Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)NC[C@H]1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N1C(=O)OCc1ccccc1
InChiKey
PFERTBDBWZTHQN-QUCCMNQESA-N
Route Signature
8d6204889e5578ad4bc660ddef6a86edc87653471ee4f1f39a34a7e8554eccf3
Synthesis route with 9 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_e28a37dc52bdc389c36096d6",
"signature": "8d6204889e5578ad4bc660ddef6a86edc87653471ee4f1f39a34a7e8554eccf3",
"contentHash": "324905ea50ac32e0a7745f012412e725c10448732288671e09383752da2477cb",
"length": 9,
"isConvergent": false
},
"target": {
"id": "sa_57926677b44bbb88b42347b7",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-096/190",
"moleculeId": "sa_d8a4805ddb90616424d40c2d",
"smiles": "CC(=O)NC[C@H]1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N1C(=O)OCc1ccccc1",
"routeLength": 9,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_d8a4805ddb90616424d40c2d",
"inchikey": "PFERTBDBWZTHQN-QUCCMNQESA-N",
"smiles": "CC(=O)NC[C@H]1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N1C(=O)OCc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19228",
"routeId": "sa_e28a37dc52bdc389c36096d6",
"moleculeId": "sa_d8a4805ddb90616424d40c2d",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_d8a4805ddb90616424d40c2d",
"inchikey": "PFERTBDBWZTHQN-QUCCMNQESA-N",
"smiles": "CC(=O)NC[C@H]1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N1C(=O)OCc1ccccc1"
},
"smiles": "CC(=O)NC[C@H]1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N1C(=O)OCc1ccccc1",
"reactionStepId": "sa_5ddb377fea35cdf8b74308da",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_5ddb377fea35cdf8b74308da",
"reactionHash": "1dae2821421665f3841b2fc4f5e46f96f5fd9f6e9b09a331be8d386047294c66"
},
"children": [
{
"id": "19229",
"routeId": "sa_e28a37dc52bdc389c36096d6",
"moleculeId": "sa_3233e721be3116d35114dec2",
"parentId": "19228",
"isLeaf": false,
"molecule": {
"id": "sa_3233e721be3116d35114dec2",
"inchikey": "KPEFKPAGZXVDKN-AEFFLSMTSA-N",
"smiles": "NC[C@H]1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N1C(=O)OCc1ccccc1"
},
"smiles": "NC[C@H]1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N1C(=O)OCc1ccccc1",
"reactionStepId": "sa_4c3ff5a32aed3f541aad9b31",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_4c3ff5a32aed3f541aad9b31",
"reactionHash": "dbc3d75ccdd3847edd665995aaff50be429acc7093df984673cc1b9ea61b6ff1"
},
"children": [
{
"id": "19230",
"routeId": "sa_e28a37dc52bdc389c36096d6",
"moleculeId": "sa_f8df78501be91e3f921e5783",
"parentId": "19229",
"isLeaf": false,
"molecule": {
"id": "sa_f8df78501be91e3f921e5783",
"inchikey": "SYXMWFJCIUJVHU-AEFFLSMTSA-N",
"smiles": "[N-]=[N+]=NC[C@H]1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N1C(=O)OCc1ccccc1"
},
"smiles": "[N-]=[N+]=NC[C@H]1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N1C(=O)OCc1ccccc1",
"reactionStepId": "sa_d96af3b8d22a744667069ca0",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_d96af3b8d22a744667069ca0",
