f0c44ec0a9f463d5bd2f2fa7c7f78359fd0910 | 8960778a88ffd3dd35a32457f98c9544fdd1724e8f1222bc6852039cbfc1a949 | 8960778a88ffd3dd35a32457f98c9544fdd1724e8f1222bc6852039cbfc1a949 | {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
} | {
"target_distribution": {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
},
"target_z": 5.275498938733278
} | 0.022276 | 5.275499 | 0.9 | 0.1 | train-list-000000005 | 5 | 2abdf1286cf7ef1398ab040c4add0e2bdccfb8467a3977c42ed35a31c170f765 | 3 | 422 | 436 | 1 | 180 |
You are assessing assay-value transfer for Fg.
Retrieval record (known measurement)
- <SMILES>CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C</SMILES>
- known value: 2.12e+06 cm_per_second
- endpoint: q3.intestinal_permeability.papp.cm_per_second.secretory
- species... | (B) | train | dc3ce9dc0665f90dc3bbbb59288fb53687f09d4fe62ed71e8125351cf3e3aa32 | 3590f7cea3b0812c46eeaa5143f0bbd15b44ecba027052992552135cc54b4075 | OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O | CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C | q3.intestinal_permeability.papp.cm_per_second.secretory | Fg | 22c3bdda7005186070be04ad0a865bc3811ea9dcac54760b99699ae1642ea6df | c120a7a494ccdb1b6b9e51a752592fa7ff2fc815c10142ca887dc611c1c7f8da | 9cdc34dae65a855e94ded758d913ab8612a810ac9b8a2ea4bd416b9ac0777dfd | eb8f0e5419f3c2cc67cd5bdd13735c54af9f2b8bd4753f62c8fc6a34f5c0d638 | eb8f0e5419f3c2cc67cd5bdd13735c54af9f2b8bd4753f62c8fc6a34f5c0d638 | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -117.30106691910673
} | 11.122216 | -117.301067 | 0.1 | 0.9 | train-list-000000006 | 6 | dc3ce9dc0665f90dc3bbbb59288fb53687f09d4fe62ed71e8125351cf3e3aa32 | 0 | 478 | 131 | 0 | 131 |
You are assessing assay-value transfer for Fg.
Retrieval record (known measurement)
- <SMILES>COC(=O)c1ccccc1-c1c2ccc(=[NH2+])cc-2oc2cc(N)ccc12.[Cl-]</SMILES>
- known value: 2.97e-06 cm_per_second
- endpoint: q3.intestinal_permeability.papp.cm_per_second.secretory
- species or population: not specified
- report or sta... | (B) | train | dc3ce9dc0665f90dc3bbbb59288fb53687f09d4fe62ed71e8125351cf3e3aa32 | b003d5f694c2da4658d46751168525a53adf9d4dbeccf060df45214a8dc54120 | OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O | COC(=O)c1ccccc1-c1c2ccc(=[NH2+])cc-2oc2cc(N)ccc12.[Cl-] | q3.intestinal_permeability.papp.cm_per_second.secretory | Fg | 75b4c54d44545ad0796efd416221141c896c37322a278d9299da145329a093c2 | c120a7a494ccdb1b6b9e51a752592fa7ff2fc815c10142ca887dc611c1c7f8da | 8cbc6f7f97cfba5b5a0d1e0c44d68b6259b013eb55fd307c42200c306e04efc4 | eb8f0e5419f3c2cc67cd5bdd13735c54af9f2b8bd4753f62c8fc6a34f5c0d638 | eb8f0e5419f3c2cc67cd5bdd13735c54af9f2b8bd4753f62c8fc6a34f5c0d638 | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -2.5549461259130575
} | 0.731364 | -2.554946 | 0.1 | 0.9 | train-list-000000006 | 6 | dc3ce9dc0665f90dc3bbbb59288fb53687f09d4fe62ed71e8125351cf3e3aa32 | 1 | 478 | 131 | 0 | 131 |
You are assessing assay-value transfer for Fg.
Retrieval record (known measurement)
- <SMILES>O=C1c2ccccc2C(=O)c2c1ccc1nsnc21</SMILES>
- known value: 3.54e-05 cm_per_second
- endpoint: q3.intestinal_permeability.papp.cm_per_second.secretory
- species or population: not specified
- report or statistic type: not specifi... | (A) | train | dc3ce9dc0665f90dc3bbbb59288fb53687f09d4fe62ed71e8125351cf3e3aa32 | f07c537911b186b724874ce295a5e061823ad91100c28193b93ec51253aa9f17 | OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O | O=C1c2ccccc2C(=O)c2c1ccc1nsnc21 | q3.intestinal_permeability.papp.cm_per_second.secretory | Fg | 5f1061c9f7d611929e8230b54c95dc8b3aaa62899120347ccdc0b04bb7a3a4c0 | c120a7a494ccdb1b6b9e51a752592fa7ff2fc815c10142ca887dc611c1c7f8da | 2b0d9492a616e39aad1f198c9dd96851370cafd8d1189ecfba54fa24fc329298 | eb8f0e5419f3c2cc67cd5bdd13735c54af9f2b8bd4753f62c8fc6a34f5c0d638 | eb8f0e5419f3c2cc67cd5bdd13735c54af9f2b8bd4753f62c8fc6a34f5c0d638 | {
"transfer": 0.8472189130382455,
"nontransfer": 0.15278108696175452
} | {
"target_distribution": {
"transfer": 0.8472189130382455,
"nontransfer": 0.15278108696175452
},
"target_z": 1.7129530255665164
} | 0.344883 | 1.712953 | 0.847219 | 0.152781 | train-list-000000006 | 6 | dc3ce9dc0665f90dc3bbbb59288fb53687f09d4fe62ed71e8125351cf3e3aa32 | 2 | 450 | 131 | 0 | 131 |
You are assessing assay-value transfer for Fg.
Retrieval record (known measurement)
- <SMILES>CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1O</SMILES>
- known value: 1.94e-05 cm_per_second
- endpoint: q3.intestinal_permeability.papp.cm_per_second.secretory
- species or population: not specified
- report or statistic type: not spec... | (A) | train | dc3ce9dc0665f90dc3bbbb59288fb53687f09d4fe62ed71e8125351cf3e3aa32 | 453ea4828a8c5d70d6fbf6a6ad0cdc12f09e7812fc47815213710fff15f396e0 | OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O | CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1O | q3.intestinal_permeability.papp.cm_per_second.secretory | Fg | d9129e5a7c38c7beacdeaa12b848b98747d28b5efbaac3195fd5f4b5c1187fd2 | c120a7a494ccdb1b6b9e51a752592fa7ff2fc815c10142ca887dc611c1c7f8da | c0eba1691111d47f59d16feacc8c17523009d934332d7ac18a445123d405a589 | eb8f0e5419f3c2cc67cd5bdd13735c54af9f2b8bd4753f62c8fc6a34f5c0d638 | eb8f0e5419f3c2cc67cd5bdd13735c54af9f2b8bd4753f62c8fc6a34f5c0d638 | {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
} | {
"target_distribution": {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
},
"target_z": 4.597399994714028
} | 0.083682 | 4.5974 | 0.9 | 0.1 | train-list-000000006 | 6 | dc3ce9dc0665f90dc3bbbb59288fb53687f09d4fe62ed71e8125351cf3e3aa32 | 3 | 441 | 131 | 0 | 131 |
You are assessing assay-value transfer for Fh.
