Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2C=NO)cc1
InChiKey
BVUAHHHOJAWLEA-NYDSKATKSA-N
Route Signature
4b0ee1cd29096975dae3c9dfed8734896e913a29f0d6968bc0f0f0c4ee06286d
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzsyr00jpxvdd40c7t4ua",
"signature": "4b0ee1cd29096975dae3c9dfed8734896e913a29f0d6968bc0f0f0c4ee06286d",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisbzsyq00joxvddj2g2won6",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-046/190",
"moleculeId": "spbefd546w7yybb70fy4scm3",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "spbefd546w7yybb70fy4scm3",
"inchikey": "BVUAHHHOJAWLEA-NYDSKATKSA-N",
"smiles": "COC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2C=NO)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsyr00jqxvddidmv14ju",
"routeId": "cmisbzsyr00jpxvdd40c7t4ua",
"moleculeId": "spbefd546w7yybb70fy4scm3",
"parentId": null,
"reactionStepId": "v7sv25cbzz4dh98hr2go8dcz",
"isLeaf": false,
"molecule": {
"id": "spbefd546w7yybb70fy4scm3",
"inchikey": "BVUAHHHOJAWLEA-NYDSKATKSA-N",
"smiles": "COC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2C=NO)cc1"
},
"reactionStep": {
"id": "v7sv25cbzz4dh98hr2go8dcz",
"reactionHash": "7634531f7ee1b8988ae1a29d2bde62f98a3e98795960812d0eddaf5fc7ae283a",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsyr00jrxvddqpflg57n",
"routeId": "cmisbzsyr00jpxvdd40c7t4ua",
"moleculeId": "tux1nz8cpypjam4uqr1ddmvh",
"parentId": "cmisbzsyr00jqxvddidmv14ju",
"reactionStepId": "pttb6xsea3bzbp3erplp9puq",
"isLeaf": false,
"molecule": {
"id": "tux1nz8cpypjam4uqr1ddmvh",
"inchikey": "HQBBBMRHELUYGD-WGGBDISSSA-N",
"smiles": "COC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2C=O)cc1"
},
"reactionStep": {
"id": "pttb6xsea3bzbp3erplp9puq",
"reactionHash": "17d5b8f4d4d1c528e57d70b274571979114c97d9f4661be829dc2d501da61f03",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsyr00jtxvddgl8uheuw",
"routeId": "cmisbzsyr00jpxvdd40c7t4ua",
"moleculeId": "zlkbs0r51po56pfoef7xotqt",
"parentId": "cmisbzsyr00jrxvddqpflg57n",
"reactionStepId": "kpun6y3x3lloi6n3jfcjizjo",
"isLeaf": false,
"molecule": {
"id": "zlkbs0r51po56pfoef7xotqt",
"inchikey": "MNEPHLAIDPADGX-WGGBDISSSA-N",
"smiles": "COC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2CO)cc1"
},
"reactionStep": {
"id": "kpun6y3x3lloi6n3jfcjizjo",
"reactionHash": "6db38017da8c5983a78677e60f3c41df67ed4b0837a881960f6846b80ad9218b",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsyr00juxvddpwfl6a24",
"routeId": "cmisbzsyr00jpxvdd40c7t4ua",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisbzsyr00jtxvddgl8uheuw",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzsys00jvxvddkkcgfjz5",
"routeId": "cmisbzsyr00jpxvdd40c7t4ua",
"moleculeId": "cirvfrql6a04htdbqyx361bn",
"parentId": "cmisbzsyr00jtxvddgl8uheuw",
"reactionStepId": "rklhlgf2sma303xg60vkuu2i",
"isLeaf": false,
"molecule": {
"id": "cirvfrql6a04htdbqyx361bn",
"inchikey": "REAUUZQCYNXRHC-LXKSKSEUSA-N",
"smiles": "COC[C@H](C)COCc1ccc(C2(O)CCN(Cc3ccccc3)CC2CO)cc1"
},
"reactionStep": {
"id": "rklhlgf2sma303xg60vkuu2i",
"reactionHash": "b3d43ffb171170424fe04d1a9d81a746f4853bd337d1ebb4e502016a4ce580c4",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsys00jwxvdd1dtixbsj",
"routeId": "cmisbzsyr00jpxvdd40c7t4ua",
"moleculeId": "bmj3ipxc5a2ront60j3v4syc",
"parentId": "cmisbzsys00jvxvddkkcgfjz5",
"reactionStepId": "rqr1w1wkma5pvimcc5tkwb6k",
"isLeaf": false,
"molecule": {
"id": "bmj3ipxc5a2ront60j3v4syc",
"inchikey": "DABOQOSGXCTPOX-USWJFHICSA-N",
"smiles": "COC[C@H](C)COCc1ccc(C2(O)CCN(Cc3ccccc3)CC2COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1"
},
"reactionStep": {
"id": "rqr1w1wkma5pvimcc5tkwb6k",
"reactionHash": "4f9e6ea2589f60c676e78db841f113843bde8ab666839a8b712ebc7eed4633fb",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsys00jxxvddp1ypr7ws",
"routeId": "cmisbzsyr00jpxvdd40c7t4ua",
"moleculeId": "p2v4e1tfl1ym8q32vmh0rfbu",
"parentId": "cmisbzsys00jwxvdd1dtixbsj",
"reactionStepId": "pegpwt40aobie67xd8t4ck6p",
"isLeaf": false,
"molecule": {
"id": "p2v4e1tfl1ym8q32vmh0rfbu",
"inchikey": "RWPUBXVEDLEIPS-JTQLQIEISA-N",
"smiles": "COC[C@H](C)COCc1ccc(Br)cc1"
},
"reactionStep": {
"id": "pegpwt40aobie67xd8t4ck6p",
"reactionHash": "83976c3eee0b3fe6b3148581b4fa01ec65d02b585902437b0f229e82798d712f",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsys00jzxvddydzrc40j",
"routeId": "cmisbzsyr00jpxvdd40c7t4ua",
"moleculeId": "eltramjs6u3uoumj03xor0cj",
"parentId": "cmisbzsys00jxxvddp1ypr7ws",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "eltramjs6u3uoumj03xor0cj",
"inchikey": "VBZDXGATDYLXEZ-RXMQYKEDSA-N",
"smiles": "COC[C@H](C)CO"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzsys00k0xvddmkd7yr4h",
"routeId": "cmisbzsyr00jpxvdd40c7t4ua",
"moleculeId": "e8qzta14fxbqpceb9tns5gnp",
"parentId": "cmisbzsys00jxxvddp1ypr7ws",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "e8qzta14fxbqpceb9tns5gnp",
"inchikey": "BSIIGUGKOPPTPZ-UHFFFAOYSA-N",
"smiles": "ClCc1ccc(Br)cc1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzsys00jyxvddz1z6hymt",
"routeId": "cmisbzsyr00jpxvdd40c7t4ua",
"moleculeId": "ojceop5dl6lz9683bvk3p157",
"parentId": "cmisbzsys00jwxvdd1dtixbsj",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ojceop5dl6lz9683bvk3p157",
"inchikey": "XKHKBVKPGDXSPY-UHFFFAOYSA-N",
"smiles": "O=C1CCN(Cc2ccccc2)CC1COC(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
},
{
"id": "cmisbzsyr00jsxvddntn8x695",
"routeId": "cmisbzsyr00jpxvdd40c7t4ua",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisbzsyr00jqxvddidmv14ju",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"reactionStep": null,
"children": []
}
]
}
}