"reactionHash": "fc0688e5b3803eaa066d48eb5fc9d3d46b984213165bfd11373ce9b9d8f4f3cc"
},
"children": [
{
"id": "19231",
"routeId": "sa_e28a37dc52bdc389c36096d6",
"moleculeId": "sa_50a8f83dd89c267fbada1205",
"parentId": "19230",
"isLeaf": true,
"molecule": {
"id": "sa_50a8f83dd89c267fbada1205",
"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"smiles": "[N-]=[N+]=[N-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19232",
"routeId": "sa_e28a37dc52bdc389c36096d6",
"moleculeId": "sa_61ce676cf2cbb1ffb02a0218",
"parentId": "19230",
"isLeaf": false,
"molecule": {
"id": "sa_61ce676cf2cbb1ffb02a0218",
"inchikey": "YCDSFZRLPLJKGM-MJGOQNOKSA-N",
"smiles": "CS(=O)(=O)OC[C@H]1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N1C(=O)OCc1ccccc1"
},
"smiles": "CS(=O)(=O)OC[C@H]1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N1C(=O)OCc1ccccc1",
"reactionStepId": "sa_5e44400bfc3dfadd60fe4ae0",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_5e44400bfc3dfadd60fe4ae0",
"reactionHash": "4c9b576a37a274b15e05f861b20a8b6d1c1a1b519ed5d38abff2550c090940bb"
},
"children": [
{
"id": "19233",
"routeId": "sa_e28a37dc52bdc389c36096d6",
"moleculeId": "sa_b25afb2c381e2848e5e6c358",
"parentId": "19232",
"isLeaf": false,
"molecule": {
"id": "sa_b25afb2c381e2848e5e6c358",
"inchikey": "NXQQXHASBWWADL-AEFFLSMTSA-N",
"smiles": "O=C(Nc1cccc(OC(F)(F)F)c1)[C@@H]1CC[C@H](CO)N1C(=O)OCc1ccccc1"
},
"smiles": "O=C(Nc1cccc(OC(F)(F)F)c1)[C@@H]1CC[C@H](CO)N1C(=O)OCc1ccccc1",
"reactionStepId": "sa_30b63ee8d2b8a3bed9208809",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_30b63ee8d2b8a3bed9208809",
"reactionHash": "bfaeb57c07e40f4d1e74647b1e7c7cea4d23854564e497adbc9f832168cd4e8b"
},
"children": [
{
"id": "19234",
"routeId": "sa_e28a37dc52bdc389c36096d6",
"moleculeId": "sa_1514403cfb4a58c3c6f69a71",
"parentId": "19233",
"isLeaf": true,
"molecule": {
"id": "sa_1514403cfb4a58c3c6f69a71",
"inchikey": "HSDAJNMJOMSNEV-UHFFFAOYSA-N",
"smiles": "O=C(Cl)OCc1ccccc1"
},
"smiles": "O=C(Cl)OCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19235",
"routeId": "sa_e28a37dc52bdc389c36096d6",
"moleculeId": "sa_630bac987b584d4954c26f0e",
"parentId": "19233",
"isLeaf": false,
"molecule": {
"id": "sa_630bac987b584d4954c26f0e",
"inchikey": "ZBLXRRQDTXHTEJ-KOLCDFICSA-N",
"smiles": "O=C(Nc1cccc(OC(F)(F)F)c1)[C@@H]1CC[C@H](CO)N1"
},
"smiles": "O=C(Nc1cccc(OC(F)(F)F)c1)[C@@H]1CC[C@H](CO)N1",
"reactionStepId": "sa_0170ca9737225541dd841685",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_0170ca9737225541dd841685",
"reactionHash": "f7c8cc0407ea0d6b83354d3fba5c741db67f26d059190a759a753eae8275b969"
},
"children": [
{
"id": "19236",
"routeId": "sa_e28a37dc52bdc389c36096d6",
"moleculeId": "sa_9859427c32089b9910f50064",
"parentId": "19235",
"isLeaf": false,
"molecule": {
"id": "sa_9859427c32089b9910f50064",
"inchikey": "RBHJLEFOZGLQAE-AEFFLSMTSA-N",
"smiles": "O=C(Nc1cccc(OC(F)(F)F)c1)[C@@H]1CC[C@H](CO)N1Cc1ccccc1"
