Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Nc1ccc(-c2cnc(C34CC5CC(CC(C(=O)O)(C5)C3)C4)s2)cc1)Nc1cccc(C(F)(F)F)c1
InChiKey
HBJKWMQDEWQSQU-UHFFFAOYSA-N
Route Signature
968b6cf1bd3f6d27a9f321964fba0904c70f6c3e1917e0d52fec31cee36e5d13
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_f91b18e70647690f87502c77",
"signature": "968b6cf1bd3f6d27a9f321964fba0904c70f6c3e1917e0d52fec31cee36e5d13",
"contentHash": "ef0bbd885aef7a1b7c1d67acc9a2c36537ee44e7c97841150c0a5a91cbfb76b6",
"length": 5,
"isConvergent": false
},
"target": {
"id": "sa_18bd91f2f2254c076c11414e",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-133/190",
"moleculeId": "sa_33a316a0d768077ecab26b08",
"smiles": "O=C(Nc1ccc(-c2cnc(C34CC5CC(CC(C(=O)O)(C5)C3)C4)s2)cc1)Nc1cccc(C(F)(F)F)c1",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_33a316a0d768077ecab26b08",
"inchikey": "HBJKWMQDEWQSQU-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(-c2cnc(C34CC5CC(CC(C(=O)O)(C5)C3)C4)s2)cc1)Nc1cccc(C(F)(F)F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19680",
"routeId": "sa_f91b18e70647690f87502c77",
"moleculeId": "sa_33a316a0d768077ecab26b08",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_33a316a0d768077ecab26b08",
"inchikey": "HBJKWMQDEWQSQU-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(-c2cnc(C34CC5CC(CC(C(=O)O)(C5)C3)C4)s2)cc1)Nc1cccc(C(F)(F)F)c1"
},
"smiles": "O=C(Nc1ccc(-c2cnc(C34CC5CC(CC(C(=O)O)(C5)C3)C4)s2)cc1)Nc1cccc(C(F)(F)F)c1",
"reactionStepId": "sa_878c1ce943dd8f7d060afe0b",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_878c1ce943dd8f7d060afe0b",
"reactionHash": "f6def48b0e8a7b4ca88164badd53c7091b94a16f5af0e7cfd6666319812f1213"
},
"children": [
{
"id": "19681",
"routeId": "sa_f91b18e70647690f87502c77",
"moleculeId": "sa_1afe295916d69f1b18178843",
"parentId": "19680",
"isLeaf": false,
"molecule": {
"id": "sa_1afe295916d69f1b18178843",
"inchikey": "WVRVIGIPEYDMRI-UHFFFAOYSA-N",
"smiles": "COC(=O)C12CC3CC(C1)CC(c1ncc(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)s1)(C3)C2"
},
"smiles": "COC(=O)C12CC3CC(C1)CC(c1ncc(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)s1)(C3)C2",
"reactionStepId": "sa_75483ef8739ed99e54b0e925",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_75483ef8739ed99e54b0e925",
"reactionHash": "97a03783f9214eaa50ff47c662e921f3da4bac85ca592f2af0cf9c2384da3fb8"
},
"children": [
{
"id": "19682",
"routeId": "sa_f91b18e70647690f87502c77",
"moleculeId": "sa_6b6f73ca6196694cb3f2dda0",
"parentId": "19681",
"isLeaf": false,
"molecule": {
"id": "sa_6b6f73ca6196694cb3f2dda0",
"inchikey": "CTJSJHUYSYYTNC-UHFFFAOYSA-N",
"smiles": "COC(=O)C12CC3CC(C1)CC(c1ncc(-c4ccc(N)cc4)s1)(C3)C2"
},
"smiles": "COC(=O)C12CC3CC(C1)CC(c1ncc(-c4ccc(N)cc4)s1)(C3)C2",
"reactionStepId": "sa_4ef1486b8f3c2533c86e3900",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_4ef1486b8f3c2533c86e3900",
