Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(C)c(CC(=O)O)c(OC(F)F)c1
InChiKey
SIGUZHYDQNYRIP-UHFFFAOYSA-N
Route Signature
217b25767606d102ed13c17701491a781eac755f009aaf8f6b3b3a84d2c6b572
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_ee1a174de839820554575394",
"signature": "217b25767606d102ed13c17701491a781eac755f009aaf8f6b3b3a84d2c6b572",
"contentHash": "d6050a5a7de891d11adb30880d75cb753d4f9cd7d3dba825665d4103f2fdd06d",
"length": 5,
"isConvergent": false
},
"target": {
"id": "sa_973f375e4dcf6213801814b3",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-01405",
"moleculeId": "sa_7547425d40b557a59742c424",
"smiles": "Cc1cc(C)c(CC(=O)O)c(OC(F)F)c1",
"routeLength": 5,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_7547425d40b557a59742c424",
"inchikey": "SIGUZHYDQNYRIP-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)c(CC(=O)O)c(OC(F)F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "14310",
"routeId": "sa_ee1a174de839820554575394",
"moleculeId": "sa_7547425d40b557a59742c424",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_7547425d40b557a59742c424",
"inchikey": "SIGUZHYDQNYRIP-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)c(CC(=O)O)c(OC(F)F)c1"
},
"smiles": "Cc1cc(C)c(CC(=O)O)c(OC(F)F)c1",
"reactionStepId": "sa_80bd7a32e9d60a092dd6fd42",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20030045432A1;0857;61467\",\"rsmi\":\"CC(C)(C)[OH:13].[CH3:1][c:2]1[cH:3][c:4]([O:5][CH:6]([F:7])[F:8])[c:9]([CH2:10][CH:11]=[O:12])[c:14]([CH3:15])[cH:16]1>CC=C(C)C.CCOC(C)=O.O.O=P(O)(O)O.[Na+].[Na+].[O-][Cl+]O>[CH3:1][c:2]1[cH:3][c:4]([O:5][CH:6]([F:7])[F:8])[c:9]([CH2:10][C:11](=[O:12])[OH:13])[c:14]([CH3:15])[cH:16]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)[OH:13].[CH3:1][c:2]1[cH:3][c:4]([O:5][CH:6]([F:7])[F:8])[c:9]([CH2:10][CH:11]=[O:12])[c:14]([CH3:15])[cH:16]1>CC=C(C)C.CCOC(C)=O.O.O=P(O)(O)O.[Na+].[Na+].[O-][Cl+]O>[CH3:1][c:2]1[cH:3][c:4]([O:5][CH:6]([F:7])[F:8])[c:9]([CH2:10][C:11](=[O:12])[OH:13])[c:14]([CH3:15])[cH:16]1\"}",
"reactionStep": {
"id": "sa_80bd7a32e9d60a092dd6fd42",
"reactionHash": "a6e7946b2996ca2a8120eab59bfb3621ed0d9825378a4af380b282159b58450c"
},
"children": [
{
"id": "14311",
"routeId": "sa_ee1a174de839820554575394",
"moleculeId": "sa_339f109b29d21e95632a74f6",
"parentId": "14310",
"isLeaf": true,
"molecule": {
"id": "sa_339f109b29d21e95632a74f6",
"inchikey": "DKGAVHZHDRPRBM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)O"
},
"smiles": "CC(C)(C)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14312",
"routeId": "sa_ee1a174de839820554575394",
"moleculeId": "sa_3b6f4a3dcc1e080470f94b4a",
"parentId": "14310",
"isLeaf": false,
"molecule": {
"id": "sa_3b6f4a3dcc1e080470f94b4a",
