Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)CC1CC1)C(=O)N1C[C@H](Oc3nc(-c4ccccn4)nc4ccsc34)C[C@H]1C(=O)N2
InChiKey
PLUJQBDWFBRIDQ-NJZLHPKYSA-N
Route Signature
01580e934a537ce34654baf358240c5556a82b6edbde4b017b3a0ae4a901ec56
Synthesis route with 9 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_b1c783ae078044b0ed47e781",
"signature": "01580e934a537ce34654baf358240c5556a82b6edbde4b017b3a0ae4a901ec56",
"contentHash": "afc4c53c8b46aa8fffbe5f5c4a720996fd919ea67d3eca5acbaed07fddfdedd0",
"length": 9,
"isConvergent": false
},
"target": {
"id": "sa_f56ad4a9dc49ff3b2c1dca5f",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-099/190",
"moleculeId": "sa_8cb7e5fcc30cee7931ccb086",
"smiles": "COC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)CC1CC1)C(=O)N1C[C@H](Oc3nc(-c4ccccn4)nc4ccsc34)C[C@H]1C(=O)N2",
"routeLength": 9,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_8cb7e5fcc30cee7931ccb086",
"inchikey": "PLUJQBDWFBRIDQ-NJZLHPKYSA-N",
"smiles": "COC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)CC1CC1)C(=O)N1C[C@H](Oc3nc(-c4ccccn4)nc4ccsc34)C[C@H]1C(=O)N2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19270",
"routeId": "sa_b1c783ae078044b0ed47e781",
"moleculeId": "sa_8cb7e5fcc30cee7931ccb086",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_8cb7e5fcc30cee7931ccb086",
"inchikey": "PLUJQBDWFBRIDQ-NJZLHPKYSA-N",
"smiles": "COC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)CC1CC1)C(=O)N1C[C@H](Oc3nc(-c4ccccn4)nc4ccsc34)C[C@H]1C(=O)N2"
},
"smiles": "COC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)CC1CC1)C(=O)N1C[C@H](Oc3nc(-c4ccccn4)nc4ccsc34)C[C@H]1C(=O)N2",
"reactionStepId": "sa_c8c518c630e2c03ce6d308b6",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_c8c518c630e2c03ce6d308b6",
"reactionHash": "43b38f366345ea6a7f3d34c2e7fe7472a616baad60871574140daaf1951e8ac8"
},
"children": [
{
"id": "19271",
"routeId": "sa_b1c783ae078044b0ed47e781",
"moleculeId": "sa_07f09b312cbc7f9b0915310d",
"parentId": "19270",
"isLeaf": true,
"molecule": {
"id": "sa_07f09b312cbc7f9b0915310d",
"inchikey": "KVVDRQDTODKIJD-UHFFFAOYSA-N",
"smiles": "O=C(O)CC1CC1"
},
"smiles": "O=C(O)CC1CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19272",
"routeId": "sa_b1c783ae078044b0ed47e781",
"moleculeId": "sa_d5bdb6135c36c99c094e87d9",
"parentId": "19270",
"isLeaf": false,
"molecule": {
"id": "sa_d5bdb6135c36c99c094e87d9",
"inchikey": "YMXKZUXXGLGAON-NRECPGEOSA-N",
"smiles": "COC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](N)C(=O)N1C[C@H](Oc3nc(-c4ccccn4)nc4ccsc34)C[C@H]1C(=O)N2"
},
"smiles": "COC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](N)C(=O)N1C[C@H](Oc3nc(-c4ccccn4)nc4ccsc34)C[C@H]1C(=O)N2",
"reactionStepId": "sa_e595786ebdb035d4eb500f78",
"template": null,
"metadata": null,
"reactionStep": {
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"reactionHash": "8b05897d2571e9488a83e75b955a278a8ad6268157a1a5f377896dd5ac091593"
},
"children": [
{
"id": "19273",
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"moleculeId": "sa_23ffb24a8706cb0366fea090",
"parentId": "19272",
"isLeaf": false,
"molecule": {
"id": "sa_23ffb24a8706cb0366fea090",
"inchikey": "HJBHPZLGAYEOLC-DDARVJAYSA-N",
"smiles": "COC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc3nc(-c4ccccn4)nc4ccsc34)C[C@H]1C(=O)N2"
