Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Oc1ccc2c3c(ccc2c1)Cc1ccccc1OC3c1ccc(OCCN2CCCCC2)cc1
InChiKey
NTNZFSOMJVOEQO-UHFFFAOYSA-N
Route Signature
2658bd5c6f08774f38bbf622e0e3d1b14411af932e6f6ac0c489810980b5dca2
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_b87d31633941df68736272f9",
"signature": "2658bd5c6f08774f38bbf622e0e3d1b14411af932e6f6ac0c489810980b5dca2",
"contentHash": "6efa044c54f78ef42aecdaf35e3806d62dc9179e5c3f6069963e29e44e5c8470",
"length": 6,
"isConvergent": false
},
"target": {
"id": "sa_3a9a6f37fc026ef4eb187ff1",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-057/190",
"moleculeId": "sa_d9676ac68929bafcdd587275",
"smiles": "Oc1ccc2c3c(ccc2c1)Cc1ccccc1OC3c1ccc(OCCN2CCCCC2)cc1",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_d9676ac68929bafcdd587275",
"inchikey": "NTNZFSOMJVOEQO-UHFFFAOYSA-N",
"smiles": "Oc1ccc2c3c(ccc2c1)Cc1ccccc1OC3c1ccc(OCCN2CCCCC2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18763",
"routeId": "sa_b87d31633941df68736272f9",
"moleculeId": "sa_d9676ac68929bafcdd587275",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_d9676ac68929bafcdd587275",
"inchikey": "NTNZFSOMJVOEQO-UHFFFAOYSA-N",
"smiles": "Oc1ccc2c3c(ccc2c1)Cc1ccccc1OC3c1ccc(OCCN2CCCCC2)cc1"
},
"smiles": "Oc1ccc2c3c(ccc2c1)Cc1ccccc1OC3c1ccc(OCCN2CCCCC2)cc1",
"reactionStepId": "sa_5c7249b5bfa5b3384364bb65",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_5c7249b5bfa5b3384364bb65",
"reactionHash": "757d151613b8b54d819f6940f1491a3dab3ea9922832075251da5a854cbddf25"
},
"children": [
{
"id": "18764",
"routeId": "sa_b87d31633941df68736272f9",
"moleculeId": "sa_4d9a69a22d83d7356e72cad4",
"parentId": "18763",
"isLeaf": false,
"molecule": {
"id": "sa_4d9a69a22d83d7356e72cad4",
"inchikey": "GQRGGNLYJUOFHS-UHFFFAOYSA-N",
"smiles": "Oc1ccc2c(C(O)c3ccc(OCCN4CCCCC4)cc3)c(Cc3ccccc3O)ccc2c1"
},
"smiles": "Oc1ccc2c(C(O)c3ccc(OCCN4CCCCC4)cc3)c(Cc3ccccc3O)ccc2c1",
"reactionStepId": "sa_fad9f46588e53f37993eee44",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_fad9f46588e53f37993eee44",
"reactionHash": "76b7090f4bd6f5307cfbcf0c0639538fe0bb5cd7eb8c135ade9f48c988973ea7"
},
"children": [
{
"id": "18765",
"routeId": "sa_b87d31633941df68736272f9",
"moleculeId": "sa_ff51fecc32c6d6835cbf0a7e",
"parentId": "18764",
"isLeaf": false,
"molecule": {
"id": "sa_ff51fecc32c6d6835cbf0a7e",
"inchikey": "IIPDONMFNPBYEQ-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(Cc2ccccc2O)ccc2cc(O)ccc12"
},
"smiles": "O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(Cc2ccccc2O)ccc2cc(O)ccc12",
"reactionStepId": "sa_5f924d1bf8cbf3454fcf348d",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_5f924d1bf8cbf3454fcf348d",
"reactionHash": "d23123b065a7cecb87b90e59e6305f0aabc0d181575b4b7d57d409e0b6e858aa"
},
"children": [
{
"id": "18766",
"routeId": "sa_b87d31633941df68736272f9",
"moleculeId": "sa_0343c5e88f977229771e66d5",
"parentId": "18765",
"isLeaf": false,
"molecule": {
"id": "sa_0343c5e88f977229771e66d5",
"inchikey": "DUTPWKNJFBHIRJ-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(Cc3ccccc3OC)ccc2c1"
