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
8158c97eed45d32954ad2b957c2407ee34e5e23238981246c2996321434d7856
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzszh00myxvddr8w6log9",
"signature": "8158c97eed45d32954ad2b957c2407ee34e5e23238981246c2996321434d7856",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisbzszh00mxxvdd2648k6qk",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-053/190",
"moleculeId": "rqmyoupcfamvw8i0s1dicine",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "rqmyoupcfamvw8i0s1dicine",
"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": "cmisbzszi00mzxvddpzg229f9",
"routeId": "cmisbzszh00myxvddr8w6log9",
"moleculeId": "rqmyoupcfamvw8i0s1dicine",
"parentId": null,
"reactionStepId": "htea3diu561n1xzkk8r61mrm",
"isLeaf": false,
"molecule": {
"id": "rqmyoupcfamvw8i0s1dicine",
"inchikey": "ZEQQGRMKCOSMAB-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(-c2cnc(C34CC5CC(CC(C(=O)O)(C5)C3)C4)s2)cc1)Nc1ccccc1F"
},
"reactionStep": {
"id": "htea3diu561n1xzkk8r61mrm",
"reactionHash": "8a752291df119795c89c6991a08bfe4ad01511c1fdb273ec0766cf7d87f22d13",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzszi00n0xvddcvkhsbs5",
"routeId": "cmisbzszh00myxvddr8w6log9",
"moleculeId": "vjjw1l4ac0a603e3ny3m0nda",
"parentId": "cmisbzszi00mzxvddpzg229f9",
"reactionStepId": "e1z23y5i9oret02fyjqtif3y",
"isLeaf": false,
"molecule": {
"id": "vjjw1l4ac0a603e3ny3m0nda",
"inchikey": "KVLAAFFDCZEOCA-UHFFFAOYSA-N",
"smiles": "COC(=O)C12CC3CC(C1)CC(c1ncc(-c4ccc(NC(=O)Nc5ccccc5F)cc4)s1)(C3)C2"
},
"reactionStep": {
"id": "e1z23y5i9oret02fyjqtif3y",
"reactionHash": "d98c0906f5bdf56d933491c197be2e2572633715e032072acec12b8d4dfd1e13",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzszj00n1xvdd9ihgnf6o",
"routeId": "cmisbzszh00myxvddr8w6log9",
"moleculeId": "mkewie15bpvab3n7ofdgtkdh",
"parentId": "cmisbzszi00n0xvddcvkhsbs5",
"reactionStepId": "j8gp46pjzbspavsf0zbhhjb2",
"isLeaf": false,
"molecule": {
"id": "mkewie15bpvab3n7ofdgtkdh",
"inchikey": "CTJSJHUYSYYTNC-UHFFFAOYSA-N",
"smiles": "COC(=O)C12CC3CC(C1)CC(c1ncc(-c4ccc(N)cc4)s1)(C3)C2"
},
"reactionStep": {
"id": "j8gp46pjzbspavsf0zbhhjb2",
"reactionHash": "9e00fd96b7bd8468f15430c1a712a64aa0550c19af9dd1f615f1c65c17025ebc",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzszj00n3xvddzw0ij7x1",
"routeId": "cmisbzszh00myxvddr8w6log9",
"moleculeId": "e6xrrtqgocbkv7wg0xxkg5ug",
"parentId": "cmisbzszj00n1xvdd9ihgnf6o",
"reactionStepId": "lnxgt1ccj0ba6u79hw4uwon9",
"isLeaf": false,
"molecule": {
"id": "e6xrrtqgocbkv7wg0xxkg5ug",
"inchikey": "HLIBQCONCHSEAM-UHFFFAOYSA-N",
"smiles": "COC(=O)C12CC3CC(C1)CC(c1ncc(-c4ccc([N+](=O)[O-])cc4)s1)(C3)C2"
},
"reactionStep": {
"id": "lnxgt1ccj0ba6u79hw4uwon9",
"reactionHash": "b0d8c82f4fca75f15dbde38fafd2e1a18e3c228bb4b497665658e9baf30874ef",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzszj00n4xvddjvdzgem6",
"routeId": "cmisbzszh00myxvddr8w6log9",
"moleculeId": "bq73w5zl2ga6xap8szcip7wx",
"parentId": "cmisbzszj00n3xvddzw0ij7x1",
"reactionStepId": "x9hmd3anw0haqdlb7bn0ubs5",
"isLeaf": false,
"molecule": {
"id": "bq73w5zl2ga6xap8szcip7wx",
"inchikey": "VHGSLKGBSWRZMR-UHFFFAOYSA-N",
"smiles": "COC(=O)C12CC3CC(CC(C(=O)NCC(=O)c4ccc([N+](=O)[O-])cc4)(C3)C1)C2"
},
"reactionStep": {
"id": "x9hmd3anw0haqdlb7bn0ubs5",
"reactionHash": "d16646ca75bee877023e2c8e1321a654f2a6d61e61b8fde98bbced566ba85dbf",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzszj00n6xvddp4u9ym2s",
"routeId": "cmisbzszh00myxvddr8w6log9",
"moleculeId": "d8qcbmd14vxn2yyjlwlowo65",
"parentId": "cmisbzszj00n4xvddjvdzgem6",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "d8qcbmd14vxn2yyjlwlowo65",
"inchikey": "QGHDOZIQCQPUHX-UHFFFAOYSA-N",
"smiles": "COC(=O)C12CC3CC(CC(C(=O)O)(C3)C1)C2"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzszj00n7xvddh3nmvf0v",
"routeId": "cmisbzszh00myxvddr8w6log9",
"moleculeId": "wlsi12s0fo3ynafpznucrkkr",
"parentId": "cmisbzszj00n4xvddjvdzgem6",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "wlsi12s0fo3ynafpznucrkkr",
"inchikey": "QGMHMZOHCYYHBA-UHFFFAOYSA-N",
"smiles": "NCC(=O)c1ccc([N+](=O)[O-])cc1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzszj00n5xvdd7r94dxjc",
"routeId": "cmisbzszh00myxvddr8w6log9",
"moleculeId": "zjekodfsed5v9biubn64b6dh",
"parentId": "cmisbzszj00n3xvddzw0ij7x1",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "zjekodfsed5v9biubn64b6dh",
"inchikey": "CFHGBZLNZZVTAY-UHFFFAOYSA-N",
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzszj00n2xvdd8nrfax7f",
"routeId": "cmisbzszh00myxvddr8w6log9",
"moleculeId": "q4se8s9x0jk9xdod7h9xs37n",
"parentId": "cmisbzszi00n0xvddcvkhsbs5",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "q4se8s9x0jk9xdod7h9xs37n",
"inchikey": "VZNCSZQPNIEEMN-UHFFFAOYSA-N",
"smiles": "O=C=Nc1ccccc1F"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}