Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccn2cc(CO)n(-c3ccccc3)c(=O)c12
InChiKey
OFCYCVMJJLUXPZ-UHFFFAOYSA-N
Route Signature
452b9f7a1aea54cfc51d9ced61faead6f5f2bbe2161141a3728da4a51925002e
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_d4b256dd975115cfffc750ea",
"signature": "452b9f7a1aea54cfc51d9ced61faead6f5f2bbe2161141a3728da4a51925002e",
"contentHash": "d22829d9ae209e06ecaa7f4f44dcb4cc6016846f3142d699606a525fcd5e6004",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_37da3eaea5d0f499cd5a7828",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-136/190",
"moleculeId": "sa_a2229f2124114992e8ad5bf4",
"smiles": "Cc1ccn2cc(CO)n(-c3ccccc3)c(=O)c12",
"routeLength": 8,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_a2229f2124114992e8ad5bf4",
"inchikey": "OFCYCVMJJLUXPZ-UHFFFAOYSA-N",
"smiles": "Cc1ccn2cc(CO)n(-c3ccccc3)c(=O)c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19716",
"routeId": "sa_d4b256dd975115cfffc750ea",
"moleculeId": "sa_a2229f2124114992e8ad5bf4",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a2229f2124114992e8ad5bf4",
"inchikey": "OFCYCVMJJLUXPZ-UHFFFAOYSA-N",
"smiles": "Cc1ccn2cc(CO)n(-c3ccccc3)c(=O)c12"
},
"smiles": "Cc1ccn2cc(CO)n(-c3ccccc3)c(=O)c12",
"reactionStepId": "sa_20335e66b42febf815286179",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_20335e66b42febf815286179",
"reactionHash": "e43a55d6c77a83f0308e52a165776dbc2cc58ccd32d22af6f8fc62d0702131ae"
},
"children": [
{
"id": "19717",
"routeId": "sa_d4b256dd975115cfffc750ea",
"moleculeId": "sa_18188aebbf0708388e6c8f27",
"parentId": "19716",
"isLeaf": false,
"molecule": {
"id": "sa_18188aebbf0708388e6c8f27",
"inchikey": "RJHFUTVNDYHNJD-UHFFFAOYSA-N",
"smiles": "Cc1ccn2cc(CO[Si](C)(C)C(C)(C)C)n(-c3ccccc3)c(=O)c12"
},
"smiles": "Cc1ccn2cc(CO[Si](C)(C)C(C)(C)C)n(-c3ccccc3)c(=O)c12",
"reactionStepId": "sa_8384180df3d9bbe13962e6f7",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_8384180df3d9bbe13962e6f7",
"reactionHash": "6d060bfda6e7b7c8bacdb21fc82dc15ea6f1c1d1d83b7ae78acd1e7b96988fdb"
},
"children": [
{
"id": "19718",
"routeId": "sa_d4b256dd975115cfffc750ea",
"moleculeId": "sa_05364e99571ecb363666a42f",
"parentId": "19717",
"isLeaf": true,
"molecule": {
"id": "sa_05364e99571ecb363666a42f",
"inchikey": "HXITXNWTGFUOAU-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccccc1"
},
"smiles": "OB(O)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19719",
"routeId": "sa_d4b256dd975115cfffc750ea",
"moleculeId": "sa_3821ef7b3e27df240c90b5a0",
"parentId": "19717",
"isLeaf": false,
"molecule": {
"id": "sa_3821ef7b3e27df240c90b5a0",
"inchikey": "JNNYMIDSFGQLGL-UHFFFAOYSA-N",
"smiles": "Cc1ccn2cc(CO[Si](C)(C)C(C)(C)C)[nH]c(=O)c12"
},
"smiles": "Cc1ccn2cc(CO[Si](C)(C)C(C)(C)C)[nH]c(=O)c12",
"reactionStepId": "sa_10d57943d1d1025b050de28b",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_10d57943d1d1025b050de28b",
"reactionHash": "4cdd3e59e8d311f5d33e491ad644700ca161f072987f8a1ca53c664b855e397f"
},
"children": [
{
"id": "19720",
"routeId": "sa_d4b256dd975115cfffc750ea",
"moleculeId": "sa_1785e67b778eb91f7e04c15a",
"parentId": "19719",
"isLeaf": true,
"molecule": {
"id": "sa_1785e67b778eb91f7e04c15a",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"smiles": "CC(C)(C)[Si](C)(C)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19721",
"routeId": "sa_d4b256dd975115cfffc750ea",
"moleculeId": "sa_fc3c98a19793478f40b0399d",
"parentId": "19719",
"isLeaf": false,
"molecule": {
