Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)Oc1cc(C)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)O)c1C
InChiKey
GHQZPXVCCWCTHJ-HKUYNNGSSA-N
Route Signature
16ecd3cb959cb9839073096670ed3f8fb465893dc4326df6aaa76e919ec7904a
Synthesis route with 3 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_ee7a554e21865e6fd3398b48",
"signature": "16ecd3cb959cb9839073096670ed3f8fb465893dc4326df6aaa76e919ec7904a",
"contentHash": "ba9a235e0d54fef92d31000b24be0c31637dfa8c002a02bd56c0610de52df99e",
"length": 3,
"isConvergent": true
},
"target": {
"id": "sa_25712aed83a27990ef81798d",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-05501",
"moleculeId": "sa_9b4e2fe9aeecb3e67a3caed5",
"smiles": "CC(=O)Oc1cc(C)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)O)c1C",
"routeLength": 3,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_9b4e2fe9aeecb3e67a3caed5",
"inchikey": "GHQZPXVCCWCTHJ-HKUYNNGSSA-N",
"smiles": "CC(=O)Oc1cc(C)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)O)c1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "11427",
"routeId": "sa_ee7a554e21865e6fd3398b48",
"moleculeId": "sa_9b4e2fe9aeecb3e67a3caed5",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_9b4e2fe9aeecb3e67a3caed5",
"inchikey": "GHQZPXVCCWCTHJ-HKUYNNGSSA-N",
"smiles": "CC(=O)Oc1cc(C)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)O)c1C"
},
"smiles": "CC(=O)Oc1cc(C)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)O)c1C",
"reactionStepId": "sa_4d5ef95ef91005311d595dde",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050171038A1;0193;270941\",\"rsmi\":\"Cl[C:11]([c:10]1[cH:9][c:7]([CH3:8])[cH:6][c:5]([O:4][C:2]([CH3:1])=[O:3])[c:27]1[CH3:28])=[O:12].[NH2:13][C@@H:14]([CH2:15][c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)[C@H:22]([OH:23])[C:24](=[O:25])[OH:26]>C1CCOC1.CCN(CC)CC.Cl.O>[CH3:1][C:2](=[O:3])[O:4][c:5]1[cH:6][c:7]([CH3:8])[cH:9][c:10]([C:11](=[O:12])[NH:13][C@@H:14]([CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[C@H:22]([OH:23])[C:24](=[O:25])[OH:26])[c:27]1[CH3:28]\"},\"mapped_reaction_smiles\":\"Cl[C:11]([c:10]1[cH:9][c:7]([CH3:8])[cH:6][c:5]([O:4][C:2]([CH3:1])=[O:3])[c:27]1[CH3:28])=[O:12].[NH2:13][C@@H:14]([CH2:15][c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)[C@H:22]([OH:23])[C:24](=[O:25])[OH:26]>C1CCOC1.CCN(CC)CC.Cl.O>[CH3:1][C:2](=[O:3])[O:4][c:5]1[cH:6][c:7]([CH3:8])[cH:9][c:10]([C:11](=[O:12])[NH:13][C@@H:14]([CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[C@H:22]([OH:23])[C:24](=[O:25])[OH:26])[c:27]1[CH3:28]\"}",
"reactionStep": {
"id": "sa_4d5ef95ef91005311d595dde",
"reactionHash": "1a2dfa05b692d541b62d1fd97fb32cdee7c389725e6ff38cc49c01e36090bd50"
},
"children": [
{
"id": "11428",
"routeId": "sa_ee7a554e21865e6fd3398b48",
"moleculeId": "sa_5d1a73aae4674422222a7c3f",
"parentId": "11427",
"isLeaf": false,
"molecule": {
"id": "sa_5d1a73aae4674422222a7c3f",
"inchikey": "LDSJMFGYNFIFRK-IUCAKERBSA-N",
"smiles": "N[C@@H](Cc1ccccc1)[C@H](O)C(=O)O"
},
"smiles": "N[C@@H](Cc1ccccc1)[C@H](O)C(=O)O",
"reactionStepId": "sa_2f025088abe7716735fbb9d7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050171038A1;0176;270935\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:1][C@@H:2]([CH2:3][c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[C@H:10]([OH:11])[C:12](=[O:13])[OH:14]>Cl.ClCCl>[NH2:1][C@@H:2]([CH2:3][c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[C@H:10]([OH:11])[C:12](=[O:13])[OH:14]\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)[NH:1][C@@H:2]([CH2:3][c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[C@H:10]([OH:11])[C:12](=[O:13])[OH:14]>Cl.ClCCl>[NH2:1][C@@H:2]([CH2:3][c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[C@H:10]([OH:11])[C:12](=[O:13])[OH:14]\"}",
"reactionStep": {