},
"smiles": "COc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(Cc3ccccc3OC)ccc2c1",
"reactionStepId": "sa_3014afb7f339a61f060c238a",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_3014afb7f339a61f060c238a",
"reactionHash": "ac7e900790964dda9f5ef19724bf41c4ba9e18038932206a877923e3257a6de6"
},
"children": [
{
"id": "18767",
"routeId": "sa_b87d31633941df68736272f9",
"moleculeId": "sa_f477ac3d1114c142bc431dfd",
"parentId": "18766",
"isLeaf": false,
"molecule": {
"id": "sa_f477ac3d1114c142bc431dfd",
"inchikey": "NRYGAMONUCJCGF-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(OS(=O)(=O)C(F)(F)F)ccc2c1"
},
"smiles": "COc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(OS(=O)(=O)C(F)(F)F)ccc2c1",
"reactionStepId": "sa_be682136038ec6fcaff68163",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_be682136038ec6fcaff68163",
"reactionHash": "546bdf3d081ffa355be7ba93ef01be01f9dbae61448f4eecd450153f67135a46"
},
"children": [
{
"id": "18768",
"routeId": "sa_b87d31633941df68736272f9",
"moleculeId": "sa_f58b7de4af4e2e1f3fcae26f",
"parentId": "18767",
"isLeaf": true,
"molecule": {
"id": "sa_f58b7de4af4e2e1f3fcae26f",
"inchikey": "GRGCWBWNLSTIEN-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)C(F)(F)F"
},
"smiles": "O=S(=O)(Cl)C(F)(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18769",
"routeId": "sa_b87d31633941df68736272f9",
"moleculeId": "sa_dd9beefe496d41cc76c002be",
"parentId": "18767",
"isLeaf": false,
"molecule": {
"id": "sa_dd9beefe496d41cc76c002be",
"inchikey": "USYODWQBJGRLLF-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(O)ccc2c1"
},
"smiles": "COc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(O)ccc2c1",
"reactionStepId": "sa_5766e040007d671b590cbbe9",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_5766e040007d671b590cbbe9",
"reactionHash": "8728814d1b011ad85508a90d0c0fa07c715e2751b06017db857f3c19012570be"
},
"children": [
{
"id": "18770",
"routeId": "sa_b87d31633941df68736272f9",
"moleculeId": "sa_40852a8890248f18819cdc37",
"parentId": "18769",
"isLeaf": true,
"molecule": {
"id": "sa_40852a8890248f18819cdc37",
"inchikey": "AHKDVDYNDXGFPP-UHFFFAOYSA-N",
"smiles": "COc1ccc2cc(OC)ccc2c1"
},
"smiles": "COc1ccc2cc(OC)ccc2c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18771",
"routeId": "sa_b87d31633941df68736272f9",
"moleculeId": "sa_8c87154fdd5dca5f82234a7d",
"parentId": "18769",
"isLeaf": true,
"molecule": {
"id": "sa_8c87154fdd5dca5f82234a7d",
"inchikey": "QGKJLTUHTANSOU-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccc(OCCN2CCCCC2)cc1"
},
"smiles": "O=C(Cl)c1ccc(OCCN2CCCCC2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "18772",
"routeId": "sa_b87d31633941df68736272f9",
"moleculeId": "sa_4f7324475cf9b483f9f87276",
"parentId": "18766",
"isLeaf": true,
"molecule": {
"id": "sa_4f7324475cf9b483f9f87276",
"inchikey": "QKYIGHFPUPOVOE-UHFFFAOYSA-N",
"smiles": "COc1ccccc1[CH2][Zn+]"
},
"smiles": "COc1ccccc1[CH2][Zn+]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}