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)Nc1ccccc1F
InChiKey
ZEQQGRMKCOSMAB-UHFFFAOYSA-N
Route Signature
64564122f630beb908f45dbdaea5cf63cfe0d20a5c553b6a867f39c8bec1e3e4
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_8bac3c38a7f842446ae0f8e9",
"signature": "64564122f630beb908f45dbdaea5cf63cfe0d20a5c553b6a867f39c8bec1e3e4",
"contentHash": "f9a8d712399b17878e66c89413b3fdd043ff96da653cf9cd18a35b0591e422b8",
"length": 5,
"isConvergent": false
},
"target": {
"id": "sa_ac7e68cacd01a28f189bc7ce",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-053/190",
"moleculeId": "sa_394d48de4be25880db26e5aa",
"smiles": "O=C(Nc1ccc(-c2cnc(C34CC5CC(CC(C(=O)O)(C5)C3)C4)s2)cc1)Nc1ccccc1F",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_394d48de4be25880db26e5aa",
"inchikey": "ZEQQGRMKCOSMAB-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(-c2cnc(C34CC5CC(CC(C(=O)O)(C5)C3)C4)s2)cc1)Nc1ccccc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18724",
"routeId": "sa_8bac3c38a7f842446ae0f8e9",
"moleculeId": "sa_394d48de4be25880db26e5aa",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_394d48de4be25880db26e5aa",
"inchikey": "ZEQQGRMKCOSMAB-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(-c2cnc(C34CC5CC(CC(C(=O)O)(C5)C3)C4)s2)cc1)Nc1ccccc1F"
},
"smiles": "O=C(Nc1ccc(-c2cnc(C34CC5CC(CC(C(=O)O)(C5)C3)C4)s2)cc1)Nc1ccccc1F",
"reactionStepId": "sa_7913117d6d4beebfda491259",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_7913117d6d4beebfda491259",
"reactionHash": "8a752291df119795c89c6991a08bfe4ad01511c1fdb273ec0766cf7d87f22d13"
},
"children": [
{
"id": "18725",
"routeId": "sa_8bac3c38a7f842446ae0f8e9",
"moleculeId": "sa_1e72fffd15e936aed7d42420",
"parentId": "18724",
"isLeaf": false,
"molecule": {
"id": "sa_1e72fffd15e936aed7d42420",
"inchikey": "KVLAAFFDCZEOCA-UHFFFAOYSA-N",
"smiles": "COC(=O)C12CC3CC(C1)CC(c1ncc(-c4ccc(NC(=O)Nc5ccccc5F)cc4)s1)(C3)C2"
},
"smiles": "COC(=O)C12CC3CC(C1)CC(c1ncc(-c4ccc(NC(=O)Nc5ccccc5F)cc4)s1)(C3)C2",
"reactionStepId": "sa_69dd1139bf02228a6b601b9c",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_69dd1139bf02228a6b601b9c",
"reactionHash": "d98c0906f5bdf56d933491c197be2e2572633715e032072acec12b8d4dfd1e13"
},
"children": [
{
"id": "18726",
"routeId": "sa_8bac3c38a7f842446ae0f8e9",
"moleculeId": "sa_6b6f73ca6196694cb3f2dda0",
"parentId": "18725",
"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": "18727",
"routeId": "sa_8bac3c38a7f842446ae0f8e9",
"moleculeId": "sa_fb695e692c5480a90800f4cd",
"parentId": "18726",
"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": "18728",
"routeId": "sa_8bac3c38a7f842446ae0f8e9",
"moleculeId": "sa_fec89fa580d2d7c82276231c",
"parentId": "18727",
"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": "18729",
"routeId": "sa_8bac3c38a7f842446ae0f8e9",
"moleculeId": "sa_d72635544759c05516ca689b",
"parentId": "18727",
"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": "18730",
"routeId": "sa_8bac3c38a7f842446ae0f8e9",
"moleculeId": "sa_dbd5ebe2ae8183a1a14d9ac2",
"parentId": "18729",
"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": "18731",
"routeId": "sa_8bac3c38a7f842446ae0f8e9",
"moleculeId": "sa_9d7c89c2ce2b7e44d113cb11",
"parentId": "18729",
"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": "18732",
"routeId": "sa_8bac3c38a7f842446ae0f8e9",
"moleculeId": "sa_6765ca747bc6aae23ed0ae36",
"parentId": "18725",
"isLeaf": true,
"molecule": {
"id": "sa_6765ca747bc6aae23ed0ae36",
"inchikey": "VZNCSZQPNIEEMN-UHFFFAOYSA-N",
"smiles": "O=C=Nc1ccccc1F"
},
"smiles": "O=C=Nc1ccccc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}