Retrieval record (known measurement)
- <SMILES>CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O</SMILES>
- known value: 0.07 ul_mg_protein_min
- endpoint: q4.hepatic_clearance.intrinsic_clearance.ul_mg_protein_min
- species or population: human
- report or statistic type: not sp... | (B) | train | 5a183109b8b44cc7b0001057740f3cb1df766344402fd5ebeb992441e6fe1ae2 | 15df899143ba982d2cf2601086b84d282af01e01309df0ce93f8b87c5cfea110 | Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2O | CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O | q4.hepatic_clearance.intrinsic_clearance.ul_mg_protein_min | Fh | d9455abf41121be799bb108676cfceb61c951a9eb8042b4e34afc1b8910f3b25 | 96e7b89d03f7df7fefb95b575c2d65cdbcb572392769af22e15df38c402f104e | dac4ab403eb6299c82b3bc2eccf275d3202e8c259fff669f2a312a5d594e6659 | e78b8190ddf01bfb2f6f415931557ce6f610859ab5f9af481207a2fadb075d5e | e78b8190ddf01bfb2f6f415931557ce6f610859ab5f9af481207a2fadb075d5e | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -21.979532132058264
} | 2.49036 | -21.979532 | 0.1 | 0.9 | train-list-000000007 | 7 | 5a183109b8b44cc7b0001057740f3cb1df766344402fd5ebeb992441e6fe1ae2 | 0 | 434 | 0 | 0 | 0 |
You are assessing assay-value transfer for Fh.
Retrieval record (known measurement)
- <SMILES>CCCCOC(=O)N(C)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2</SMILES>
- known value: 244.3 ul_mg_protein_min
- endpoint: q4.hepatic_clearance.intrinsic_clearance.ul_mg_protein_min
- species or population: human
- report or statistic type: no... | (B) | train | 5a183109b8b44cc7b0001057740f3cb1df766344402fd5ebeb992441e6fe1ae2 | 2e5cc19edebaa3f6e962837a27c42c6ad7d5bba0c2a5b8d6adb5cc257dcf554b | Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2O | CCCCOC(=O)N(C)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2 | q4.hepatic_clearance.intrinsic_clearance.ul_mg_protein_min | Fh | 81186a9bd263784bdec45bb3eee38d64773ebf9733b8a1d3889f25e59739b142 | 96e7b89d03f7df7fefb95b575c2d65cdbcb572392769af22e15df38c402f104e | 67c1d452976ed1e1de229dd5d961ce0ea1aa79225ddaf6cf7ea6e56a2efb9f6f | e78b8190ddf01bfb2f6f415931557ce6f610859ab5f9af481207a2fadb075d5e | e78b8190ddf01bfb2f6f415931557ce6f610859ab5f9af481207a2fadb075d5e | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -6.100873970537783
} | 1.052466 | -6.100874 | 0.1 | 0.9 | train-list-000000007 | 7 | 5a183109b8b44cc7b0001057740f3cb1df766344402fd5ebeb992441e6fe1ae2 | 1 | 454 | 0 | 0 | 0 |
You are assessing assay-value transfer for Fh.
Retrieval record (known measurement)
- <SMILES>CNC(=O)Oc1cccc2c1OC(C)(C)C2</SMILES>
- known value: 99.95 ul_mg_protein_min
- endpoint: q4.hepatic_clearance.intrinsic_clearance.ul_mg_protein_min
- species or population: human
- report or statistic type: not specified
- dos... | (B) | train | 5a183109b8b44cc7b0001057740f3cb1df766344402fd5ebeb992441e6fe1ae2 | f1e25004842e3a66d786ef83a4849998e8e9208073c2efd09a77abf1cdf348d2 | Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2O | CNC(=O)Oc1cccc2c1OC(C)(C)C2 | q4.hepatic_clearance.intrinsic_clearance.ul_mg_protein_min | Fh | c1cec831d47cd872d7c33585f5fd13de8c3755b6c377891e94fd36ed2fdad816 | 96e7b89d03f7df7fefb95b575c2d65cdbcb572392769af22e15df38c402f104e | 6996630f778a1bfcc26a898ce8324c27f555306d5bf8b5c3dd01eef1d7e1ca7b | e78b8190ddf01bfb2f6f415931557ce6f610859ab5f9af481207a2fadb075d5e | e78b8190ddf01bfb2f6f415931557ce6f610859ab5f9af481207a2fadb075d5e | {
"transfer": 0.14007841028748166,
"nontransfer": 0.8599215897125183
} | {
"target_distribution": {
"transfer": 0.14007841028748166,
"nontransfer": 0.8599215897125183
},
"target_z": -1.8146388710292967
} | 0.664325 | -1.814639 | 0.140078 | 0.859922 | train-list-000000007 | 7 | 5a183109b8b44cc7b0001057740f3cb1df766344402fd5ebeb992441e6fe1ae2 | 2 | 424 | 0 | 0 | 0 |
You are assessing assay-value transfer for Fh.
Retrieval record (known measurement)
- <SMILES>COc1ccc(N2CCc3c(NCCO)nc4c(OC(F)(F)F)cccc4c32)c(C)c1</SMILES>
- known value: 25.4 ul_mg_protein_min
- endpoint: q4.hepatic_clearance.intrinsic_clearance.ul_mg_protein_min
- species or population: human
- report or statistic ty... | (A) | train | 5a183109b8b44cc7b0001057740f3cb1df766344402fd5ebeb992441e6fe1ae2 | 6ebfb71bfc9ce758d6a2c58e39467beb2f695d5f64944ef9f138f5eadf959496 | Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2O | COc1ccc(N2CCc3c(NCCO)nc4c(OC(F)(F)F)cccc4c32)c(C)c1 | q4.hepatic_clearance.intrinsic_clearance.ul_mg_protein_min | Fh | da7968792a6da22a6b75bc4f9a20fa35a6bc428251fc893b8ab624f29a59fc79 | 96e7b89d03f7df7fefb95b575c2d65cdbcb572392769af22e15df38c402f104e | f5cba0b9d229bbc1e61c93048d1b26f6f4e06eb8e13e058aa013d957b0e47971 | e78b8190ddf01bfb2f6f415931557ce6f610859ab5f9af481207a2fadb075d5e | e78b8190ddf01bfb2f6f415931557ce6f610859ab5f9af481207a2fadb075d5e | {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
} | {
"target_distribution": {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
},
"target_z": 4.755380309661831
} | 0.069376 | 4.75538 | 0.9 | 0.1 | train-list-000000007 | 7 | 5a183109b8b44cc7b0001057740f3cb1df766344402fd5ebeb992441e6fe1ae2 | 3 | 446 | 0 | 0 | 0 |
You are assessing assay-value transfer for oral_bioavailability.
