Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=[N+]([O-])c1ccc(OC2(S(=O)(=O)c3ccccc3)CC2)nc1Cl
InChiKey
WRHQUABEKNTDOV-UHFFFAOYSA-N
Route Signature
7c983f8dc119eba9d49ec5ce3534afe2683681eb09eb29c802bc21527ba53c20
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_001d1336eb5390cd8766ecea",
"signature": "7c983f8dc119eba9d49ec5ce3534afe2683681eb09eb29c802bc21527ba53c20",
"contentHash": "a267748175db29399403e771d511f71dba14e67550c1d6650830323933f0adc3",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_7ee45d623dbafa41506cacf3",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-012/190",
"moleculeId": "sa_8e146f1b745852c4394de76b",
"smiles": "O=[N+]([O-])c1ccc(OC2(S(=O)(=O)c3ccccc3)CC2)nc1Cl",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_8e146f1b745852c4394de76b",
"inchikey": "WRHQUABEKNTDOV-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(OC2(S(=O)(=O)c3ccccc3)CC2)nc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18202",
"routeId": "sa_001d1336eb5390cd8766ecea",
"moleculeId": "sa_8e146f1b745852c4394de76b",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_8e146f1b745852c4394de76b",
"inchikey": "WRHQUABEKNTDOV-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(OC2(S(=O)(=O)c3ccccc3)CC2)nc1Cl"
},
"smiles": "O=[N+]([O-])c1ccc(OC2(S(=O)(=O)c3ccccc3)CC2)nc1Cl",
"reactionStepId": "sa_b556b38d1f2fabe8ec3542ae",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_b556b38d1f2fabe8ec3542ae",
"reactionHash": "7b42e98f84bfc8e036417040a427b1a12a6c9d683365e59235c7d9407998f082"
},
"children": [
{
"id": "18203",
"routeId": "sa_001d1336eb5390cd8766ecea",
"moleculeId": "sa_292aab804b3670e84ce954f3",
"parentId": "18202",
"isLeaf": true,
"molecule": {
"id": "sa_292aab804b3670e84ce954f3",
"inchikey": "NHQDETIJWKXCTC-UHFFFAOYSA-N",
"smiles": "O=C(OO)c1cccc(Cl)c1"
},
"smiles": "O=C(OO)c1cccc(Cl)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18204",
"routeId": "sa_001d1336eb5390cd8766ecea",
"moleculeId": "sa_617f917d089c8421fac4b4d7",
"parentId": "18202",
"isLeaf": false,
"molecule": {
"id": "sa_617f917d089c8421fac4b4d7",
"inchikey": "PKHQNXVDRMHGPI-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(OC2(Sc3ccccc3)CC2)nc1Cl"
},
"smiles": "O=[N+]([O-])c1ccc(OC2(Sc3ccccc3)CC2)nc1Cl",
"reactionStepId": "sa_52a25764cfee478c960e0b76",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_52a25764cfee478c960e0b76",
"reactionHash": "c841c59239953b2504b8c71c49acf35c81842b346ee16b0132a3fce52d7aed21"
},
"children": [
{
"id": "18205",
"routeId": "sa_001d1336eb5390cd8766ecea",
"moleculeId": "sa_b18665e5ebf12be85badb5be",
"parentId": "18204",
"isLeaf": false,
"molecule": {
"id": "sa_b18665e5ebf12be85badb5be",
"inchikey": "AYRKHOMHAFKXFZ-UHFFFAOYSA-N",
"smiles": "IC1(Sc2ccccc2)CC1"
},
"smiles": "IC1(Sc2ccccc2)CC1",
"reactionStepId": "sa_97765a762166ee733f9e9d59",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_97765a762166ee733f9e9d59",
"reactionHash": "fb10a78070571f2b5bf47c48506be70675895d6c910f99e24b0097f1f58f4ad8"
},
"children": [
{
"id": "18206",
"routeId": "sa_001d1336eb5390cd8766ecea",
"moleculeId": "sa_e0a6dc663dcf837255678d0a",
"parentId": "18205",
"isLeaf": true,
"molecule": {
"id": "sa_e0a6dc663dcf837255678d0a",
"inchikey": "LQZMLBORDGWNPD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1I"
},
"smiles": "O=C1CCC(=O)N1I",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18207",
"routeId": "sa_001d1336eb5390cd8766ecea",
"moleculeId": "sa_858530f10240d42a47a6d14a",
"parentId": "18205",
"isLeaf": true,
"molecule": {
"id": "sa_858530f10240d42a47a6d14a",
"inchikey": "YIBKCPJOFAUAKY-UHFFFAOYSA-N",
"smiles": "c1ccc(SC2CC2)cc1"
},
"smiles": "c1ccc(SC2CC2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18208",
"routeId": "sa_001d1336eb5390cd8766ecea",
"moleculeId": "sa_d3a9c43bc74d5fa7e29da346",
"parentId": "18204",
"isLeaf": true,
"molecule": {
"id": "sa_d3a9c43bc74d5fa7e29da346",
"inchikey": "DOWNGLMVNBZIBG-UHFFFAOYSA-N",
"smiles": "O=c1ccc([N+](=O)[O-])c(Cl)[nH]1"
},
"smiles": "O=[N+]([O-])c1ccc(O)nc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18209",
"routeId": "sa_001d1336eb5390cd8766ecea",
"moleculeId": "sa_106b35b8a76bbe73829a0a69",
"parentId": "18202",
"isLeaf": true,
"molecule": {
"id": "sa_106b35b8a76bbe73829a0a69",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"smiles": "O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}