Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCN1C(=O)C2(CNC(=O)c3cc4c(cc32)OCO4)c2ccccc21
InChiKey
NAECDUFDXJDYAG-UHFFFAOYSA-N
Route Signature
a58bf0afa305b23d0cadebc1e505e8b9d44c390af7d252699a169f7a8503e6bd
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_0692f1f23513e448ec125439",
"signature": "a58bf0afa305b23d0cadebc1e505e8b9d44c390af7d252699a169f7a8503e6bd",
"contentHash": "811bd4595d9c21463e7fdd3cdc24f1e67ecb5e732d8d9d355eaba3e86393b170",
"length": 6,
"isConvergent": false
},
"target": {
"id": "sa_4b3ffd7b3084485acdff03e7",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-107/190",
"moleculeId": "sa_b38401365fd26aa2c7d50cb2",
"smiles": "CCCCCN1C(=O)C2(CNC(=O)c3cc4c(cc32)OCO4)c2ccccc21",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_b38401365fd26aa2c7d50cb2",
"inchikey": "NAECDUFDXJDYAG-UHFFFAOYSA-N",
"smiles": "CCCCCN1C(=O)C2(CNC(=O)c3cc4c(cc32)OCO4)c2ccccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19375",
"routeId": "sa_0692f1f23513e448ec125439",
"moleculeId": "sa_b38401365fd26aa2c7d50cb2",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_b38401365fd26aa2c7d50cb2",
"inchikey": "NAECDUFDXJDYAG-UHFFFAOYSA-N",
"smiles": "CCCCCN1C(=O)C2(CNC(=O)c3cc4c(cc32)OCO4)c2ccccc21"
},
"smiles": "CCCCCN1C(=O)C2(CNC(=O)c3cc4c(cc32)OCO4)c2ccccc21",
"reactionStepId": "sa_05222b926caefc23abae325f",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_05222b926caefc23abae325f",
"reactionHash": "3ed4c9a8dc9eb5ef2913826d92a545afacf80b825d597a042d880cfa5db8896f"
},
"children": [
{
"id": "19376",
"routeId": "sa_0692f1f23513e448ec125439",
"moleculeId": "sa_50a8f83dd89c267fbada1205",
"parentId": "19375",
"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": "19377",
"routeId": "sa_0692f1f23513e448ec125439",
"moleculeId": "sa_14780dcd5df1a22d72e024f4",
"parentId": "19375",
"isLeaf": false,
"molecule": {
"id": "sa_14780dcd5df1a22d72e024f4",
"inchikey": "UGTQLKHEIQMVBY-UHFFFAOYSA-N",
"smiles": "CCCCCN1C(=O)C2(CC(=O)c3cc4c(cc32)OCO4)c2ccccc21"
},
"smiles": "CCCCCN1C(=O)C2(CC(=O)c3cc4c(cc32)OCO4)c2ccccc21",
"reactionStepId": "sa_9b32ef74a8242bdc4d505376",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_9b32ef74a8242bdc4d505376",
"reactionHash": "d939638e0d800db70d2a5ffbb95545f483bbe0ff7082722d1cdf4d4996365a9e"
},
"children": [
{
"id": "19378",
"routeId": "sa_0692f1f23513e448ec125439",
"moleculeId": "sa_c42e147c3fcf49aa0a1be153",
"parentId": "19377",
"isLeaf": false,
"molecule": {
"id": "sa_c42e147c3fcf49aa0a1be153",
"inchikey": "ZWYNIVUTOLSLTD-UHFFFAOYSA-N",
"smiles": "CCCCCN1C(=O)C(CC(=O)O)(c2ccc3c(c2)OCO3)c2ccccc21"
},
"smiles": "CCCCCN1C(=O)C(CC(=O)O)(c2ccc3c(c2)OCO3)c2ccccc21",
"reactionStepId": "sa_0c1286ace8e2b00956e3ff54",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_0c1286ace8e2b00956e3ff54",
"reactionHash": "c8ab7ce1586fc1ce40c429cd5a4192e7fc7d22f6e9965e677f1293c5e1fd4143"