Retrieval record (known measurement)
- <SMILES>O=C(O)c1cc2sccc2[nH]1</SMILES>
- known value: 100 percent
- endpoint: oral_bioavailability.absolute.percent
- species or population: rat
- report or statistic type: absolute
- dose: 10 mg/kg
- study or assay... | (B) | train | b0e4ef4c57722dbe9525b3d5131dd4ba87ed58893a11b88aa444d3e1daf44885 | 06f510c5dbb77d6493b3982e513991ed4e1d04c9632f6cfa2d42ce888f2b5dd6 | Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)cs1 | O=C(O)c1cc2sccc2[nH]1 | oral_bioavailability.absolute.percent | oral_bioavailability | d0d79e0d09b04a6db642755d2100d502c826479581d5c6cc4670f0229588fba7 | e68ab6e1d49a9f46b3bd1f9f53f662fe04914a4ba2c6d43c4515bcf37ce89094 | 7816784be7c3e7914443f0fab4867158cebd67e7c411cbb6d70dd8a3962db3ab | 2068cd431e76155d0c7f61a9eb45a2ba64eaa8d77c7a19c966a70a294079dceb | 2068cd431e76155d0c7f61a9eb45a2ba64eaa8d77c7a19c966a70a294079dceb | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -12.084735175349207
} | 75 | -12.084735 | 0.1 | 0.9 | train-list-000000008 | 8 | b0e4ef4c57722dbe9525b3d5131dd4ba87ed58893a11b88aa444d3e1daf44885 | 0 | 397 | 426 | 1 | 170 |
You are assessing assay-value transfer for oral_bioavailability.
Retrieval record (known measurement)
- <SMILES>CCCCc1ccc(C(=O)O)nc1</SMILES>
- known value: 60 percent
- endpoint: oral_bioavailability.absolute.percent
- species or population: rats
- report or statistic type: absolute
- dose: 25 mg/kg
- study or assay ... | (B) | train | b0e4ef4c57722dbe9525b3d5131dd4ba87ed58893a11b88aa444d3e1daf44885 | e86b01eec6e6d7dc67ae464ecc28bef30c1d4d1d567d74dedc1adde4b68530db | Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)cs1 | CCCCc1ccc(C(=O)O)nc1 | oral_bioavailability.absolute.percent | oral_bioavailability | f00d56e1ee5fac431a3b0252c6f46c54b1f6cedd83d91da38c58fffb5c11ef7c | e68ab6e1d49a9f46b3bd1f9f53f662fe04914a4ba2c6d43c4515bcf37ce89094 | 860b276b36391079bd7ece54b84503c1234dbb99442dde6b8e4d7d2b71540c7b | 2068cd431e76155d0c7f61a9eb45a2ba64eaa8d77c7a19c966a70a294079dceb | 2068cd431e76155d0c7f61a9eb45a2ba64eaa8d77c7a19c966a70a294079dceb | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -3.295836866004329
} | 35 | -3.295837 | 0.1 | 0.9 | train-list-000000008 | 8 | b0e4ef4c57722dbe9525b3d5131dd4ba87ed58893a11b88aa444d3e1daf44885 | 1 | 408 | 426 | 1 | 170 |
You are assessing assay-value transfer for oral_bioavailability.
Retrieval record (known measurement)
- <SMILES>O=C(NO)c1ccc(-c2ccc(CNCc3ccccc3)cn2)s1</SMILES>
- known value: 36 percent
- endpoint: oral_bioavailability.absolute.percent
- species or population: mouse
- report or statistic type: absolute
- dose: 5 mg/kg... | (A) | train | b0e4ef4c57722dbe9525b3d5131dd4ba87ed58893a11b88aa444d3e1daf44885 | b4d79146aa49d74d1f0089d5d8b32d27b76c5243a18d2acaf264cbac71142507 | Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)cs1 | O=C(NO)c1ccc(-c2ccc(CNCc3ccccc3)cn2)s1 | oral_bioavailability.absolute.percent | oral_bioavailability | a2d49d084fa7a530e1ab2081ba5e2568c2b8acf8e4978242df937e4865c9e2d3 | e68ab6e1d49a9f46b3bd1f9f53f662fe04914a4ba2c6d43c4515bcf37ce89094 | ffb7510b759194ee5256543e1a700e9923aa30d4ef1a422070abb0af5c2a4200 | 2068cd431e76155d0c7f61a9eb45a2ba64eaa8d77c7a19c966a70a294079dceb | 2068cd431e76155d0c7f61a9eb45a2ba64eaa8d77c7a19c966a70a294079dceb | {
"transfer": 0.8784146346456503,
"nontransfer": 0.12158536535434972
} | {
"target_distribution": {
"transfer": 0.8784146346456503,
"nontransfer": 0.12158536535434972
},
"target_z": 1.9775021196025975
} | 11 | 1.977502 | 0.878415 | 0.121585 | train-list-000000008 | 8 | b0e4ef4c57722dbe9525b3d5131dd4ba87ed58893a11b88aa444d3e1daf44885 | 2 | 408 | 426 | 1 | 170 |
You are assessing assay-value transfer for oral_bioavailability.
Retrieval record (known measurement)
- <SMILES>c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34</SMILES>
- known value: 24.15 percent
- endpoint: oral_bioavailability.absolute.percent
- species or population: rats
- report or statistic type: absolute
- dose: 20 mg/kg
- ... | (A) | train | b0e4ef4c57722dbe9525b3d5131dd4ba87ed58893a11b88aa444d3e1daf44885 | 969aa89cf5af39230b62ebac3344bd4bd734a24ea29216426931e735cb237476 | Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)cs1 | c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34 | oral_bioavailability.absolute.percent | oral_bioavailability | d51322426e193ba424190b3984447051562ac473acf27ba73cfe25051617b86e | e68ab6e1d49a9f46b3bd1f9f53f662fe04914a4ba2c6d43c4515bcf37ce89094 | 1d46ac9a0faaf2be5d2f0016a4349b65dcc3c78121a507a7a2f242dc52b8e498 | 2068cd431e76155d0c7f61a9eb45a2ba64eaa8d77c7a19c966a70a294079dceb | 2068cd431e76155d0c7f61a9eb45a2ba64eaa8d77c7a19c966a70a294079dceb | {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
} | {
"target_distribution": {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
},
"target_z": 4.20768506559886
} | 0.85 | 4.207685 | 0.9 | 0.1 | train-list-000000008 | 8 | b0e4ef4c57722dbe9525b3d5131dd4ba87ed58893a11b88aa444d3e1daf44885 | 3 | 438 | 426 | 1 | 170 |
You are assessing assay-value transfer for oral_exposure.
Retrieval record (known measurement)
- <SMILES>COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC</SMILES>
- known value: 0.34 ng_ml_per_mg
- endpoint: q1.oral_exposure.dose_normalized.ng_ml_per_mg
- species or population: human
- report or statistic type:... | (B) | train | 7b53c74083acd38798daba8a80209e237c86e1bb33c4c8607b11f5611c8a0c80 | 6eee1912ea0ea1b2cd7d91b5f18e94f9dd3b6ca8ecb7b23e788abd2593074bf9 | C[C@@H]1C[C@@H]2C(=C3CCC(=O)C=C31)[C@@H](c1ccc(N(C)C)cc1)C[C@@]1(C)[C@H]2CC[C@@]12CCCO2 | COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC | q1.oral_exposure.dose_normalized.ng_ml_per_mg | oral_exposure | e198cca1d22480f2115fb74bf67033f37e0084768a5382799344392aa0a5e65d | dec2f9d214d4eee0b8cb2ea320057706f0e01f90c0e1a1ebba8a55998a7bee84 | 7f690060f8a8047f27d53a5499edc916e7db8f72e80b2aa25727ff75723a41cf | 18a03e6744723a60811965cf316b866b7d9473226a890261740f81479ba22661 | 18a03e6744723a60811965cf316b866b7d9473226a890261740f81479ba22661 | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -19.77456979488987
} | 2.290689 | -19.77457 | 0.1 | 0.9 | train-list-000000009 | 9 | 7b53c74083acd38798daba8a80209e237c86e1bb33c4c8607b11f5611c8a0c80 | 0 | 467 | 48 | 0 | 48 |
You are assessing assay-value transfer for oral_exposure.