"inchikey": "MVZFZTNKKPACOT-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)c(CC=O)c(OC(F)F)c1"
},
"smiles": "Cc1cc(C)c(CC=O)c(OC(F)F)c1",
"reactionStepId": "sa_d6da70c3a3134e65a340dc10",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20030045432A1;0854;61466\",\"rsmi\":\"C=[CH:11][CH2:10][c:9]1[c:4]([O:5][CH:6]([F:7])[F:8])[cH:3][c:2]([CH3:1])[cH:15][c:13]1[CH3:14].O=[O+][O-:12]>ClCCl>[CH3:1][c:2]1[cH:3][c:4]([O:5][CH:6]([F:7])[F:8])[c:9]([CH2:10][CH:11]=[O:12])[c:13]([CH3:14])[cH:15]1\"},\"mapped_reaction_smiles\":\"C=[CH:11][CH2:10][c:9]1[c:4]([O:5][CH:6]([F:7])[F:8])[cH:3][c:2]([CH3:1])[cH:15][c:13]1[CH3:14].O=[O+][O-:12]>ClCCl>[CH3:1][c:2]1[cH:3][c:4]([O:5][CH:6]([F:7])[F:8])[c:9]([CH2:10][CH:11]=[O:12])[c:13]([CH3:14])[cH:15]1\"}",
"reactionStep": {
"id": "sa_d6da70c3a3134e65a340dc10",
"reactionHash": "1003621e503796ed821bd6836d4e66bdd703c335bfb5c70d0eb186db47acd412"
},
"children": [
{
"id": "14313",
"routeId": "sa_ee1a174de839820554575394",
"moleculeId": "sa_cb58c81338c5a87818e562bb",
"parentId": "14312",
"isLeaf": false,
"molecule": {
"id": "sa_cb58c81338c5a87818e562bb",
"inchikey": "ALHNXZWJMGMHLD-UHFFFAOYSA-N",
"smiles": "C=CCc1c(C)cc(C)cc1OC(F)F"
},
"smiles": "C=CCc1c(C)cc(C)cc1OC(F)F",
"reactionStepId": "sa_c05131b6704a73f35fa96d93",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20030045432A1;0851;61465\",\"rsmi\":\"Cl[CH:7]([F:8])[F:9].[CH2:1]=[CH:2][CH2:3][c:4]1[c:5]([OH:6])[cH:10][c:11]([CH3:12])[cH:13][c:14]1[CH3:15]>CCCC[N+](CCCC)(CCCC)CCCC.Cc1ccccc1.O.Br.[Na+].O>[CH2:1]=[CH:2][CH2:3][c:4]1[c:5]([O:6][CH:7]([F:8])[F:9])[cH:10][c:11]([CH3:12])[cH:13][c:14]1[CH3:15]\"},\"mapped_reaction_smiles\":\"Cl[CH:7]([F:8])[F:9].[CH2:1]=[CH:2][CH2:3][c:4]1[c:5]([OH:6])[cH:10][c:11]([CH3:12])[cH:13][c:14]1[CH3:15]>CCCC[N+](CCCC)(CCCC)CCCC.Cc1ccccc1.O.Br.[Na+].O>[CH2:1]=[CH:2][CH2:3][c:4]1[c:5]([O:6][CH:7]([F:8])[F:9])[cH:10][c:11]([CH3:12])[cH:13][c:14]1[CH3:15]\"}",
"reactionStep": {
"id": "sa_c05131b6704a73f35fa96d93",
"reactionHash": "62ad3737d06532db958b34867b384a6290e4104deeae8e34b3a310f308df56b7"
},
"children": [
{
"id": "14314",
"routeId": "sa_ee1a174de839820554575394",
"moleculeId": "sa_6d6e5f266ad1ffbae27d2c13",
"parentId": "14313",
"isLeaf": false,
"molecule": {
"id": "sa_6d6e5f266ad1ffbae27d2c13",
"inchikey": "VJBNTMUSFMRWSH-UHFFFAOYSA-N",
"smiles": "C=CCc1c(C)cc(C)cc1O"
},
"smiles": "C=CCc1c(C)cc(C)cc1O",
"reactionStepId": "sa_d7982d76d38f70ad39ae66df",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20030045432A1;0848;61464\",\"rsmi\":\"[CH2:1]=[CH:2][CH2:3][O:6][c:5]1[cH:4][c:11]([CH3:12])[cH:10][c:8]([CH3:9])[cH:7]1>Cc1cc(C)cc(C)c1>[CH2:1]=[CH:2][CH2:3][c:4]1[c:5]([OH:6])[cH:7][c:8]([CH3:9])[cH:10][c:11]1[CH3:12]\"},\"mapped_reaction_smiles\":\"[CH2:1]=[CH:2][CH2:3][O:6][c:5]1[cH:4][c:11]([CH3:12])[cH:10][c:8]([CH3:9])[cH:7]1>Cc1cc(C)cc(C)c1>[CH2:1]=[CH:2][CH2:3][c:4]1[c:5]([OH:6])[cH:7][c:8]([CH3:9])[cH:10][c:11]1[CH3:12]\"}",