"id": "sa_2f025088abe7716735fbb9d7",
"reactionHash": "d5536608fbd0670e66552f573a3bbe1365c0d6b38b709ce245f0a0d6a9070524"
},
"children": [
{
"id": "11429",
"routeId": "sa_ee7a554e21865e6fd3398b48",
"moleculeId": "sa_02131ef7e1f0415457b1878f",
"parentId": "11428",
"isLeaf": true,
"molecule": {
"id": "sa_02131ef7e1f0415457b1878f",
"inchikey": "BHTRKISIDQZUQX-RYUDHWBXSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)O"
},
"smiles": "CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "11430",
"routeId": "sa_ee7a554e21865e6fd3398b48",
"moleculeId": "sa_a1f4332ec53930692c54a9ff",
"parentId": "11427",
"isLeaf": false,
"molecule": {
"id": "sa_a1f4332ec53930692c54a9ff",
"inchikey": "MYDUNWFNMOWLPK-UHFFFAOYSA-N",
"smiles": "CC(=O)Oc1cc(C)cc(C(=O)Cl)c1C"
},
"smiles": "CC(=O)Oc1cc(C)cc(C(=O)Cl)c1C",
"reactionStepId": "sa_fa818fceef99fe3a35f53a2c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050171038A1;0191;270940\",\"rsmi\":\"O=S(Cl)[Cl:11].O[C:9]([c:8]1[c:6]([CH3:7])[c:5]([O:4][C:2]([CH3:1])=[O:3])[cH:15][c:13]([CH3:14])[cH:12]1)=[O:10]>CCCCCCC.CN(C)C=O.ClCCl.O=C(O)O.[Na+]>[CH3:1][C:2](=[O:3])[O:4][c:5]1[c:6]([CH3:7])[c:8]([C:9](=[O:10])[Cl:11])[cH:12][c:13]([CH3:14])[cH:15]1\"},\"mapped_reaction_smiles\":\"O=S(Cl)[Cl:11].O[C:9]([c:8]1[c:6]([CH3:7])[c:5]([O:4][C:2]([CH3:1])=[O:3])[cH:15][c:13]([CH3:14])[cH:12]1)=[O:10]>CCCCCCC.CN(C)C=O.ClCCl.O=C(O)O.[Na+]>[CH3:1][C:2](=[O:3])[O:4][c:5]1[c:6]([CH3:7])[c:8]([C:9](=[O:10])[Cl:11])[cH:12][c:13]([CH3:14])[cH:15]1\"}",
"reactionStep": {
"id": "sa_fa818fceef99fe3a35f53a2c",
"reactionHash": "d87befcafdc1e2e072307b07101a41fad365677ac9e774e2f4c0e73c586c47ca"
},
"children": [
{
"id": "11431",
"routeId": "sa_ee7a554e21865e6fd3398b48",
"moleculeId": "sa_cd67ce42f230ef1a4063353c",
"parentId": "11430",
"isLeaf": true,
"molecule": {
"id": "sa_cd67ce42f230ef1a4063353c",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"smiles": "O=S(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11432",
"routeId": "sa_ee7a554e21865e6fd3398b48",
"moleculeId": "sa_00dacf66bc590cf5f6762c47",
"parentId": "11430",
"isLeaf": false,
"molecule": {
"id": "sa_00dacf66bc590cf5f6762c47",
"inchikey": "GSRNTVQAUOVZCB-UHFFFAOYSA-N",
"smiles": "CC(=O)Oc1cc(C)cc(C(=O)O)c1C"
},
"smiles": "CC(=O)Oc1cc(C)cc(C(=O)O)c1C",
"reactionStepId": "sa_2dd866db0b010db55bbd047e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050171038A1;0189;270939\",\"rsmi\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[OH:4][c:5]1[cH:6][c:7]([CH3:8])[cH:9][c:10]([C:11](=[O:12])[OH:13])[c:14]1[CH3:15]>CCCCCCC.Cc1ccccc1.c1ccncc1>[CH3:1][C:2](=[O:3])[O:4][c:5]1[cH:6][c:7]([CH3:8])[cH:9][c:10]([C:11](=[O:12])[OH:13])[c:14]1[CH3:15]\"},\"mapped_reaction_smiles\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[OH:4][c:5]1[cH:6][c:7]([CH3:8])[cH:9][c:10]([C:11](=[O:12])[OH:13])[c:14]1[CH3:15]>CCCCCCC.Cc1ccccc1.c1ccncc1>[CH3:1][C:2](=[O:3])[O:4][c:5]1[cH:6][c:7]([CH3:8])[cH:9][c:10]([C:11](=[O:12])[OH:13])[c:14]1[CH3:15]\"}",
"reactionStep": {
"id": "sa_2dd866db0b010db55bbd047e",
"reactionHash": "1193ca2fa3056559211fd6ce788f6fbea8e5045a9f89fec0366f2094d3f30848"
},
"children": [
{
"id": "11433",
"routeId": "sa_ee7a554e21865e6fd3398b48",
"moleculeId": "sa_cab1b8203bef67db586c907b",
"parentId": "11432",
"isLeaf": true,
"molecule": {
"id": "sa_cab1b8203bef67db586c907b",
"inchikey": "TUWYDGRWPNEWNJ-UHFFFAOYSA-N",
"smiles": "Cc1cc(O)c(C)c(C(=O)O)c1"
},
"smiles": "Cc1cc(O)c(C)c(C(=O)O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11434",
"routeId": "sa_ee7a554e21865e6fd3398b48",
"moleculeId": "sa_a7893fcf81826693d9b4bed4",
"parentId": "11432",
"isLeaf": true,
"molecule": {
"id": "sa_a7893fcf81826693d9b4bed4",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"smiles": "CC(=O)OC(C)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}