Retrieval record (known measurement)
- <SMILES>C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1</SMILES>
- known value: 8.2 ng_ml_per_mg
- endpoint: q1.oral_exposure.dose_normalized.ng_ml_per_mg
- species or population: huma... | (B) | train | 7b53c74083acd38798daba8a80209e237c86e1bb33c4c8607b11f5611c8a0c80 | 5879e4e814ffca47ce259c116c81aa5e69b4811aacac1e9fd3101ec286be57cb | C[C@@H]1C[C@@H]2C(=C3CCC(=O)C=C31)[C@@H](c1ccc(N(C)C)cc1)C[C@@]1(C)[C@H]2CC[C@@]12CCCO2 | C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | q1.oral_exposure.dose_normalized.ng_ml_per_mg | oral_exposure | 6c30de3ebb104d0962f73008d3f1dbd0f15813e5bff7d2f59459b3bb05438434 | dec2f9d214d4eee0b8cb2ea320057706f0e01f90c0e1a1ebba8a55998a7bee84 | 837ff9e11986200f1f7d7b098e216861e4deed23038e0b531333fef2ca73d158 | 18a03e6744723a60811965cf316b866b7d9473226a890261740f81479ba22661 | 18a03e6744723a60811965cf316b866b7d9473226a890261740f81479ba22661 | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -4.509453305704627
} | 0.908354 | -4.509453 | 0.1 | 0.9 | train-list-000000009 | 9 | 7b53c74083acd38798daba8a80209e237c86e1bb33c4c8607b11f5611c8a0c80 | 1 | 479 | 48 | 0 | 48 |
You are assessing assay-value transfer for oral_exposure.
Retrieval record (known measurement)
- <SMILES>CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C1C</SMILES>
- known value:... | (B) | train | 7b53c74083acd38798daba8a80209e237c86e1bb33c4c8607b11f5611c8a0c80 | 8f5b56b3cf789ddad52531e92abc9f63e9a8a3c1b0e2415e27e1422dd13a2985 | C[C@@H]1C[C@@H]2C(=C3CCC(=O)C=C31)[C@@H](c1ccc(N(C)C)cc1)C[C@@]1(C)[C@H]2CC[C@@]12CCCO2 | CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C1C | q1.oral_exposure.dose_normalized.ng_ml_per_mg | oral_exposure | 6c37571888e278b0d363bd09b85577e04d92b524b09a83a330d2d134198ff890 | dec2f9d214d4eee0b8cb2ea320057706f0e01f90c0e1a1ebba8a55998a7bee84 | 16785529f2e8e498bfcfee0f60b18a8a990d0c66cd2601ab059cdf8eacbe741f | 18a03e6744723a60811965cf316b866b7d9473226a890261740f81479ba22661 | 18a03e6744723a60811965cf316b866b7d9473226a890261740f81479ba22661 | {
"transfer": 0.12149071909085424,
"nontransfer": 0.8785092809091457
} | {
"target_distribution": {
"transfer": 0.12149071909085424,
"nontransfer": 0.8785092809091457
},
"target_z": -1.9783885982871428
} | 0.679153 | -1.978389 | 0.121491 | 0.878509 | train-list-000000009 | 9 | 7b53c74083acd38798daba8a80209e237c86e1bb33c4c8607b11f5611c8a0c80 | 2 | 485 | 48 | 0 | 48 |
You are assessing assay-value transfer for oral_exposure.
Retrieval record (known measurement)
- <SMILES>CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C1C</SMILES>
- known value:... | (A) | train | 7b53c74083acd38798daba8a80209e237c86e1bb33c4c8607b11f5611c8a0c80 | e896cecb399f10c5ad920a60053326520c8301452a9236d671e18db3581bad58 | C[C@@H]1C[C@@H]2C(=C3CCC(=O)C=C31)[C@@H](c1ccc(N(C)C)cc1)C[C@@]1(C)[C@H]2CC[C@@]12CCCO2 | CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C1C | q1.oral_exposure.dose_normalized.ng_ml_per_mg | oral_exposure | 0eb78d1dd5fcae0c18e23d3132f9620b44a93a88afe21e797b0a3268543c02f3 | dec2f9d214d4eee0b8cb2ea320057706f0e01f90c0e1a1ebba8a55998a7bee84 | 5b794cdd8fcf5628319a5063109d337b03550a3f0db2b68ccf3711ba7f753054 | 18a03e6744723a60811965cf316b866b7d9473226a890261740f81479ba22661 | 18a03e6744723a60811965cf316b866b7d9473226a890261740f81479ba22661 | {
"transfer": 0.8198554304470237,
"nontransfer": 0.1801445695529763
} | {
"target_distribution": {
"transfer": 0.8198554304470237,
"nontransfer": 0.1801445695529763
},
"target_z": 1.5153683276723093
} | 0.362776 | 1.515368 | 0.819855 | 0.180145 | train-list-000000009 | 9 | 7b53c74083acd38798daba8a80209e237c86e1bb33c4c8607b11f5611c8a0c80 | 3 | 504 | 48 | 0 | 48 |
You are assessing assay-value transfer for Fa.
Retrieval record (known measurement)
- <SMILES>[Al]</SMILES>
- known value: 0.3 percent
- endpoint: q2.intestinal_absorption.fraction_absorbed.percent
- species or population: human
- report or statistic type: not specified
- dose: not specified
- study or assay system: h... | (B) | train | 0442bbee4674f2b74b447e93c9629ce68e6c569ed3f2fc9f4690a39a0c5a15b2 | c2d076d5358ae0cf317b5d624b2e28ae1969e235769f52aef6ecf520ef2636cb | CCCC(C)C1(CC)C(=O)NC(=O)NC1=O | [Al] | q2.intestinal_absorption.fraction_absorbed.percent | Fa | a9c2e8b88370389da95cb3f959603759c90c201646eb252b8ba33bebda3306cd | c35584840ba6dc800ab45303256ea1ffdbf873dd83e79cd91f0204bcb45b9e86 | 4843280c5c43d9cff88ae7cd981f3229b489dd48bc52f41ef2226e9ce1dd6a2c | 8960778a88ffd3dd35a32457f98c9544fdd1724e8f1222bc6852039cbfc1a949 | 8960778a88ffd3dd35a32457f98c9544fdd1724e8f1222bc6852039cbfc1a949 | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -17.511879881369673
} | 99.7 | -17.51188 | 0.1 | 0.9 | train-list-000000010 | 10 | 0442bbee4674f2b74b447e93c9629ce68e6c569ed3f2fc9f4690a39a0c5a15b2 | 0 | 399 | 469 | 1 | 213 |
You are assessing assay-value transfer for Fa.
