Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc([C@H]4CC[C@H](N5CCN(C)CC5)CC4)c4c3C(=O)N(C)C4)n2)c(OC)c1)OCC
InChiKey
HZOFIHCVZSUCBZ-DIVCQZSQSA-N
Route Signature
d45630838f0908d8dba377faeaef3b3f58394e6571382df1d11d86bb16ee243f
Synthesis route with 5 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_a862abd4ebb5cb3f6d17d412",
"signature": "d45630838f0908d8dba377faeaef3b3f58394e6571382df1d11d86bb16ee243f",
"contentHash": "555f26e48a4c53e81c7c4502e73d71ab53436b261a58cdaf9f41050eb0ad1ded",
"length": 5,
"isConvergent": true
},
"target": {
"id": "sa_e43d2d44fae2d8cb0e38dbfd",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-088/190",
"moleculeId": "sa_f7b985b0e465dd26f5a5ecff",
"smiles": "CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc([C@H]4CC[C@H](N5CCN(C)CC5)CC4)c4c3C(=O)N(C)C4)n2)c(OC)c1)OCC",
"routeLength": 5,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_f7b985b0e465dd26f5a5ecff",
"inchikey": "HZOFIHCVZSUCBZ-DIVCQZSQSA-N",
"smiles": "CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc([C@H]4CC[C@H](N5CCN(C)CC5)CC4)c4c3C(=O)N(C)C4)n2)c(OC)c1)OCC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19123",
"routeId": "sa_a862abd4ebb5cb3f6d17d412",
"moleculeId": "sa_f7b985b0e465dd26f5a5ecff",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_f7b985b0e465dd26f5a5ecff",
"inchikey": "HZOFIHCVZSUCBZ-DIVCQZSQSA-N",
"smiles": "CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc([C@H]4CC[C@H](N5CCN(C)CC5)CC4)c4c3C(=O)N(C)C4)n2)c(OC)c1)OCC"
},
"smiles": "CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc([C@H]4CC[C@H](N5CCN(C)CC5)CC4)c4c3C(=O)N(C)C4)n2)c(OC)c1)OCC",
"reactionStepId": "sa_cf693460494636a12281c446",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_cf693460494636a12281c446",
"reactionHash": "b2cc075070bbd5a54b9330d386982cfaa166440ae47d7cc28786604e7cfd4eb2"
},
"children": [
{
"id": "19124",
"routeId": "sa_a862abd4ebb5cb3f6d17d412",
"moleculeId": "sa_f971f4ea2be013e2029ce633",
"parentId": "19123",
"isLeaf": false,
"molecule": {
"id": "sa_f971f4ea2be013e2029ce633",
"inchikey": "REWINMHXZNBIEO-UHFFFAOYSA-N",
"smiles": "CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)c(OC)c1)OCC"
},
"smiles": "CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)c(OC)c1)OCC",
"reactionStepId": "sa_a4bdc07a07326b84e099fdca",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_a4bdc07a07326b84e099fdca",
"reactionHash": "ec9f8d4745d87c27717801a093d299a7f6c7312684e4b9d3ed8e864c12192b90"
},
"children": [
{
"id": "19125",
"routeId": "sa_a862abd4ebb5cb3f6d17d412",
"moleculeId": "sa_fc23b1ea3eefbfb7429b73a3",
"parentId": "19124",
"isLeaf": false,
"molecule": {
"id": "sa_fc23b1ea3eefbfb7429b73a3",
"inchikey": "DNNDDLFRUBPDQH-UHFFFAOYSA-N",
"smiles": "CCOP(=O)(Cc1ccc(N)c(OC)c1)OCC"
},
"smiles": "CCOP(=O)(Cc1ccc(N)c(OC)c1)OCC",
"reactionStepId": "sa_5ba9a480b65d91acad3d3de2",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_5ba9a480b65d91acad3d3de2",
"reactionHash": "3f236500baa2cebe92ddd624c6887f718de8170261d1a0c49dc967de76604127"
},
"children": [
{
"id": "19126",
"routeId": "sa_a862abd4ebb5cb3f6d17d412",
"moleculeId": "sa_8bd0971511fd786932670fbe",
"parentId": "19125",
"isLeaf": false,
"molecule": {
"id": "sa_8bd0971511fd786932670fbe",
"inchikey": "UUYZRMJSFVQJAD-UHFFFAOYSA-N",
"smiles": "CCOP(=O)(Cc1ccc([N+](=O)[O-])c(OC)c1)OCC"
},
"smiles": "CCOP(=O)(Cc1ccc([N+](=O)[O-])c(OC)c1)OCC",
"reactionStepId": "sa_54a24a6957e9ed5d1a7c7420",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_54a24a6957e9ed5d1a7c7420",
"reactionHash": "1d2e62da18acb439d8a3e62bea2232bc733f51608dac42b2981a9a4ee38a4a73"
},
"children": [
{
"id": "19127",
"routeId": "sa_a862abd4ebb5cb3f6d17d412",
"moleculeId": "sa_89f1484a9c859438eeae3e6a",
"parentId": "19126",
"isLeaf": true,
"molecule": {
"id": "sa_89f1484a9c859438eeae3e6a",
"inchikey": "BDZBKCUKTQZUTL-UHFFFAOYSA-N",
"smiles": "CCOP(OCC)OCC"
},
"smiles": "CCOP(OCC)OCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19128",
"routeId": "sa_a862abd4ebb5cb3f6d17d412",