},
"smiles": "COC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc3nc(-c4ccccn4)nc4ccsc34)C[C@H]1C(=O)N2",
"reactionStepId": "sa_9b4656c41f3a7a1294bc4b94",
"template": null,
"metadata": null,
"reactionStep": {
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"reactionHash": "944f9357870e2962a3d6e6320fac5bcdcabb9ffd33ca1981467cead902b008f0"
},
"children": [
{
"id": "19274",
"routeId": "sa_b1c783ae078044b0ed47e781",
"moleculeId": "sa_e8bb7d84ae9b36f1fe98af0c",
"parentId": "19273",
"isLeaf": false,
"molecule": {
"id": "sa_e8bb7d84ae9b36f1fe98af0c",
"inchikey": "GDYAOMSBTRJCOO-LDQZHNCJSA-N",
"smiles": "C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2nc(-c3ccccn3)nc3ccsc23)C[C@H]1C(=O)N[C@]1(C(=O)OC)C[C@H]1C=C"
},
"smiles": "C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2nc(-c3ccccn3)nc3ccsc23)C[C@H]1C(=O)N[C@]1(C(=O)OC)C[C@H]1C=C",
"reactionStepId": "sa_dbb73f3340af197f11c0e4ea",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_dbb73f3340af197f11c0e4ea",
"reactionHash": "9ab8aee4b515a6c8c8600dde78149e5f02be689db1630ff9319e8a2f6bf637fc"
},
"children": [
{
"id": "19275",
"routeId": "sa_b1c783ae078044b0ed47e781",
"moleculeId": "sa_185a72f17c6911b411e92d07",
"parentId": "19274",
"isLeaf": false,
"molecule": {
"id": "sa_185a72f17c6911b411e92d07",
"inchikey": "YKZYYARERLZPEU-NNKAPNPISA-N",
"smiles": "C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccccn3)nc3ccsc23)CN1)C(=O)OC"
},
"smiles": "C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccccn3)nc3ccsc23)CN1)C(=O)OC",
"reactionStepId": "sa_41861fa4dd13eca3e3277ac3",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_41861fa4dd13eca3e3277ac3",
"reactionHash": "30a51d3d84284ab6dc8eae235090cc02836dd954e74cee176c059f530408efcb"
},
"children": [
{
"id": "19276",
"routeId": "sa_b1c783ae078044b0ed47e781",
"moleculeId": "sa_9bed5c268552b1ad60ded4a9",
"parentId": "19275",
"isLeaf": false,
"molecule": {
"id": "sa_9bed5c268552b1ad60ded4a9",
"inchikey": "JYSNBMZYNGBICO-TXMYXSAPSA-N",
"smiles": "C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccccn3)nc3ccsc23)CN1C(=O)OC(C)(C)C)C(=O)OC"
},
"smiles": "C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccccn3)nc3ccsc23)CN1C(=O)OC(C)(C)C)C(=O)OC",
"reactionStepId": "sa_d1d97980925b60ce423e694f",
"template": null,
"metadata": null,
"reactionStep": {
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"reactionHash": "fc6ba44bb8df6e152cac5cdd389a3ff0299cd36a300cb8fa30a76af048575ddd"
},
"children": [
{
"id": "19277",
"routeId": "sa_b1c783ae078044b0ed47e781",
"moleculeId": "sa_33932c129e2844b90edb9322",
"parentId": "19276",
"isLeaf": false,
"molecule": {
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"inchikey": "FQLGFQBVHZGJSW-DOMZBBRYSA-N",
"smiles": "CC(C)(C)OC(=O)N1C[C@H](Oc2nc(-c3ccccn3)nc3ccsc23)C[C@H]1C(=O)O"
},
"smiles": "CC(C)(C)OC(=O)N1C[C@H](Oc2nc(-c3ccccn3)nc3ccsc23)C[C@H]1C(=O)O",
"reactionStepId": "sa_a8612490d3552715f89527ad",
"template": null,
"metadata": null,
"reactionStep": {
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"reactionHash": "a969afad3198ac5965758dc0d9dd293bcbc7a431ff776c9e1fcea28189c1e54f"
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"children": [
{
"id": "19278",
