Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)Nc1nc2c(s1)-c1c(c(C3CC3)nn1C1CCN(C(=O)N3CCN(C(C)C)CC3)CC1)CC2
InChiKey
ZTAJNVSDXHTMPD-UHFFFAOYSA-N
Route Signature
299eeccf93bdf64ac2cbc6107438cf5b1da8a8d499de0846b22028cccd5422d6
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_b04e23182d0935be771dbf47",
"signature": "299eeccf93bdf64ac2cbc6107438cf5b1da8a8d499de0846b22028cccd5422d6",
"contentHash": "be917ad8cd3d3d32c1bb988bb991881921fd2b0ad15e5408a682ec93501e0cbc",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_de0ce46dc36f531eb414d5ee",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-034/190",
"moleculeId": "sa_30e2371581fcc09b768452b2",
"smiles": "CC(=O)Nc1nc2c(s1)-c1c(c(C3CC3)nn1C1CCN(C(=O)N3CCN(C(C)C)CC3)CC1)CC2",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_30e2371581fcc09b768452b2",
"inchikey": "ZTAJNVSDXHTMPD-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1nc2c(s1)-c1c(c(C3CC3)nn1C1CCN(C(=O)N3CCN(C(C)C)CC3)CC1)CC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18460",
"routeId": "sa_b04e23182d0935be771dbf47",
"moleculeId": "sa_30e2371581fcc09b768452b2",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_30e2371581fcc09b768452b2",
"inchikey": "ZTAJNVSDXHTMPD-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1nc2c(s1)-c1c(c(C3CC3)nn1C1CCN(C(=O)N3CCN(C(C)C)CC3)CC1)CC2"
},
"smiles": "CC(=O)Nc1nc2c(s1)-c1c(c(C3CC3)nn1C1CCN(C(=O)N3CCN(C(C)C)CC3)CC1)CC2",
"reactionStepId": "sa_6631f6e35428ecbb35e6fe8a",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_6631f6e35428ecbb35e6fe8a",
"reactionHash": "7d988e5b73a5eca3ed6c70162600fb4a7338c9d8d8ca4663f5db5f49091419e5"
},
"children": [
{
"id": "18461",
"routeId": "sa_b04e23182d0935be771dbf47",
"moleculeId": "sa_b2d0e16eafdaddb5c6de52a8",
"parentId": "18460",
"isLeaf": false,
"molecule": {
"id": "sa_b2d0e16eafdaddb5c6de52a8",
"inchikey": "IIXVIWOPXSWYOO-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1nc2c(s1)-c1c(c(C3CC3)nn1C1CCNCC1)CC2"
},
"smiles": "CC(=O)Nc1nc2c(s1)-c1c(c(C3CC3)nn1C1CCNCC1)CC2",
"reactionStepId": "sa_b92aa9d0e1e8bb9af7b90d47",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_b92aa9d0e1e8bb9af7b90d47",
"reactionHash": "8ef81e03b99f1a2d7890d2f57ebe78cf5f4d0df5078896984620e29c774f3187"
},
"children": [
{
"id": "18462",
"routeId": "sa_b04e23182d0935be771dbf47",
"moleculeId": "sa_5dad7dca41283a8fbf4bcd3e",
"parentId": "18461",
"isLeaf": false,
"molecule": {
"id": "sa_5dad7dca41283a8fbf4bcd3e",
"inchikey": "KWWDWFPEBPAHPJ-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1nc2c(s1)C(=O)C(C(=O)C1CC1)CC2"
},
"smiles": "CC(=O)Nc1nc2c(s1)C(=O)C(C(=O)C1CC1)CC2",
"reactionStepId": "sa_d78b9ad4b0f2378b6f820065",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_d78b9ad4b0f2378b6f820065",
"reactionHash": "5904410f9aa7cc6f4e13a4e218184c260979df10e732272b9e4e5f9bc6239e68"
},
"children": [
{
"id": "18463",
"routeId": "sa_b04e23182d0935be771dbf47",
"moleculeId": "sa_7f32020eddc5e5c160b0d70e",
"parentId": "18462",
"isLeaf": true,
"molecule": {
"id": "sa_7f32020eddc5e5c160b0d70e",
"inchikey": "BZHPGRUJLDABQI-UHFFFAOYSA-N",
"smiles": "O=C(C1CCCC1)n1ccnc1"
},
"smiles": "O=C(C1CCCC1)n1ccnc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18464",
"routeId": "sa_b04e23182d0935be771dbf47",
"moleculeId": "sa_58361e66e59fd3e33b9afaad",
"parentId": "18462",
"isLeaf": true,
"molecule": {
"id": "sa_58361e66e59fd3e33b9afaad",
"inchikey": "VXXUKWLHWFFUNS-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1nc2c(s1)C(=O)CCC2"
},
"smiles": "CC(=O)Nc1nc2c(s1)C(=O)CCC2",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18465",
"routeId": "sa_b04e23182d0935be771dbf47",
"moleculeId": "sa_5b5beb2bc6a9f379838917a6",
"parentId": "18461",
"isLeaf": true,
"molecule": {
"id": "sa_5b5beb2bc6a9f379838917a6",
"inchikey": "WCCDMVZNXNVVQM-UHFFFAOYSA-N",
"smiles": "NNC1CCNCC1"
},
"smiles": "NNC1CCNCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18466",
"routeId": "sa_b04e23182d0935be771dbf47",
"moleculeId": "sa_229d14c9e484394c3a8786c2",
"parentId": "18460",
"isLeaf": true,
"molecule": {
"id": "sa_229d14c9e484394c3a8786c2",
"inchikey": "UCPYLLCMEDAXFR-UHFFFAOYSA-N",
"smiles": "O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl"
},
"smiles": "O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18467",
"routeId": "sa_b04e23182d0935be771dbf47",
"moleculeId": "sa_065dd4fdfbea1fed728895d0",
"parentId": "18460",
"isLeaf": true,
"molecule": {
"id": "sa_065dd4fdfbea1fed728895d0",
"inchikey": "WHKWMTXTYKVFLK-UHFFFAOYSA-N",
"smiles": "CC(C)N1CCNCC1"
},
"smiles": "CC(C)N1CCNCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}