Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc2nc(-c3ccc(OC)c(F)c3)nc(C(=O)NC(CO)Cc3c[nH]c4cccnc34)c2c1
InChiKey
UGKXQLDRNCBBGQ-UHFFFAOYSA-N
Route Signature
35bd5f2b5057009565f9a05d3cd4179262df7150ae0c315b9ee6ad4681364f28
Synthesis route with 5 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_0b47e6695d346cfd2bd61b79",
"signature": "35bd5f2b5057009565f9a05d3cd4179262df7150ae0c315b9ee6ad4681364f28",
"contentHash": "613ebe2aa870e7093e983c53b4100eedaa0750c676486729543fae4612bcf9b1",
"length": 5,
"isConvergent": true
},
"target": {
"id": "sa_b6247430f110c121808e234d",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-016/190",
"moleculeId": "sa_59c59f91306627971ea3b568",
"smiles": "COc1ccc2nc(-c3ccc(OC)c(F)c3)nc(C(=O)NC(CO)Cc3c[nH]c4cccnc34)c2c1",
"routeLength": 5,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_59c59f91306627971ea3b568",
"inchikey": "UGKXQLDRNCBBGQ-UHFFFAOYSA-N",
"smiles": "COc1ccc2nc(-c3ccc(OC)c(F)c3)nc(C(=O)NC(CO)Cc3c[nH]c4cccnc34)c2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18232",
"routeId": "sa_0b47e6695d346cfd2bd61b79",
"moleculeId": "sa_59c59f91306627971ea3b568",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_59c59f91306627971ea3b568",
"inchikey": "UGKXQLDRNCBBGQ-UHFFFAOYSA-N",
"smiles": "COc1ccc2nc(-c3ccc(OC)c(F)c3)nc(C(=O)NC(CO)Cc3c[nH]c4cccnc34)c2c1"
},
"smiles": "COc1ccc2nc(-c3ccc(OC)c(F)c3)nc(C(=O)NC(CO)Cc3c[nH]c4cccnc34)c2c1",
"reactionStepId": "sa_174b275845e4caa1a742f590",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_174b275845e4caa1a742f590",
"reactionHash": "596b0424ed2b12b383c2ed1898831d6190fce67993136242ffb6301c9a9f6aab"
},
"children": [
{
"id": "18233",
"routeId": "sa_0b47e6695d346cfd2bd61b79",
"moleculeId": "sa_bdf0034cd75aa7d0130a2fbb",
"parentId": "18232",
"isLeaf": false,
"molecule": {
"id": "sa_bdf0034cd75aa7d0130a2fbb",
"inchikey": "MKKNOFAPGWTHNA-UHFFFAOYSA-N",
"smiles": "COc1ccc2nc(-c3ccc(OC)c(F)c3)nc(C(=O)O)c2c1"
},
"smiles": "COc1ccc2nc(-c3ccc(OC)c(F)c3)nc(C(=O)O)c2c1",
"reactionStepId": "sa_96f568753f99aaf0007f661c",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_96f568753f99aaf0007f661c",
"reactionHash": "f2b7b6d2305f09c7a42aee1a1a3894323c9b4e335ec21af2f12c75ecab1348d2"
},
"children": [
{
"id": "18234",
"routeId": "sa_0b47e6695d346cfd2bd61b79",
"moleculeId": "sa_5fddbf1134e4349511849e73",
"parentId": "18233",
"isLeaf": false,
"molecule": {
"id": "sa_5fddbf1134e4349511849e73",
"inchikey": "NNSQYUZQJREJMQ-UHFFFAOYSA-N",
"smiles": "COc1ccc(NC(=O)c2ccc(OC)c(F)c2)c(C(=O)C(=O)O)c1"
},
"smiles": "COc1ccc(NC(=O)c2ccc(OC)c(F)c2)c(C(=O)C(=O)O)c1",
"reactionStepId": "sa_f5d2642064aaf9c2e2da4f97",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_f5d2642064aaf9c2e2da4f97",
"reactionHash": "bf36fe11ca7f92c065590de89f71c036b83c9d29f14e1af58ad9e68e32d2aa8a"
},
"children": [
{
"id": "18235",
"routeId": "sa_0b47e6695d346cfd2bd61b79",
"moleculeId": "sa_f1563d0cb25af43fecf9c11a",
"parentId": "18234",
"isLeaf": true,
"molecule": {
"id": "sa_f1563d0cb25af43fecf9c11a",
"inchikey": "DMHGXMPXHPOXBF-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(c1)C(=O)C(=O)N2"
},
"smiles": "COc1ccc2c(c1)C(=O)C(=O)N2",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18236",
"routeId": "sa_0b47e6695d346cfd2bd61b79",
"moleculeId": "sa_edd173b450d97421558a7fe7",
"parentId": "18234",
"isLeaf": true,
"molecule": {
"id": "sa_edd173b450d97421558a7fe7",
"inchikey": "LOSBAHQDKBWMBY-UHFFFAOYSA-N",
"smiles": "COc1ccc(C(=O)Cl)cc1F"
},
"smiles": "COc1ccc(C(=O)Cl)cc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18237",