},
"children": [
{
"id": "19379",
"routeId": "sa_0692f1f23513e448ec125439",
"moleculeId": "sa_90456d9803598a789b4cb091",
"parentId": "19378",
"isLeaf": false,
"molecule": {
"id": "sa_90456d9803598a789b4cb091",
"inchikey": "BDOHZQWERPJXOY-UHFFFAOYSA-N",
"smiles": "CCCCCN1C(=O)C(CC(=O)OC)(c2ccc3c(c2)OCO3)c2ccccc21"
},
"smiles": "CCCCCN1C(=O)C(CC(=O)OC)(c2ccc3c(c2)OCO3)c2ccccc21",
"reactionStepId": "sa_5d4a4b46d2a5b509d4cebd09",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_5d4a4b46d2a5b509d4cebd09",
"reactionHash": "ae6f2c457250a0b258ae28e5d9b57f9faf59998c7f694e1faf4ca6185f2cf783"
},
"children": [
{
"id": "19380",
"routeId": "sa_0692f1f23513e448ec125439",
"moleculeId": "sa_3312609011fe6cb4c4473b66",
"parentId": "19379",
"isLeaf": false,
"molecule": {
"id": "sa_3312609011fe6cb4c4473b66",
"inchikey": "PWXPBRRUHDWZQV-UHFFFAOYSA-N",
"smiles": "CCCCCN1C(=O)C(c2ccc3c(c2)OCO3)c2ccccc21"
},
"smiles": "CCCCCN1C(=O)C(c2ccc3c(c2)OCO3)c2ccccc21",
"reactionStepId": "sa_38ffcea9875820a1391967ff",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_38ffcea9875820a1391967ff",
"reactionHash": "9aad7c9a0699108f7b9b09213e3a3e0a4e4197c476f7b048f59179e229588a98"
},
"children": [
{
"id": "19381",
"routeId": "sa_0692f1f23513e448ec125439",
"moleculeId": "sa_fc67c22f2f0ac7346e69605a",
"parentId": "19380",
"isLeaf": false,
"molecule": {
"id": "sa_fc67c22f2f0ac7346e69605a",
"inchikey": "OMQQRJJVQCYFKS-UHFFFAOYSA-N",
"smiles": "O=C1N(CCC2CC2)c2ccccc2C1(O)c1cc2c(cc1O)OCO2"
},
"smiles": "O=C1N(CCC2CC2)c2ccccc2C1(O)c1cc2c(cc1O)OCO2",
"reactionStepId": "sa_aaf22482b3f23885704aec3c",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_aaf22482b3f23885704aec3c",
"reactionHash": "d6f724962e01d944eddce754fbee443c07f3ad3a5531ccaebfebe1a23f68919f"
},
"children": [
{
"id": "19382",
"routeId": "sa_0692f1f23513e448ec125439",
"moleculeId": "sa_d5328bf727c166c27272d09b",
"parentId": "19381",
"isLeaf": true,
"molecule": {
"id": "sa_d5328bf727c166c27272d09b",
"inchikey": "LUSZGTFNYDARNI-UHFFFAOYSA-N",
"smiles": "Oc1ccc2c(c1)OCO2"
},
"smiles": "Oc1ccc2c(c1)OCO2",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19383",
"routeId": "sa_0692f1f23513e448ec125439",
"moleculeId": "sa_b2631d3e3e66b4af5f7e4f85",
"parentId": "19381",
"isLeaf": true,
"molecule": {
"id": "sa_b2631d3e3e66b4af5f7e4f85",
"inchikey": "QKNGUJYKRIKPLW-UHFFFAOYSA-N",
"smiles": "O=C1C(=O)N(CCC2CC2)c2ccccc21"
},
"smiles": "O=C1C(=O)N(CCC2CC2)c2ccccc21",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "19384",
"routeId": "sa_0692f1f23513e448ec125439",
"moleculeId": "sa_d6971278542e932ae568b29f",
"parentId": "19379",
"isLeaf": true,
"molecule": {
"id": "sa_d6971278542e932ae568b29f",
"inchikey": "YDCHPLOFQATIDS-UHFFFAOYSA-N",
"smiles": "COC(=O)CBr"
},
"smiles": "COC(=O)CBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}