Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C1CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChiKey
HZUDTCVRIUEEQU-FQJIPJFPSA-N
Route Signature
ccd70a632e431769b80a57e49b7feff10264a63196b433da072d103e9a45aee5
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_10901a851efe1ca3c66da2ac",
"signature": "ccd70a632e431769b80a57e49b7feff10264a63196b433da072d103e9a45aee5",
"contentHash": "0bafd66791fdb663f8e3c800784da1dd827b7acbadc15a22c7002d27dc650bd8",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_8b82957035f09ce916167192",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-075/190",
"moleculeId": "sa_0eb3ae9e9928aa7b8c4711ae",
"smiles": "CN(C1CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_0eb3ae9e9928aa7b8c4711ae",
"inchikey": "HZUDTCVRIUEEQU-FQJIPJFPSA-N",
"smiles": "CN(C1CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18986",
"routeId": "sa_10901a851efe1ca3c66da2ac",
"moleculeId": "sa_0eb3ae9e9928aa7b8c4711ae",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_0eb3ae9e9928aa7b8c4711ae",
"inchikey": "HZUDTCVRIUEEQU-FQJIPJFPSA-N",
"smiles": "CN(C1CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"
},
"smiles": "CN(C1CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
"reactionStepId": "sa_b528d183670c078189f3bf03",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_b528d183670c078189f3bf03",
"reactionHash": "c89a3fb16e8071e0d7f955a01e113b163645d284fb34eff9792bb0f0facf9710"
},
"children": [
{
"id": "18987",
"routeId": "sa_10901a851efe1ca3c66da2ac",
"moleculeId": "sa_88443047855e73397b0015c2",
"parentId": "18986",
"isLeaf": false,
"molecule": {
"id": "sa_88443047855e73397b0015c2",
"inchikey": "SIHFFPMAENZEHO-CPDXTSBQSA-N",
"smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2NC1CC1"
},
"smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2NC1CC1",
"reactionStepId": "sa_4914a016f76fae662947cf2a",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_4914a016f76fae662947cf2a",
"reactionHash": "fbd9aa49b74285c9315f6b2e8741365065ae743b3a6677dcef23aaf956c6387d"
},
"children": [
{
"id": "18988",
"routeId": "sa_10901a851efe1ca3c66da2ac",
"moleculeId": "sa_03e591c656ab0b8125185227",
"parentId": "18987",
"isLeaf": false,
"molecule": {
"id": "sa_03e591c656ab0b8125185227",
"inchikey": "PLPLUMKFAJMBIN-BLQWBTBKSA-N",
"smiles": "C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=NC3CC3)CC[C@@H]12"
},
"smiles": "C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=NC3CC3)CC[C@@H]12",
"reactionStepId": "sa_6c5fe08112fcb1c12ec3e358",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_6c5fe08112fcb1c12ec3e358",
"reactionHash": "0517cee71d8b0dc540d7507d72a18a8149b19e4fff14c8623316da94cb2ac3d2"
},
"children": [
{
"id": "18989",
"routeId": "sa_10901a851efe1ca3c66da2ac",
"moleculeId": "sa_cc4a94b4b9d4b3d5db05c3c5",
"parentId": "18988",
"isLeaf": false,
"molecule": {
"id": "sa_cc4a94b4b9d4b3d5db05c3c5",
"inchikey": "FMGSKLZLMKYGDP-USOAJAOKSA-N",
"smiles": "C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12"
},
"smiles": "C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12",
"reactionStepId": "sa_f3848147a90363ab918d15ac",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_f3848147a90363ab918d15ac",
"reactionHash": "e7bf24f2f152847b134aab9c0d7390e7b766ff5c8db2d738e5d6f9d8a0c8558d"
},
"children": [
{
"id": "18990",
"routeId": "sa_10901a851efe1ca3c66da2ac",
"moleculeId": "sa_387f5e91a6524a42cb3767ca",
"parentId": "18989",
"isLeaf": true,
"molecule": {
"id": "sa_387f5e91a6524a42cb3767ca",
"inchikey": "GZOSMCIZMLWJML-VJLLXTKPSA-N",
"smiles": "C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12"
},
"smiles": "C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18991",
"routeId": "sa_10901a851efe1ca3c66da2ac",
"moleculeId": "sa_061a3efbe4d30c2cc87d48e7",
"parentId": "18989",
"isLeaf": true,
"molecule": {
"id": "sa_061a3efbe4d30c2cc87d48e7",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"smiles": "CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18992",
"routeId": "sa_10901a851efe1ca3c66da2ac",
"moleculeId": "sa_f7b02628c6b00fb9d50a0f6c",
"parentId": "18988",
"isLeaf": true,
"molecule": {
"id": "sa_f7b02628c6b00fb9d50a0f6c",
"inchikey": "HTJDQJBWANPRPF-UHFFFAOYSA-N",
"smiles": "NC1CC1"
},
"smiles": "NC1CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "18993",
"routeId": "sa_10901a851efe1ca3c66da2ac",
"moleculeId": "sa_fa48b0311f9ecb906b2132fe",
"parentId": "18986",
"isLeaf": true,
"molecule": {
"id": "sa_fa48b0311f9ecb906b2132fe",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"smiles": "C=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}