Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NS(=O)(=O)OC[C@H]1C[C@@H](c2cnn3c(N[C@H]4CCc5ccccc54)ncnc23)C[C@@H]1O
InChiKey
SOFVGKKTFUGTOL-KNCCTNLNSA-N
Route Signature
da3835e8e5531838b756b0430d80ef526fa5ad339cd9aa86655400a6bfa6a304
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_7dedc0e3bcb8d35bd947b171",
"signature": "da3835e8e5531838b756b0430d80ef526fa5ad339cd9aa86655400a6bfa6a304",
"contentHash": "2f1f782263a1125a2f6590c9d799ba8e1d16be245a14fe65ef2e60922fa744ae",
"length": 5,
"isConvergent": false
},
"target": {
"id": "sa_b4b2c3123dd4a2c8c3d87b1c",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-131/190",
"moleculeId": "sa_9ddf14cb82789dc89d1e4eb3",
"smiles": "NS(=O)(=O)OC[C@H]1C[C@@H](c2cnn3c(N[C@H]4CCc5ccccc54)ncnc23)C[C@@H]1O",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_9ddf14cb82789dc89d1e4eb3",
"inchikey": "SOFVGKKTFUGTOL-KNCCTNLNSA-N",
"smiles": "NS(=O)(=O)OC[C@H]1C[C@@H](c2cnn3c(N[C@H]4CCc5ccccc54)ncnc23)C[C@@H]1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19658",
"routeId": "sa_7dedc0e3bcb8d35bd947b171",
"moleculeId": "sa_9ddf14cb82789dc89d1e4eb3",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_9ddf14cb82789dc89d1e4eb3",
"inchikey": "SOFVGKKTFUGTOL-KNCCTNLNSA-N",
"smiles": "NS(=O)(=O)OC[C@H]1C[C@@H](c2cnn3c(N[C@H]4CCc5ccccc54)ncnc23)C[C@@H]1O"
},
"smiles": "NS(=O)(=O)OC[C@H]1C[C@@H](c2cnn3c(N[C@H]4CCc5ccccc54)ncnc23)C[C@@H]1O",
"reactionStepId": "sa_660766137d9ff8fa94a66653",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_660766137d9ff8fa94a66653",
"reactionHash": "4e99516136c9cef5541126915720c06f43878e714c0481096bc0776f1fef9cb5"
},
"children": [
{
"id": "19659",
"routeId": "sa_7dedc0e3bcb8d35bd947b171",
"moleculeId": "sa_67911f19c442d13879d68c32",
"parentId": "19658",
"isLeaf": true,
"molecule": {
"id": "sa_67911f19c442d13879d68c32",
"inchikey": "QAHVHSLSRLSVGS-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)Cl"
},
"smiles": "NS(=O)(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19660",
"routeId": "sa_7dedc0e3bcb8d35bd947b171",
"moleculeId": "sa_a2d1b58ae843eed23e301583",
"parentId": "19658",
"isLeaf": false,
"molecule": {
"id": "sa_a2d1b58ae843eed23e301583",
"inchikey": "SNYIKNNSZJODBG-KNCCTNLNSA-N",
"smiles": "OC[C@H]1C[C@@H](c2cnn3c(N[C@H]4CCc5ccccc54)ncnc23)C[C@@H]1O"
},
"smiles": "OC[C@H]1C[C@@H](c2cnn3c(N[C@H]4CCc5ccccc54)ncnc23)C[C@@H]1O",
"reactionStepId": "sa_9312eaf3389408e489b10cc4",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_9312eaf3389408e489b10cc4",
"reactionHash": "497b078875e36dfa5b03539773a832979a010733846be0730ac57cb99dd29cf8"
},
"children": [
{
"id": "19661",
"routeId": "sa_7dedc0e3bcb8d35bd947b171",
"moleculeId": "sa_837b4101cd2651a8b1127f08",
"parentId": "19660",
"isLeaf": false,