Retrieval record (known measurement)
- <SMILES>CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O</SMILES>
- known value: 50 percent
- endpoint: q2.intestinal_absorption.fraction_absorbed.percent
- species or population: human
- report or statistic... | (B) | train | 0442bbee4674f2b74b447e93c9629ce68e6c569ed3f2fc9f4690a39a0c5a15b2 | 68e03a073957d16d4187610ca06b327c158be12c75e6a921a97db019bf6c95fb | CCCC(C)C1(CC)C(=O)NC(=O)NC1=O | CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O | q2.intestinal_absorption.fraction_absorbed.percent | Fa | c720e1fb657d78cb5214c2d644257a11ff4dd1ad87f2f7757706eaa7453cec1b | c35584840ba6dc800ab45303256ea1ffdbf873dd83e79cd91f0204bcb45b9e86 | 578bc9b789975904a251d9b479467a0c022f2bec3b6eb124b9e34d152d13a805 | 8960778a88ffd3dd35a32457f98c9544fdd1724e8f1222bc6852039cbfc1a949 | 8960778a88ffd3dd35a32457f98c9544fdd1724e8f1222bc6852039cbfc1a949 | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -6.591673732008658
} | 50 | -6.591674 | 0.1 | 0.9 | train-list-000000010 | 10 | 0442bbee4674f2b74b447e93c9629ce68e6c569ed3f2fc9f4690a39a0c5a15b2 | 1 | 411 | 469 | 1 | 213 |
You are assessing assay-value transfer for Fa.
Retrieval record (known measurement)
- <SMILES>CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1</SMILES>
- known value: 59.64 percent
- endpoint: q2.intestinal_absorption.fraction_absorbed.percent
- species or population: rat
- report or statistic type: not specified
- dose... | (B) | train | 0442bbee4674f2b74b447e93c9629ce68e6c569ed3f2fc9f4690a39a0c5a15b2 | dec76edb4ca5f6f92212d85a5070d41190b049cd7016d9e9042733ea884fa61c | CCCC(C)C1(CC)C(=O)NC(=O)NC1=O | CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1 | q2.intestinal_absorption.fraction_absorbed.percent | Fa | cdf6efe48957d8f0b1d047d52cd0fb5ea0937ad3623dd6dc7bf12baa7346e533 | c35584840ba6dc800ab45303256ea1ffdbf873dd83e79cd91f0204bcb45b9e86 | f64a2f32ffcdd3a022a379819b9eccdfc6a638cd5b5224b0c16df64e4c8bbdaf | 8960778a88ffd3dd35a32457f98c9544fdd1724e8f1222bc6852039cbfc1a949 | 8960778a88ffd3dd35a32457f98c9544fdd1724e8f1222bc6852039cbfc1a949 | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -4.473549239456543
} | 40.36 | -4.473549 | 0.1 | 0.9 | train-list-000000010 | 10 | 0442bbee4674f2b74b447e93c9629ce68e6c569ed3f2fc9f4690a39a0c5a15b2 | 2 | 395 | 469 | 1 | 213 |
You are assessing assay-value transfer for Fa.
Retrieval record (known measurement)
- <SMILES>NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1</SMILES>
- known value: 97 percent
- endpoint: q2.intestinal_absorption.fraction_absorbed.percent
- species or population: human
- report or statistic type: not speci... | (A) | train | 0442bbee4674f2b74b447e93c9629ce68e6c569ed3f2fc9f4690a39a0c5a15b2 | 5cd3e5c949e94ec60c268b6768a8c21ce249cebfa59ec1a250b0aad01d418bab | CCCC(C)C1(CC)C(=O)NC(=O)NC1=O | NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1 | q2.intestinal_absorption.fraction_absorbed.percent | Fa | 4a8b6d15eccd556ddef7d8e7fca50fb50c8b24f83d57e3e808462512df121491 | c35584840ba6dc800ab45303256ea1ffdbf873dd83e79cd91f0204bcb45b9e86 | 03a468b0caae1814fd00e8875bbe383d5c8c81ee6324a6035b23b4fb0880017c | 8960778a88ffd3dd35a32457f98c9544fdd1724e8f1222bc6852039cbfc1a949 | 8960778a88ffd3dd35a32457f98c9544fdd1724e8f1222bc6852039cbfc1a949 | {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
} | {
"target_distribution": {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
},
"target_z": 3.7352817814715733
} | 3 | 3.735282 | 0.9 | 0.1 | train-list-000000010 | 10 | 0442bbee4674f2b74b447e93c9629ce68e6c569ed3f2fc9f4690a39a0c5a15b2 | 3 | 404 | 469 | 1 | 213 |
You are assessing assay-value transfer for Fg.
Retrieval record (known measurement)
- <SMILES>[In+3]</SMILES>
- known value: 500 dimensionless_ratio
- endpoint: q3.intestinal_transport.efflux_ratio.dimensionless_ratio.secretory_over_absorptive
- species or population: not specified
- report or statistic type: not spec... | (B) | train | c96d13ca6d00c0dd2b60755285a5a0e5d84fb4bb4313765f78a4c47567985831 | 3b84b2c07fba90ba1cf48053926f21c096f0fa5580f55df235496f710bafc441 | Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 | [In+3] | q3.intestinal_transport.efflux_ratio.dimensionless_ratio.secretory_over_absorptive | Fg | e4f1f3e7a850fd79361f1d0a35ba57fd5eef82349515a662b09993f6d6975fc7 | ef4173fa887d54a811cee6a953f08f7f3f49b828236c7a2804f9f10864aff548 | 9a9af065662b8263b3a57f2e17f3a1bba1b01b2a05394f01148798522b3dc5ab | eb8f0e5419f3c2cc67cd5bdd13735c54af9f2b8bd4753f62c8fc6a34f5c0d638 | eb8f0e5419f3c2cc67cd5bdd13735c54af9f2b8bd4753f62c8fc6a34f5c0d638 | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -16.342666818894777
} | 1.446117 | -16.342667 | 0.1 | 0.9 | train-list-000000011 | 11 | c96d13ca6d00c0dd2b60755285a5a0e5d84fb4bb4313765f78a4c47567985831 | 0 | 410 | 272 | 1 | 16 |
You are assessing assay-value transfer for Fg.
Retrieval record (known measurement)
- <SMILES>CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21</SMILES>
- known value: 3.17 dimensionless_ratio
- endpoint: q3.intestinal_transport.efflux_ratio.dimensionless_ratio.secretory_over_ab... | (B) | train | c96d13ca6d00c0dd2b60755285a5a0e5d84fb4bb4313765f78a4c47567985831 | fde5a5e527fa56f756490fe58f40ff098ad4818b57c37a4c10f49de74b18e5bc | Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 | CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 | q3.intestinal_transport.efflux_ratio.dimensionless_ratio.secretory_over_absorptive | Fg | f5d85c7280860f34d0f9b93dcf204795e0f25a1ce50633b147c2d5b8bb0c6f30 | ef4173fa887d54a811cee6a953f08f7f3f49b828236c7a2804f9f10864aff548 | f07800bcda536f36b6b1486017be0092cb91d6994ea29bc7d07639cc48956e35 | eb8f0e5419f3c2cc67cd5bdd13735c54af9f2b8bd4753f62c8fc6a34f5c0d638 | eb8f0e5419f3c2cc67cd5bdd13735c54af9f2b8bd4753f62c8fc6a34f5c0d638 | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -6.20690605270486
} | 0.751794 | -6.206906 | 0.1 | 0.9 | train-list-000000011 | 11 | c96d13ca6d00c0dd2b60755285a5a0e5d84fb4bb4313765f78a4c47567985831 | 1 | 447 | 272 | 1 | 16 |
You are assessing assay-value transfer for Fg.