"moleculeId": "sa_bab5dd6d296309224e058acc",
"parentId": "19126",
"isLeaf": true,
"molecule": {
"id": "sa_bab5dd6d296309224e058acc",
"inchikey": "ZDMISTLJKQDGTB-UHFFFAOYSA-N",
"smiles": "COc1cc(CBr)ccc1[N+](=O)[O-]"
},
"smiles": "COc1cc(CBr)ccc1[N+](=O)[O-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "19129",
"routeId": "sa_a862abd4ebb5cb3f6d17d412",
"moleculeId": "sa_6618a17c8488772ec4285ea8",
"parentId": "19124",
"isLeaf": true,
"molecule": {
"id": "sa_6618a17c8488772ec4285ea8",
"inchikey": "IDRUEHMBFUJKAK-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1cnc(Cl)nc1Cl"
},
"smiles": "FC(F)(F)c1cnc(Cl)nc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19130",
"routeId": "sa_a862abd4ebb5cb3f6d17d412",
"moleculeId": "sa_28bc0483e1cf7ebc0cada072",
"parentId": "19123",
"isLeaf": false,
"molecule": {
"id": "sa_28bc0483e1cf7ebc0cada072",
"inchikey": "WXURPYNOWOYQFD-SHTZXODSSA-N",
"smiles": "CN1CCN([C@H]2CC[C@H](c3ccc(N)c4c3CN(C)C4=O)CC2)CC1"
},
"smiles": "CN1CCN([C@H]2CC[C@H](c3ccc(N)c4c3CN(C)C4=O)CC2)CC1",
"reactionStepId": "sa_cedfb55c2e416106fd5ce9c9",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_cedfb55c2e416106fd5ce9c9",
"reactionHash": "b5ad6ad9d83c782ad90e468f5317062cd47f6f2441b56f35a8c961c845ec9629"
},
"children": [
{
"id": "19131",
"routeId": "sa_a862abd4ebb5cb3f6d17d412",
"moleculeId": "sa_fe342cbc91cd7b580e220bcc",
"parentId": "19130",
"isLeaf": false,
"molecule": {
"id": "sa_fe342cbc91cd7b580e220bcc",
"inchikey": "DYSJKPUEAHZKGZ-UHFFFAOYSA-N",
"smiles": "CN1Cc2c(C3CCC(=O)CC3)ccc(N)c2C1=O"
},
"smiles": "CN1Cc2c(C3CCC(=O)CC3)ccc(N)c2C1=O",
"reactionStepId": "sa_4605cbba352f91269e56a725",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_4605cbba352f91269e56a725",
"reactionHash": "cdafec5a280c47b9221d1b1c3379333727d87233cee7645ad7d5c532deafde77"
},
"children": [
{
"id": "19132",
"routeId": "sa_a862abd4ebb5cb3f6d17d412",
"moleculeId": "sa_f227502c64cbef22e9b7a714",
"parentId": "19131",
"isLeaf": false,
"molecule": {
"id": "sa_f227502c64cbef22e9b7a714",
"inchikey": "KNNJJOFCCMJQQX-UHFFFAOYSA-N",
"smiles": "CN1Cc2c(C3CCC4(CC3)OCCO4)ccc(N)c2C1=O"
},
"smiles": "CN1Cc2c(C3CCC4(CC3)OCCO4)ccc(N)c2C1=O",
"reactionStepId": "sa_d2ab66ab78356dfb33c3696f",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_d2ab66ab78356dfb33c3696f",
"reactionHash": "db85919a32245615ab40436453ca4bd51d0e01cbfa61d96b7dae470c03d27d98"
},
"children": [
{
"id": "19133",
"routeId": "sa_a862abd4ebb5cb3f6d17d412",
"moleculeId": "sa_0532fd7da39104550ae1be9f",
"parentId": "19132",
"isLeaf": false,
"molecule": {
"id": "sa_0532fd7da39104550ae1be9f",
"inchikey": "INSCKGGSKJRJAA-UHFFFAOYSA-N",
"smiles": "CN1Cc2c(C3=CCC4(CC3)OCCO4)ccc(N)c2C1=O"
},
"smiles": "CN1Cc2c(C3=CCC4(CC3)OCCO4)ccc(N)c2C1=O",
"reactionStepId": "sa_edbb721bb504ecad0878e34a",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_edbb721bb504ecad0878e34a",
"reactionHash": "56fa3e80e437516ea5171d196486cbeeae6001b281621a13d7f01d5366f46816"
},
"children": [
{
"id": "19134",
"routeId": "sa_a862abd4ebb5cb3f6d17d412",
"moleculeId": "sa_623f4fbe1323d2f8c8535003",
"parentId": "19133",
"isLeaf": true,
"molecule": {
"id": "sa_623f4fbe1323d2f8c8535003",
"inchikey": "HNICQRGHCAJOPK-UHFFFAOYSA-N",
"smiles": "CN1Cc2c(Br)ccc(N)c2C1=O"
},
"smiles": "CN1Cc2c(Br)ccc(N)c2C1=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19135",
"routeId": "sa_a862abd4ebb5cb3f6d17d412",
"moleculeId": "sa_a42cd22533ac676acfaad735",
"parentId": "19133",
"isLeaf": true,
"molecule": {
"id": "sa_a42cd22533ac676acfaad735",
"inchikey": "JCHWHOHZZYWUMP-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(C2=CCC3(CC2)OCCO3)OC1(C)C"
},
"smiles": "CC1(C)OB(C2=CCC3(CC2)OCCO3)OC1(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "19136",
"routeId": "sa_a862abd4ebb5cb3f6d17d412",
"moleculeId": "sa_513cbf1b8d13aff0b62eb838",
"parentId": "19130",
"isLeaf": true,
"molecule": {
"id": "sa_513cbf1b8d13aff0b62eb838",
"inchikey": "PVOAHINGSUIXLS-UHFFFAOYSA-N",
"smiles": "CN1CCNCC1"
},
"smiles": "CN1CCNCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}