"routeId": "sa_0b47e6695d346cfd2bd61b79",
"moleculeId": "sa_247596aa973327abe43da694",
"parentId": "18234",
"isLeaf": true,
"molecule": {
"id": "sa_247596aa973327abe43da694",
"inchikey": "WYURNTSHIVDZCO-UHFFFAOYSA-N",
"smiles": "C1CCOC1"
},
"smiles": "C1CCOC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18238",
"routeId": "sa_0b47e6695d346cfd2bd61b79",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "18233",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18239",
"routeId": "sa_0b47e6695d346cfd2bd61b79",
"moleculeId": "sa_b8f2a109f72b8f43535a5056",
"parentId": "18232",
"isLeaf": false,
"molecule": {
"id": "sa_b8f2a109f72b8f43535a5056",
"inchikey": "UFFUKUDVPCVKNZ-UHFFFAOYSA-N",
"smiles": "NC(CO)Cc1c[nH]c2cccnc12"
},
"smiles": "NC(CO)Cc1c[nH]c2cccnc12",
"reactionStepId": "sa_cc41f954a8049eeff96dcb72",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_cc41f954a8049eeff96dcb72",
"reactionHash": "365527e53364cd334467d99a107682e7e73e9c8eed0660470c4720197e5e1876"
},
"children": [
{
"id": "18240",
"routeId": "sa_0b47e6695d346cfd2bd61b79",
"moleculeId": "sa_b73abb575c12e6ced17557da",
"parentId": "18239",
"isLeaf": false,
"molecule": {
"id": "sa_b73abb575c12e6ced17557da",
"inchikey": "RFZFJILUXOFBIC-UHFFFAOYSA-N",
"smiles": "CC(=O)NC(CO)Cc1c[nH]c2cccnc12"
},
"smiles": "CC(=O)NC(CO)Cc1c[nH]c2cccnc12",
"reactionStepId": "sa_7e696c431d2d954537923b90",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_7e696c431d2d954537923b90",
"reactionHash": "bf029589d2c66da690010e539490573552349c02ff7916955b0f65e6a6086a23"
},
"children": [
{
"id": "18241",
"routeId": "sa_0b47e6695d346cfd2bd61b79",
"moleculeId": "sa_d8ed3745f9252e2615abdae1",
"parentId": "18240",
"isLeaf": false,
"molecule": {
"id": "sa_d8ed3745f9252e2615abdae1",
"inchikey": "XZEUIBYTXAFXQZ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(Cc1c[nH]c2cccnc12)NC(C)=O"
},
"smiles": "CCOC(=O)C(Cc1c[nH]c2cccnc12)NC(C)=O",
"reactionStepId": "sa_c3954bc35d3e0f177a3f1679",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_c3954bc35d3e0f177a3f1679",
"reactionHash": "e07dcd7e701cc66a83ff2865d399da7313db3177608253adc4514186a4f99e2a"
},
"children": [
{
"id": "18242",
"routeId": "sa_0b47e6695d346cfd2bd61b79",
"moleculeId": "sa_09fe97e12c0aea75a0d301f3",
"parentId": "18241",
"isLeaf": false,
"molecule": {
"id": "sa_09fe97e12c0aea75a0d301f3",
"inchikey": "APOKRKMDEUVZBO-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(Cc1c[nH]c2cccnc12)(NC(C)=O)C(=O)OCC"
},
"smiles": "CCOC(=O)C(Cc1c[nH]c2cccnc12)(NC(C)=O)C(=O)OCC",
"reactionStepId": "sa_3d8645f8a96aad7ae4a3ad60",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_3d8645f8a96aad7ae4a3ad60",
"reactionHash": "9ccc54a7c64276a581feaf2744013322f6b0e3329a0417ba261dde2bef6f25aa"
},
"children": [
{
"id": "18243",
"routeId": "sa_0b47e6695d346cfd2bd61b79",
"moleculeId": "sa_f366e238fcca7fb60fe391e4",
"parentId": "18242",
"isLeaf": true,
"molecule": {
"id": "sa_f366e238fcca7fb60fe391e4",
"inchikey": "AGHAZSVTFUGVIU-UHFFFAOYSA-N",
"smiles": "CN(C)Cc1c[nH]c2cccnc12"
},
"smiles": "CN(C)Cc1c[nH]c2cccnc12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18244",
"routeId": "sa_0b47e6695d346cfd2bd61b79",
"moleculeId": "sa_3ad1fe7c8fd0e54f74f08491",
"parentId": "18242",
"isLeaf": true,
"molecule": {
"id": "sa_3ad1fe7c8fd0e54f74f08491",
"inchikey": "ISOLMABRZPQKOV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(NC(C)=O)C(=O)OCC"
},
"smiles": "CCOC(=O)C(NC(C)=O)C(=O)OCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
}
}