},
"smiles": "O=C(Nc1cccc(OC(F)(F)F)c1)[C@@H]1CC[C@H](CO)N1Cc1ccccc1",
"reactionStepId": "sa_ddd0b8f74696910faf48378e",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_ddd0b8f74696910faf48378e",
"reactionHash": "605a3d90dda02026eef377ab86eab355138cb8e255618e1a3e0d7e29413e1387"
},
"children": [
{
"id": "19237",
"routeId": "sa_e28a37dc52bdc389c36096d6",
"moleculeId": "sa_8fa217afeed0de2c3923a529",
"parentId": "19236",
"isLeaf": false,
"molecule": {
"id": "sa_8fa217afeed0de2c3923a529",
"inchikey": "VDEMHSJKTAJNPR-RBUKOAKNSA-N",
"smiles": "CCOC(=O)[C@H]1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N1Cc1ccccc1"
},
"smiles": "CCOC(=O)[C@H]1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N1Cc1ccccc1",
"reactionStepId": "sa_c44f6b327fbfaa2d7d1fdd8d",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_c44f6b327fbfaa2d7d1fdd8d",
"reactionHash": "491d3458517b0e65e35f436a205a2e2f26f3e1dd35c3d7fd79a2a1cfe672fd92"
},
"children": [
{
"id": "19238",
"routeId": "sa_e28a37dc52bdc389c36096d6",
"moleculeId": "sa_41104e29c116a92a54242598",
"parentId": "19237",
"isLeaf": false,
"molecule": {
"id": "sa_41104e29c116a92a54242598",
"inchikey": "LYSIHBBDEZQRJU-QWHCGFSZSA-N",
"smiles": "CCOC(=O)[C@H]1CC[C@@H](C(=O)O)N1Cc1ccccc1"
},
"smiles": "CCOC(=O)[C@H]1CC[C@@H](C(=O)O)N1Cc1ccccc1",
"reactionStepId": "sa_27a2c2b0d148046e7f68ef78",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_27a2c2b0d148046e7f68ef78",
"reactionHash": "d3ea703da846a74dfa3e84a42e14746e4dbfdb6cf2a889ac949846721847a6d7"
},
"children": [
{
"id": "19239",
"routeId": "sa_e28a37dc52bdc389c36096d6",
"moleculeId": "sa_ae3588a67f64535544350e6d",
"parentId": "19238",
"isLeaf": true,
"molecule": {
"id": "sa_ae3588a67f64535544350e6d",
"inchikey": "LDUSEIANLSWKPY-GASCZTMLSA-N",
"smiles": "CCOC(=O)[C@H]1CC[C@@H](C(=O)OCC)N1Cc1ccccc1"
},
"smiles": "CCOC(=O)[C@H]1CC[C@@H](C(=O)OCC)N1Cc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19240",
"routeId": "sa_e28a37dc52bdc389c36096d6",
"moleculeId": "sa_3b935056ed1a627fbabfc18d",
"parentId": "19237",
"isLeaf": true,
"molecule": {
"id": "sa_3b935056ed1a627fbabfc18d",
"inchikey": "SADHVOSOZBAAGL-UHFFFAOYSA-N",
"smiles": "Nc1cccc(OC(F)(F)F)c1"
},
"smiles": "Nc1cccc(OC(F)(F)F)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
},
{
"id": "19241",
"routeId": "sa_e28a37dc52bdc389c36096d6",
"moleculeId": "sa_d2a31ea58046b00856f61ca5",
"parentId": "19232",
"isLeaf": true,
"molecule": {
"id": "sa_d2a31ea58046b00856f61ca5",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"smiles": "CS(=O)(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "19242",
"routeId": "sa_e28a37dc52bdc389c36096d6",
"moleculeId": "sa_7992c61d309177eaaf95fc6b",
"parentId": "19228",
"isLeaf": true,
"molecule": {
"id": "sa_7992c61d309177eaaf95fc6b",
"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"smiles": "CC(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}