Retrieval record (known measurement)
- <SMILES>C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N... | (B) | train | c96d13ca6d00c0dd2b60755285a5a0e5d84fb4bb4313765f78a4c47567985831 | e3540bf64048c716a12e6606ca1fc8b93c5ce1411f53a1c64248a51a81b3de55 | Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 | C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | q3.intestinal_transport.efflux_ratio.dimensionless_ratio.secretory_over_absorptive | Fg | 01370f7af6c72c622c8a1e5fa29f3c612143a85b15568718fad3a184f6f92b1f | ef4173fa887d54a811cee6a953f08f7f3f49b828236c7a2804f9f10864aff548 | 589195f67b84fd4338ae30a0c8645db35d30188a757eabeae90b97ae807f5f45 | eb8f0e5419f3c2cc67cd5bdd13735c54af9f2b8bd4753f62c8fc6a34f5c0d638 | eb8f0e5419f3c2cc67cd5bdd13735c54af9f2b8bd4753f62c8fc6a34f5c0d638 | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -2.487096779929286
} | 0.496978 | -2.487097 | 0.1 | 0.9 | train-list-000000011 | 11 | c96d13ca6d00c0dd2b60755285a5a0e5d84fb4bb4313765f78a4c47567985831 | 2 | 459 | 272 | 1 | 16 |
You are assessing assay-value transfer for Fg.
Retrieval record (known measurement)
- <SMILES>COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2</SMILES>
- known value: 16.9 dimensionless_ratio
- endpoint: q3.intestinal_transport.efflux_ratio.dimensionless_ratio.secretory_over_absorptive
- species or population: not s... | (A) | train | c96d13ca6d00c0dd2b60755285a5a0e5d84fb4bb4313765f78a4c47567985831 | 0e88a42ea943a355bef8f2500d1764d95eed303fffe4133ff8912fedf27d2091 | Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2 | q3.intestinal_transport.efflux_ratio.dimensionless_ratio.secretory_over_absorptive | Fg | f1cd31707258caf9d196eae0eae0a70508925ec5ab5244c1bd99e44543b38746 | ef4173fa887d54a811cee6a953f08f7f3f49b828236c7a2804f9f10864aff548 | 5604cfc8879d48c95ff45735ca994b15e4760e573ce370856d22ad7468fc4dc0 | eb8f0e5419f3c2cc67cd5bdd13735c54af9f2b8bd4753f62c8fc6a34f5c0d638 | eb8f0e5419f3c2cc67cd5bdd13735c54af9f2b8bd4753f62c8fc6a34f5c0d638 | {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
} | {
"target_distribution": {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
},
"target_z": 4.403353010629604
} | 0.024966 | 4.403353 | 0.9 | 0.1 | train-list-000000011 | 11 | c96d13ca6d00c0dd2b60755285a5a0e5d84fb4bb4313765f78a4c47567985831 | 3 | 431 | 272 | 1 | 16 |
You are assessing assay-value transfer for Fh.
Retrieval record (known measurement)
- <SMILES>CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1</SMILES>
- known value: 1 ul_min_10_6_cells
- endpoint: q4.hepatic_clearance.intrinsic_clearance.ul_min_10_6_cells
- species or population: human
- report or statistic type: ... | (B) | train | e2b940af5c0f911de0806ee77d7ae030534f0d54b35d88bb6191987ea5e8b471 | 17c86697c36b02202e4cb3a0837a0d87db855229e5958e1763fe5aa8878190a5 | CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 | CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | q4.hepatic_clearance.intrinsic_clearance.ul_min_10_6_cells | Fh | 59a327ed168413d9c29e93198056925ea981b6f0264b7f09a5610c277b774343 | a9c7f414b859d16b3bd3c8e470728f6d31a6e6453e163dd821d54d039b521208 | 9781e7e03c1d92ebe10042aff168e1e6537b03854480ba55b17533d2c57af03c | e78b8190ddf01bfb2f6f415931557ce6f610859ab5f9af481207a2fadb075d5e | e78b8190ddf01bfb2f6f415931557ce6f610859ab5f9af481207a2fadb075d5e | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -9.516055380263328
} | 1.361728 | -9.516055 | 0.1 | 0.9 | train-list-000000012 | 12 | e2b940af5c0f911de0806ee77d7ae030534f0d54b35d88bb6191987ea5e8b471 | 0 | 432 | 314 | 1 | 58 |
You are assessing assay-value transfer for Fh.
Retrieval record (known measurement)
- <SMILES>CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1N=CC[C@H]1c1ccccc1</SMILES>
- known value: 107 ul_min_10_6_cells
- endpoint: q4.hepatic_clearance.intrinsic_clearance.ul_min_10_6_cells
- species or population: human
- report or statistic typ... | (B) | train | e2b940af5c0f911de0806ee77d7ae030534f0d54b35d88bb6191987ea5e8b471 | 88cc8155a6e2466670feccd8eea2821999bdb0934ca307d14062052847abb89b | CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 | CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1N=CC[C@H]1c1ccccc1 | q4.hepatic_clearance.intrinsic_clearance.ul_min_10_6_cells | Fh | 2d53596095e706c095d9cb2aed88c449a1aab3d47218bd4d823c348f52d7ba26 | a9c7f414b859d16b3bd3c8e470728f6d31a6e6453e163dd821d54d039b521208 | de032099a67c9fa44c83d2f0cd54d4e2375f164b14fa4a608e181c592e97563f | e78b8190ddf01bfb2f6f415931557ce6f610859ab5f9af481207a2fadb075d5e | e78b8190ddf01bfb2f6f415931557ce6f610859ab5f9af481207a2fadb075d5e | {
"transfer": 0.13570584031834731,
"nontransfer": 0.8642941596816527
} | {
"target_distribution": {
"transfer": 0.13570584031834731,
"nontransfer": 0.8642941596816527
},
"target_z": -1.8514235690845997
} | 0.667656 | -1.851424 | 0.135706 | 0.864294 | train-list-000000012 | 12 | e2b940af5c0f911de0806ee77d7ae030534f0d54b35d88bb6191987ea5e8b471 | 1 | 435 | 314 | 1 | 58 |
You are assessing assay-value transfer for Fh.
Retrieval record (known measurement)
- <SMILES>CN1C(=O)c2c(F)cc(-c3cnn(C)c3)cc2N2C(=O)CCC12C(=O)Nc1cncc(Cl)c1</SMILES>
- known value: 8.8 ul_min_10_6_cells
- endpoint: q4.hepatic_clearance.intrinsic_clearance.ul_min_10_6_cells
- species or population: rat
- report or stat... | (A) | train | e2b940af5c0f911de0806ee77d7ae030534f0d54b35d88bb6191987ea5e8b471 | 881ff0cbcc84c1c1b52adffbe2648af219300d6168925ac483c8bc6fe3bcf68e | CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 | CN1C(=O)c2c(F)cc(-c3cnn(C)c3)cc2N2C(=O)CCC12C(=O)Nc1cncc(Cl)c1 | q4.hepatic_clearance.intrinsic_clearance.ul_min_10_6_cells | Fh | 023dad9b1364fa8db50635fbd76ec116c7d0a8217bb1820054d9fff8bf817d79 | a9c7f414b859d16b3bd3c8e470728f6d31a6e6453e163dd821d54d039b521208 | e605bbd16832d432294c024fdbd76a95f4fc424f28aa53df023dcd1d348d7b0e | e78b8190ddf01bfb2f6f415931557ce6f610859ab5f9af481207a2fadb075d5e | e78b8190ddf01bfb2f6f415931557ce6f610859ab5f9af481207a2fadb075d5e | {
"transfer": 0.7137896261595558,
"nontransfer": 0.28621037384044423
} | {
"target_distribution": {
"transfer": 0.7137896261595558,
"nontransfer": 0.28621037384044423
},
"target_z": 0.9138611644038049
} | 0.417245 | 0.913861 | 0.71379 | 0.28621 | train-list-000000012 | 12 | e2b940af5c0f911de0806ee77d7ae030534f0d54b35d88bb6191987ea5e8b471 | 2 | 432 | 314 | 1 | 58 |
You are assessing assay-value transfer for Fh.