"id": "sa_fc3c98a19793478f40b0399d",
"inchikey": "ZKKJJEGRDAAICB-UHFFFAOYSA-N",
"smiles": "Cc1ccn2cc(CO)[nH]c(=O)c12"
},
"smiles": "Cc1ccn2cc(CO)[nH]c(=O)c12",
"reactionStepId": "sa_7f9b48bafb15264899bd493a",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_7f9b48bafb15264899bd493a",
"reactionHash": "d66f908090d31d2a2211317c8990b5445587cf39cfb2ef925bb96d1f7654ea53"
},
"children": [
{
"id": "19722",
"routeId": "sa_d4b256dd975115cfffc750ea",
"moleculeId": "sa_b8cf841ebdbe5d82b03169c4",
"parentId": "19721",
"isLeaf": false,
"molecule": {
"id": "sa_b8cf841ebdbe5d82b03169c4",
"inchikey": "IIHICPRHXPAIJV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cn2ccc(C)c2c(=O)[nH]1"
},
"smiles": "CCOC(=O)c1cn2ccc(C)c2c(=O)[nH]1",
"reactionStepId": "sa_5670fdd0c88369cc0d93002f",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_5670fdd0c88369cc0d93002f",
"reactionHash": "5ff350960a8417f55caa1efbefc80b60705abd0555a9634cf01418d9024aec51"
},
"children": [
{
"id": "19723",
"routeId": "sa_d4b256dd975115cfffc750ea",
"moleculeId": "sa_9bec273f4b867b18e939a0d7",
"parentId": "19722",
"isLeaf": false,
"molecule": {
"id": "sa_9bec273f4b867b18e939a0d7",
"inchikey": "DUBMYQXMBDELPZ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1NC(=O)c2c(C)ccn2C1OCC"
},
"smiles": "CCOC(=O)C1NC(=O)c2c(C)ccn2C1OCC",
"reactionStepId": "sa_9abbd4f6299b15ddc0e1ae6c",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_9abbd4f6299b15ddc0e1ae6c",
"reactionHash": "7d128a2cd62c70961a8c71f2f1dd63804e70c9d6e7533cd532711f02535509c9"
},
"children": [
{
"id": "19724",
"routeId": "sa_d4b256dd975115cfffc750ea",
"moleculeId": "sa_7b36482d65cb5483b7282d6b",
"parentId": "19723",
"isLeaf": false,
"molecule": {
"id": "sa_7b36482d65cb5483b7282d6b",
"inchikey": "ZLNMSHBIULVQPG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(N)C(OCC)n1ccc(C)c1C(=O)OC"
},
"smiles": "CCOC(=O)C(N)C(OCC)n1ccc(C)c1C(=O)OC",
"reactionStepId": "sa_fdbeb1698c0e12e8491ac335",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_fdbeb1698c0e12e8491ac335",
"reactionHash": "87b281752370882fed6df024c11264dbc3abda511f7c348f3cc2a9c2539baa7f"
},
"children": [
{
"id": "19725",
"routeId": "sa_d4b256dd975115cfffc750ea",
"moleculeId": "sa_867579ac37fd88b22a917d77",
"parentId": "19724",
"isLeaf": false,
"molecule": {
"id": "sa_867579ac37fd88b22a917d77",
"inchikey": "BEZCEEYJNWFHEW-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C(OCC)n1ccc(C)c1C(=O)OC)[N+](=O)[O-]"
},
"smiles": "CCOC(=O)C(C(OCC)n1ccc(C)c1C(=O)OC)[N+](=O)[O-]",
"reactionStepId": "sa_7a5a5b66cb7c7f8a42f204be",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_7a5a5b66cb7c7f8a42f204be",
"reactionHash": "f9ca0515f17df7fd1aef9690dc0aa73249138800f52b65b20786c47054206b46"
},
"children": [
{
"id": "19726",
"routeId": "sa_d4b256dd975115cfffc750ea",
"moleculeId": "sa_93c65d3d617b1b036ba680e7",
"parentId": "19725",
"isLeaf": true,
"molecule": {
"id": "sa_93c65d3d617b1b036ba680e7",
"inchikey": "NCRBAZRGVXAEOT-WAYWQWQTSA-N",
"smiles": "CCO/C=C(/C(=O)OCC)[N+](=O)[O-]"
},
"smiles": "CCO/C=C(/C(=O)OCC)[N+](=O)[O-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19727",
"routeId": "sa_d4b256dd975115cfffc750ea",
"moleculeId": "sa_b7b7496aeee47f5f14f43464",
"parentId": "19725",
"isLeaf": true,
"molecule": {
"id": "sa_b7b7496aeee47f5f14f43464",
"inchikey": "YYBQAWKPLZMZEU-UHFFFAOYSA-N",
"smiles": "COC(=O)c1[nH]ccc1C"
},
"smiles": "COC(=O)c1[nH]ccc1C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
}
]
}
]
}
]
}
}