"reactionStep": {
"id": "sa_d7982d76d38f70ad39ae66df",
"reactionHash": "cb91f9110759ad3efa58dc23acc4b9da9d95a17aba8b387b6f22c8bbce783b84"
},
"children": [
{
"id": "14315",
"routeId": "sa_ee1a174de839820554575394",
"moleculeId": "sa_fa0fcc3045c8b3d8fbed1cc7",
"parentId": "14314",
"isLeaf": false,
"molecule": {
"id": "sa_fa0fcc3045c8b3d8fbed1cc7",
"inchikey": "ZCWJFWKKNDSYFY-UHFFFAOYSA-N",
"smiles": "C=CCOc1cc(C)cc(C)c1"
},
"smiles": "C=CCOc1cc(C)cc(C)c1",
"reactionStepId": "sa_7721e9a872e4071741ef423c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20030045432A1;0845;61463\",\"rsmi\":\"Br[CH2:3][CH:2]=[CH2:1].[OH:4][c:5]1[cH:6][c:7]([CH3:8])[cH:9][c:10]([CH3:11])[cH:12]1>CC(C)=O.O=C(O)O.[K+].[K+]>[CH2:1]=[CH:2][CH2:3][O:4][c:5]1[cH:6][c:7]([CH3:8])[cH:9][c:10]([CH3:11])[cH:12]1\"},\"mapped_reaction_smiles\":\"Br[CH2:3][CH:2]=[CH2:1].[OH:4][c:5]1[cH:6][c:7]([CH3:8])[cH:9][c:10]([CH3:11])[cH:12]1>CC(C)=O.O=C(O)O.[K+].[K+]>[CH2:1]=[CH:2][CH2:3][O:4][c:5]1[cH:6][c:7]([CH3:8])[cH:9][c:10]([CH3:11])[cH:12]1\"}",
"reactionStep": {
"id": "sa_7721e9a872e4071741ef423c",
"reactionHash": "2b8848786c63a87f2f133997439a7d58ab43694edc8905c9cc7cb17e9790826a"
},
"children": [
{
"id": "14316",
"routeId": "sa_ee1a174de839820554575394",
"moleculeId": "sa_4f7394b6924d2d72cdf188f6",
"parentId": "14315",
"isLeaf": true,
"molecule": {
"id": "sa_4f7394b6924d2d72cdf188f6",
"inchikey": "BHELZAPQIKSEDF-UHFFFAOYSA-N",
"smiles": "C=CCBr"
},
"smiles": "C=CCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14317",
"routeId": "sa_ee1a174de839820554575394",
"moleculeId": "sa_86e319e248945c45a7410114",
"parentId": "14315",
"isLeaf": true,
"molecule": {
"id": "sa_86e319e248945c45a7410114",
"inchikey": "TUAMRELNJMMDMT-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)cc(O)c1"
},
"smiles": "Cc1cc(C)cc(O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "14318",
"routeId": "sa_ee1a174de839820554575394",
"moleculeId": "sa_9fb3693dd82f8754813d4318",
"parentId": "14313",
"isLeaf": true,
"molecule": {
"id": "sa_9fb3693dd82f8754813d4318",
"inchikey": "VOPWNXZWBYDODV-UHFFFAOYSA-N",
"smiles": "FC(F)Cl"
},
"smiles": "FC(F)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "14319",
"routeId": "sa_ee1a174de839820554575394",
"moleculeId": "sa_b7fca47917403333b4aa2ef7",
"parentId": "14312",
"isLeaf": true,
"molecule": {
"id": "sa_b7fca47917403333b4aa2ef7",
"inchikey": "CBENFWSGALASAD-UHFFFAOYSA-N",
"smiles": "O=[O+][O-]"
},
"smiles": "O=[O+][O-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}