"molecule": {
"id": "sa_837b4101cd2651a8b1127f08",
"inchikey": "IZXBPIBMIDWAOL-YNJKOYDBSA-N",
"smiles": "O[C@H]1C[C@H](c2cnn3c(N[C@H]4CCc5ccccc54)ncnc23)C=C1COCc1ccccc1"
},
"smiles": "O[C@H]1C[C@H](c2cnn3c(N[C@H]4CCc5ccccc54)ncnc23)C=C1COCc1ccccc1",
"reactionStepId": "sa_c4bc56ce4e7d0f74ca98f39b",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_c4bc56ce4e7d0f74ca98f39b",
"reactionHash": "a3581b97ab81eb71a9ca9b08b054a5278c4429eeff179d9dfe4ecfb8317442ce"
},
"children": [
{
"id": "19662",
"routeId": "sa_7dedc0e3bcb8d35bd947b171",
"moleculeId": "sa_e0c673945f0efbbcababa122",
"parentId": "19661",
"isLeaf": false,
"molecule": {
"id": "sa_e0c673945f0efbbcababa122",
"inchikey": "IZXBPIBMIDWAOL-DCEDVJGZSA-N",
"smiles": "O[C@@H]1C[C@H](c2cnn3c(N[C@H]4CCc5ccccc54)ncnc23)C=C1COCc1ccccc1"
},
"smiles": "O[C@@H]1C[C@H](c2cnn3c(N[C@H]4CCc5ccccc54)ncnc23)C=C1COCc1ccccc1",
"reactionStepId": "sa_fdb2b1b7e331799d11491a71",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_fdb2b1b7e331799d11491a71",
"reactionHash": "39ab7e6ead085c48ea452daac9f29e29230f2262006f18df925f1558efbe821d"
},
"children": [
{
"id": "19663",
"routeId": "sa_7dedc0e3bcb8d35bd947b171",
"moleculeId": "sa_690a4454954ce7997d180b0d",
"parentId": "19662",
"isLeaf": false,
"molecule": {
"id": "sa_690a4454954ce7997d180b0d",
"inchikey": "JIWUNKYBEZHUGN-LBPRGKRZSA-N",
"smiles": "Brc1cnn2c(N[C@H]3CCc4ccccc43)ncnc12"
},
"smiles": "Brc1cnn2c(N[C@H]3CCc4ccccc43)ncnc12",
"reactionStepId": "sa_a0bb18f398684e36d5cd67ac",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_a0bb18f398684e36d5cd67ac",
"reactionHash": "6898fd5ed0a0c8eb8883f2b74f2ea4ce075f52572301ae9b11220b57b827aa50"
},
"children": [
{
"id": "19664",
"routeId": "sa_7dedc0e3bcb8d35bd947b171",
"moleculeId": "sa_ec4623f5d757720585a57c26",
"parentId": "19663",
"isLeaf": true,
"molecule": {
"id": "sa_ec4623f5d757720585a57c26",
"inchikey": "DTPAGDAWKRYTPJ-UHFFFAOYSA-N",
"smiles": "O=c1nc[nH]c2c(Br)cnn12"
},
"smiles": "O=c1[nH]cnc2c(Br)cnn12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19665",
"routeId": "sa_7dedc0e3bcb8d35bd947b171",
"moleculeId": "sa_70a7314c105b242eb2dd6ec5",
"parentId": "19663",
"isLeaf": true,
"molecule": {
"id": "sa_70a7314c105b242eb2dd6ec5",
"inchikey": "XJEVHMGJSYVQBQ-VIFPVBQESA-N",
"smiles": "N[C@H]1CCc2ccccc21"
},
"smiles": "N[C@H]1CCc2ccccc21",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19666",
"routeId": "sa_7dedc0e3bcb8d35bd947b171",
"moleculeId": "sa_7f22c55e526b51f0ab94d94d",
"parentId": "19662",
"isLeaf": true,
"molecule": {
"id": "sa_7f22c55e526b51f0ab94d94d",
"inchikey": "WACMQXMZXZTKIV-QWHCGFSZSA-N",
"smiles": "O[C@@H]1CC=C[C@H]1COCc1ccccc1"
},
"smiles": "O[C@@H]1CC=C[C@H]1COCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}