"reactionHash": "9e00fd96b7bd8468f15430c1a712a64aa0550c19af9dd1f615f1c65c17025ebc"
},
"children": [
{
"id": "19683",
"routeId": "sa_f91b18e70647690f87502c77",
"moleculeId": "sa_fb695e692c5480a90800f4cd",
"parentId": "19682",
"isLeaf": false,
"molecule": {
"id": "sa_fb695e692c5480a90800f4cd",
"inchikey": "HLIBQCONCHSEAM-UHFFFAOYSA-N",
"smiles": "COC(=O)C12CC3CC(C1)CC(c1ncc(-c4ccc([N+](=O)[O-])cc4)s1)(C3)C2"
},
"smiles": "COC(=O)C12CC3CC(C1)CC(c1ncc(-c4ccc([N+](=O)[O-])cc4)s1)(C3)C2",
"reactionStepId": "sa_d6eb40a418547a9fc4ad86d9",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_d6eb40a418547a9fc4ad86d9",
"reactionHash": "b0d8c82f4fca75f15dbde38fafd2e1a18e3c228bb4b497665658e9baf30874ef"
},
"children": [
{
"id": "19684",
"routeId": "sa_f91b18e70647690f87502c77",
"moleculeId": "sa_fec89fa580d2d7c82276231c",
"parentId": "19683",
"isLeaf": true,
"molecule": {
"id": "sa_fec89fa580d2d7c82276231c",
"inchikey": "CFHGBZLNZZVTAY-UHFFFAOYSA-N",
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1"
},
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19685",
"routeId": "sa_f91b18e70647690f87502c77",
"moleculeId": "sa_d72635544759c05516ca689b",
"parentId": "19683",
"isLeaf": false,
"molecule": {
"id": "sa_d72635544759c05516ca689b",
"inchikey": "VHGSLKGBSWRZMR-UHFFFAOYSA-N",
"smiles": "COC(=O)C12CC3CC(CC(C(=O)NCC(=O)c4ccc([N+](=O)[O-])cc4)(C3)C1)C2"
},
"smiles": "COC(=O)C12CC3CC(CC(C(=O)NCC(=O)c4ccc([N+](=O)[O-])cc4)(C3)C1)C2",
"reactionStepId": "sa_c2550ebdab1bfd51a73ea40e",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_c2550ebdab1bfd51a73ea40e",
"reactionHash": "d16646ca75bee877023e2c8e1321a654f2a6d61e61b8fde98bbced566ba85dbf"
},
"children": [
{
"id": "19686",
"routeId": "sa_f91b18e70647690f87502c77",
"moleculeId": "sa_dbd5ebe2ae8183a1a14d9ac2",
"parentId": "19685",
"isLeaf": true,
"molecule": {
"id": "sa_dbd5ebe2ae8183a1a14d9ac2",
"inchikey": "QGHDOZIQCQPUHX-UHFFFAOYSA-N",
"smiles": "COC(=O)C12CC3CC(CC(C(=O)O)(C3)C1)C2"
},
"smiles": "COC(=O)C12CC3CC(CC(C(=O)O)(C3)C1)C2",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19687",
"routeId": "sa_f91b18e70647690f87502c77",
"moleculeId": "sa_9d7c89c2ce2b7e44d113cb11",
"parentId": "19685",
"isLeaf": true,
"molecule": {
"id": "sa_9d7c89c2ce2b7e44d113cb11",
"inchikey": "QGMHMZOHCYYHBA-UHFFFAOYSA-N",
"smiles": "NCC(=O)c1ccc([N+](=O)[O-])cc1"
},
"smiles": "NCC(=O)c1ccc([N+](=O)[O-])cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "19688",
"routeId": "sa_f91b18e70647690f87502c77",
"moleculeId": "sa_1b15b62ba62e2ae302ddab93",
"parentId": "19681",
"isLeaf": true,
"molecule": {
"id": "sa_1b15b62ba62e2ae302ddab93",
"inchikey": "SXJYSIBLFGQAND-UHFFFAOYSA-N",
"smiles": "O=C=Nc1cccc(C(F)(F)F)c1"
},
"smiles": "O=C=Nc1cccc(C(F)(F)F)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}