"routeId": "sa_b1c783ae078044b0ed47e781",
"moleculeId": "sa_3d67e0f98e7090cb45e683c3",
"parentId": "19277",
"isLeaf": false,
"molecule": {
"id": "sa_3d67e0f98e7090cb45e683c3",
"inchikey": "BJRYABHUMDPFSQ-CJNGLKHVSA-N",
"smiles": "COC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccccn3)nc3ccsc23)CN1C(=O)OC(C)(C)C"
},
"smiles": "COC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccccn3)nc3ccsc23)CN1C(=O)OC(C)(C)C",
"reactionStepId": "sa_40462d3cf7be3f03371917b7",
"template": null,
"metadata": null,
"reactionStep": {
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"reactionHash": "8a92cf3098e14072359c53ec91ce7315193c92d1d8c2bd1d732edcb2f598498d"
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"children": [
{
"id": "19279",
"routeId": "sa_b1c783ae078044b0ed47e781",
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"molecule": {
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"inchikey": "DWCBCVJWTVCTHM-UHFFFAOYSA-N",
"smiles": "Oc1nc(-c2ccccn2)nc2ccsc12"
},
"smiles": "Oc1nc(-c2ccccn2)nc2ccsc12",
"reactionStepId": "sa_e30ce701c50aa4344e2a29b5",
"template": null,
"metadata": null,
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"children": [
{
"id": "19280",
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"parentId": "19279",
"isLeaf": true,
"molecule": {
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"inchikey": "FFNVQNRYTPFDDP-UHFFFAOYSA-N",
"smiles": "N#Cc1ccccn1"
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"smiles": "N#Cc1ccccn1",
"reactionStepId": null,
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{
"id": "19281",
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"molecule": {
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"inchikey": "TWEQNZZOOFKOER-UHFFFAOYSA-N",
"smiles": "COC(=O)c1sccc1N"
},
"smiles": "COC(=O)c1sccc1N",
"reactionStepId": null,
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]
},
{
"id": "19282",
"routeId": "sa_b1c783ae078044b0ed47e781",
"moleculeId": "sa_eb079fc585fecfd704882c46",
"parentId": "19278",
"isLeaf": true,
"molecule": {
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"inchikey": "MZMNEDXVUJLQAF-YUMQZZPRSA-N",
"smiles": "COC(=O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C"
},
"smiles": "COC(=O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
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}
]
}
]
},
{
"id": "19283",
"routeId": "sa_b1c783ae078044b0ed47e781",
"moleculeId": "sa_79edf4d716cd17592dc71bb4",
"parentId": "19276",
"isLeaf": true,
"molecule": {
"id": "sa_79edf4d716cd17592dc71bb4",
"inchikey": "HEPZUSCSZCGDFO-IYSWYEEDSA-N",
"smiles": "C=C[C@@H]1C[C@]1(N)C(=O)OC"
},
"smiles": "C=C[C@@H]1C[C@]1(N)C(=O)OC",
"reactionStepId": null,
"template": null,
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}
]
}
]
},
{
"id": "19284",
"routeId": "sa_b1c783ae078044b0ed47e781",
"moleculeId": "sa_26c0e0128a4aeeb74c3f2b49",
"parentId": "19274",
"isLeaf": true,
"molecule": {
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"inchikey": "ZVCMWNFQYIQWSY-NSHDSACASA-N",
"smiles": "C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O"
},
"smiles": "C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O",
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}
]
}
]
}
]
}
]
}
}