Retrieval record (known measurement)
- <SMILES>CCOc1ccc(NC(C)=O)cc1</SMILES>
- known value: 25.7 ul_min_10_6_cells
- endpoint: q4.hepatic_clearance.intrinsic_clearance.ul_min_10_6_cells
- species or population: human
- report or statistic type: not specified
- dose: not s... | (A) | train | e2b940af5c0f911de0806ee77d7ae030534f0d54b35d88bb6191987ea5e8b471 | 0ec11d46aaf7768746631272aac399692d57d7903598442154cb6a081f8c0365 | CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 | CCOc1ccc(NC(C)=O)cc1 | q4.hepatic_clearance.intrinsic_clearance.ul_min_10_6_cells | Fh | ed6fd8e540779ba7c68791955f36ce947cde6c0f771c3ada0035b28d7d9296f0 | a9c7f414b859d16b3bd3c8e470728f6d31a6e6453e163dd821d54d039b521208 | 66437a17dea20d3ae44d61b8f0328361b173b685917363286290679d9e9f9adb | e78b8190ddf01bfb2f6f415931557ce6f610859ab5f9af481207a2fadb075d5e | e78b8190ddf01bfb2f6f415931557ce6f610859ab5f9af481207a2fadb075d5e | {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
} | {
"target_distribution": {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
},
"target_z": 4.989166331566896
} | 0.048205 | 4.989166 | 0.9 | 0.1 | train-list-000000012 | 12 | e2b940af5c0f911de0806ee77d7ae030534f0d54b35d88bb6191987ea5e8b471 | 3 | 423 | 314 | 1 | 58 |
You are assessing assay-value transfer for oral_bioavailability.
Retrieval record (known measurement)
- <SMILES>O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O</SMILES>
- known value: 0.6 percent
- endpoint: oral_bioavailability.absolute.percent
- species or population: healthy adults
- report or statistic type: absolute
- dose: 30... | (B) | train | aeb212902b3010d146cbf6b23db86c7d14d7d2024e55b60ca53199b4bde59b42 | bfafb7b68c5d90272adc0188da33f1cbdacbef37a81787fbaeb2f021f18882e3 | CC(C)c1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)co1 | O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O | oral_bioavailability.absolute.percent | oral_bioavailability | 9d11ea832245d89069be2124cb3d62054cc74f540e8397c482f5cdf3500fb1c8 | 2d7826e7ad8f96c7c9527637b85cf3b68f0f974e2ef52e952894c33e101a3588 | a3506fc2bd1742a036788f65bbe431e947bfdf47a66c9c78e71a7cbee125f016 | 2068cd431e76155d0c7f61a9eb45a2ba64eaa8d77c7a19c966a70a294079dceb | 2068cd431e76155d0c7f61a9eb45a2ba64eaa8d77c7a19c966a70a294079dceb | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -6.240117799634863
} | 48.4 | -6.240118 | 0.1 | 0.9 | train-list-000000013 | 13 | aeb212902b3010d146cbf6b23db86c7d14d7d2024e55b60ca53199b4bde59b42 | 0 | 416 | 335 | 1 | 79 |
You are assessing assay-value transfer for oral_bioavailability.
Retrieval record (known measurement)
- <SMILES>CCCC1CNCCN1C(N)=O</SMILES>
- known value: 15.51 percent
- endpoint: oral_bioavailability.absolute.percent
- species or population: rabbits
- report or statistic type: absolute
- dose: not specified
- study o... | (B) | train | aeb212902b3010d146cbf6b23db86c7d14d7d2024e55b60ca53199b4bde59b42 | 329b8a4425d785bad6d80f99072467ac8f6b747ae89e67188148e9758a1705c6 | CC(C)c1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)co1 | CCCC1CNCCN1C(N)=O | oral_bioavailability.absolute.percent | oral_bioavailability | 7b5e709ad88bfd1cd610116ed31ba50ebcfe792ed9218ef9011af3c68b18ce0e | 2d7826e7ad8f96c7c9527637b85cf3b68f0f974e2ef52e952894c33e101a3588 | cfa3d3aae99a6f80e16a2df5a237193e50e6fe5a3997a192b6a5db4e6a632f39 | 2068cd431e76155d0c7f61a9eb45a2ba64eaa8d77c7a19c966a70a294079dceb | 2068cd431e76155d0c7f61a9eb45a2ba64eaa8d77c7a19c966a70a294079dceb | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -2.9640559548265606
} | 33.49 | -2.964056 | 0.1 | 0.9 | train-list-000000013 | 13 | aeb212902b3010d146cbf6b23db86c7d14d7d2024e55b60ca53199b4bde59b42 | 1 | 404 | 335 | 1 | 79 |
You are assessing assay-value transfer for oral_bioavailability.
Retrieval record (known measurement)
- <SMILES>O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21</SMILES>
- known value: 34.1 percent
- endpoint: oral_bioavailability.absolute.percent
- species or population: pig
- report or statistic type: arithmetic_mean
- dose: ... | (A) | train | aeb212902b3010d146cbf6b23db86c7d14d7d2024e55b60ca53199b4bde59b42 | 21d4669d6fcda5030830c738b1ab6287a2e72b252a13da67d3c4f55b604db37d | CC(C)c1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)co1 | O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21 | oral_bioavailability.absolute.percent | oral_bioavailability | c260d48a32ec6c4d1f7e1714a558b40b64581651cbd6b8ffd0110106b7a04a0a | 2d7826e7ad8f96c7c9527637b85cf3b68f0f974e2ef52e952894c33e101a3588 | 5220fbd075ca57b734eec5a6ac3e464847e55cde88cf7bd164638dd04e9f69ff | 2068cd431e76155d0c7f61a9eb45a2ba64eaa8d77c7a19c966a70a294079dceb | 18a03e6744723a60811965cf316b866b7d9473226a890261740f81479ba22661 | {
"transfer": 0.7540971254877415,
"nontransfer": 0.24590287451225845
} | {
"target_distribution": {
"transfer": 0.7540971254877415,
"nontransfer": 0.24590287451225845
},
"target_z": 1.1205845344414722
} | 14.9 | 1.120585 | 0.754097 | 0.245903 | train-list-000000013 | 13 | aeb212902b3010d146cbf6b23db86c7d14d7d2024e55b60ca53199b4bde59b42 | 2 | 463 | 335 | 1 | 79 |
You are assessing assay-value transfer for oral_bioavailability.
Retrieval record (known measurement)
- <SMILES>N#CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1</SMILES>
- known value: 48 percent
- endpoint: oral_bioavailability.absolute.percent
- species or population: dog
- report or statistic type: absolute... | (A) | train | aeb212902b3010d146cbf6b23db86c7d14d7d2024e55b60ca53199b4bde59b42 | a7e0811ccac1c4128ba666b4f142a16cc5d73c3a613333ac885641735ca2964c | CC(C)c1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)co1 | N#CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 | oral_bioavailability.absolute.percent | oral_bioavailability | 7730df36b475874912bd91d3c3d05451b0b4d49b43fb38644ffeec3f6aac9e57 | 2d7826e7ad8f96c7c9527637b85cf3b68f0f974e2ef52e952894c33e101a3588 | 3ca1255660c74a3775bf16f70210d84073561bba9c9ed3822ec28790f86976c8 | 2068cd431e76155d0c7f61a9eb45a2ba64eaa8d77c7a19c966a70a294079dceb | 2068cd431e76155d0c7f61a9eb45a2ba64eaa8d77c7a19c966a70a294079dceb | {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
} | {
"target_distribution": {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
},
"target_z": 4.1747266969388175
} | 1 | 4.174727 | 0.9 | 0.1 | train-list-000000013 | 13 | aeb212902b3010d146cbf6b23db86c7d14d7d2024e55b60ca53199b4bde59b42 | 3 | 426 | 335 | 1 | 79 |
You are assessing assay-value transfer for oral_exposure.
Retrieval record (known measurement)
- <SMILES>O=C(c1cccnc1-c1ccncc1)N1CCC(O)(Cc2ccccc2)CC1</SMILES>
- known value: 0.42 hour
- endpoint: q1.oral_exposure.tmax.hour
- species or population: not specified
- report or statistic type: median
- dose: 100 mg QD sing... | (B) | train | de48ad557fd4da41b4af196c20d1ae21c6c796359ee8d559764005f9841b90a7 | fabf2ec29c4d74eace6079ec40a0918b061fc2a5d0383060d4d279dc989516fb | CNCC1CCCCC1(O)c1cccc(OC)c1 | O=C(c1cccnc1-c1ccncc1)N1CCC(O)(Cc2ccccc2)CC1 | q1.oral_exposure.tmax.hour | oral_exposure | 6ec9e662d58fdc72ad2f7d3de96c6cefb3853eca2da5d6999a69e523a13124be | 7028be876fe2a1e75b63258cbbd4ca066d7224d9582cc2a014be728e0d36f689 | 7a5487170ef7c88dcbcfaf6fa93f9a3f8bf3494b9d3b0114fde7961b96c2bf9d | 18a03e6744723a60811965cf316b866b7d9473226a890261740f81479ba22661 | 18a03e6744723a60811965cf316b866b7d9473226a890261740f81479ba22661 | {
"transfer": 0.1,
"nontransfer": 0.9
} | {
"target_distribution": {
"transfer": 0.1,
"nontransfer": 0.9
},
"target_z": -3.5769223044044467
} | 0.823909 | -3.576922 | 0.1 | 0.9 | train-list-000000014 | 14 | de48ad557fd4da41b4af196c20d1ae21c6c796359ee8d559764005f9841b90a7 | 0 | 451 | 199 | 0 | 199 |
You are assessing assay-value transfer for oral_exposure.
Retrieval record (known measurement)
- <SMILES>CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1</SMILES>
- known value: 1.5 hour
- endpoint: q1.oral_exposure.tmax.hour
- species or population: human
- report or statistic type: median
- dose: 100 mg single oral dose
... | (A) | train | de48ad557fd4da41b4af196c20d1ae21c6c796359ee8d559764005f9841b90a7 | a938584c911c1897e2e89522a8a4b96b8ca54729727a844822db502a880103fc | CNCC1CCCCC1(O)c1cccc(OC)c1 | CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 | q1.oral_exposure.tmax.hour | oral_exposure | afb87507888170708435aa39f4b7b72235b881175bafb9630a516dc01eeedacb | 7028be876fe2a1e75b63258cbbd4ca066d7224d9582cc2a014be728e0d36f689 | 3792036717497a93f3eb0e7074dbaf7c462e43591ee3f7311f5467fde6f6f3b0 | 18a03e6744723a60811965cf316b866b7d9473226a890261740f81479ba22661 | 18a03e6744723a60811965cf316b866b7d9473226a890261740f81479ba22661 | {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
} | {
"target_distribution": {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
},
"target_z": 2.528108275313116
} | 0.271067 | 2.528108 | 0.9 | 0.1 | train-list-000000014 | 14 | de48ad557fd4da41b4af196c20d1ae21c6c796359ee8d559764005f9841b90a7 | 1 | 433 | 199 | 0 | 199 |
You are assessing assay-value transfer for oral_exposure.
Retrieval record (known measurement)
- <SMILES>C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F</SMILES>
- known value: 2 hour
- endpoint: q1.oral_exposure.tmax.hour
- species or population: not specified
- report or statistic type: median
- dose: 1... | (A) | train | de48ad557fd4da41b4af196c20d1ae21c6c796359ee8d559764005f9841b90a7 | 928ef7ff110c956bb0ecfcbc0d5994adab3ef381104b70ce0803dc7c8317e224 | CNCC1CCCCC1(O)c1cccc(OC)c1 | C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F | q1.oral_exposure.tmax.hour | oral_exposure | fa12315156bd5daa3fd3a91fd0bd8ae1c3a74324b3c46563024e1210d08ff0fd | 7028be876fe2a1e75b63258cbbd4ca066d7224d9582cc2a014be728e0d36f689 | 9144ec8972d9c398867c20b9315c14de1aed1020c00191fbe055b1c46fa68b1a | 18a03e6744723a60811965cf316b866b7d9473226a890261740f81479ba22661 | 18a03e6744723a60811965cf316b866b7d9473226a890261740f81479ba22661 | {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
} | {
"target_distribution": {
"transfer": 0.9,
"nontransfer": 0.09999999999999998
},
"target_z": 3.907806002381135
} | 0.146128 | 3.907806 | 0.9 | 0.1 | train-list-000000014 | 14 | de48ad557fd4da41b4af196c20d1ae21c6c796359ee8d559764005f9841b90a7 | 2 | 442 | 199 | 0 | 199 |
End of preview. Expand in Data Studio
Assay Transfer Raw Pair V6 Intern
Provenance
The source is the frozen 138,806-row eligible-record table, not a V4 pair dataset. That
table was composed directly from five canonical_endpoints_v3 base inputs (139,965 rows),
then removed 1,159 records with invalid metric domains or unsupported metrics. V6 builds
fresh molecule splits and fresh raw record pairs from those retained source records; it
does not reuse any V4 pair, prompt, split membership, or aggregate target.
V6 uses real record-to-record assay-transfer supervision. Retrieval and target-query
blocks preserve their independent source assay contexts; the retrieval value is shown and
the query value is hidden. Pairs always share canonical_endpoint_key, exclude the same
canonical molecule, and use one deterministic direction per unordered pair.
The continuous target is:
d = abs(comparison_value_retrieval - comparison_value_query)
z = log(9) * (transfer_max + not_transfer_min - 2*d) / (not_transfer_min - transfer_max)
q_A = clip(sigmoid(z), 0.1, 0.9)
q_B = 1 - q_A
Training starts from 500,000 four-candidate ListNet groups. Group-aware BFD packing keeps 499,710 complete groups (1,998,840 rows) after dropping the final incomplete 256-chunk optimizer batch. The retained data form 249,856 chunks and 976 complete optimizer batches. Validation and test each contain 2,000 decisive comparisons. The two ranking splits each contain 1,000 distinct-molecule query anchors with 20 candidates, for 20,000 comparisons.
Intern tokenization is pinned to jiosephlee/Intern-S1-mini-lm revision
fcb667c380ae01f57693a45b4b5c2d331052a107. Training uses full-vocabulary soft A/B CE,
ListNet over the A-minus-B logit margin, and formatting CE outside the decision token.
packing_plan.parquet records token counts, packed-chunk indices, and optimizer assignments.
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