Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
OC[C@H]1O[C@](O)(c2ccc(Cl)c(Cc3ccc(C#Cc4cnccn4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChiKey
DYLCLMKWVLHXMS-NHTNDUFYSA-N
Route Signature
67dd6a208285a92a92a8dc1eb924e04eb1d4bac92e1580300149abf1d816c27b
Synthesis route with 5 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_e4870961e7b42989e45de6d4",
"signature": "67dd6a208285a92a92a8dc1eb924e04eb1d4bac92e1580300149abf1d816c27b",
"contentHash": "8976a3e72729f03d656deb4407f71e4be838d7dde4aa96ac7b31e89d59dbc885",
"length": 5,
"isConvergent": true
},
"target": {
"id": "sa_56cc64f92df872fda43139dd",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-082/190",
"moleculeId": "sa_061ac3ef2a30441a10bd2074",
"smiles": "OC[C@H]1O[C@](O)(c2ccc(Cl)c(Cc3ccc(C#Cc4cnccn4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O",
"routeLength": 5,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_061ac3ef2a30441a10bd2074",
"inchikey": "DYLCLMKWVLHXMS-NHTNDUFYSA-N",
"smiles": "OC[C@H]1O[C@](O)(c2ccc(Cl)c(Cc3ccc(C#Cc4cnccn4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19040",
"routeId": "sa_e4870961e7b42989e45de6d4",
"moleculeId": "sa_061ac3ef2a30441a10bd2074",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_061ac3ef2a30441a10bd2074",
"inchikey": "DYLCLMKWVLHXMS-NHTNDUFYSA-N",
"smiles": "OC[C@H]1O[C@](O)(c2ccc(Cl)c(Cc3ccc(C#Cc4cnccn4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O"
},
"smiles": "OC[C@H]1O[C@](O)(c2ccc(Cl)c(Cc3ccc(C#Cc4cnccn4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O",
"reactionStepId": "sa_2e51794af83e4992b9ee1fcf",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_2e51794af83e4992b9ee1fcf",
"reactionHash": "d71c2542987383bd23c4da980ac6437371d60008104acccf0709954efadd28f5"
},
"children": [
{
"id": "19041",
"routeId": "sa_e4870961e7b42989e45de6d4",
"moleculeId": "sa_0733bb9b56b53081a1a85e85",
"parentId": "19040",
"isLeaf": false,
"molecule": {
"id": "sa_0733bb9b56b53081a1a85e85",
"inchikey": "GXGRVEFOJXINFI-YMQHIKHWSA-N",
"smiles": "C#Cc1ccc(Cc2cc([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1"
},
"smiles": "C#Cc1ccc(Cc2cc([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1",
"reactionStepId": "sa_f8f7d745388e27c961daede2",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_f8f7d745388e27c961daede2",
"reactionHash": "e510fc405a6f29ecd50de2925b780a9074f96c388e3212c348d5b706ffddaec6"
},
"children": [
{
"id": "19042",
"routeId": "sa_e4870961e7b42989e45de6d4",
"moleculeId": "sa_2d976f58f062864efcfc6c96",
"parentId": "19041",
"isLeaf": false,
"molecule": {
"id": "sa_2d976f58f062864efcfc6c96",
"inchikey": "WEGNWPFNRLICNI-UJWQCDCRSA-N",
"smiles": "O=S(=O)(Oc1ccc(Cc2cc([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1)C(F)(F)F"
},
"smiles": "O=S(=O)(Oc1ccc(Cc2cc([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1)C(F)(F)F",
"reactionStepId": "sa_31ccf5d452cdc926fd6688ec",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_31ccf5d452cdc926fd6688ec",
"reactionHash": "f658f1dc4a12c3a3e051340551a662bbd3a06e86ebb80b4f0e5094b6c395b94e"
},
"children": [
{
"id": "19043",
"routeId": "sa_e4870961e7b42989e45de6d4",
"moleculeId": "sa_24bc5b50442cd9e5fcf68f54",
"parentId": "19042",
"isLeaf": true,
"molecule": {
"id": "sa_24bc5b50442cd9e5fcf68f54",
"inchikey": "DIOHEXPTUTVCNX-UHFFFAOYSA-N",
"smiles": "O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F"
},
"smiles": "O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19044",
"routeId": "sa_e4870961e7b42989e45de6d4",
"moleculeId": "sa_b4edae4f0488ef5aa4cd5629",
"parentId": "19042",
"isLeaf": false,
"molecule": {
"id": "sa_b4edae4f0488ef5aa4cd5629",
"inchikey": "VNRJQPLZDZUSFA-UJWQCDCRSA-N",
"smiles": "OC[C@H]1O[C@](O)(c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O"
},
"smiles": "OC[C@H]1O[C@](O)(c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O",
"reactionStepId": "sa_8e12d1a8c113d3c3e5dcd2ec",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_8e12d1a8c113d3c3e5dcd2ec",
"reactionHash": "d11c44b572137dd51f00437e882f2b091d2954b339e645f7d052d91e074f164d"
},
"children": [
{
"id": "19045",
"routeId": "sa_e4870961e7b42989e45de6d4",
"moleculeId": "sa_72b5c17d52f0a808407f222a",
"parentId": "19044",
"isLeaf": true,
"molecule": {
"id": "sa_72b5c17d52f0a808407f222a",
"inchikey": "AFVFQIVMOAPDHO-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)O"
},
"smiles": "CS(=O)(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19046",
"routeId": "sa_e4870961e7b42989e45de6d4",
"moleculeId": "sa_b4efe297f36a4a11b5a59023",
"parentId": "19044",
"isLeaf": true,
"molecule": {
"id": "sa_b4efe297f36a4a11b5a59023",
"inchikey": "BVKZGUZCCUSVTD-UHFFFAOYSA-M",
"smiles": "O=C([O-])O"
},
"smiles": "O=C([O-])O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19047",
"routeId": "sa_e4870961e7b42989e45de6d4",
"moleculeId": "sa_4f5fbd7ef0cd09a8d3e2a83c",
"parentId": "19044",
"isLeaf": true,
"molecule": {
"id": "sa_4f5fbd7ef0cd09a8d3e2a83c",
"inchikey": "CURLTUGMZLYLDI-UHFFFAOYSA-N",
"smiles": "O=C=O"
},
"smiles": "O=C=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19048",
"routeId": "sa_e4870961e7b42989e45de6d4",
"moleculeId": "sa_3be70c2cb93554288ec264ac",
"parentId": "19044",
"isLeaf": false,
"molecule": {
"id": "sa_3be70c2cb93554288ec264ac",
"inchikey": "DGZRKOVWOYLOAW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc(Cc2cc(Br)ccc2Cl)cc1"
},
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc(Cc2cc(Br)ccc2Cl)cc1",
"reactionStepId": "sa_46d22857532b0a1ef9413595",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_46d22857532b0a1ef9413595",
"reactionHash": "b34be3dd0e97a20e0807a844be8e73eaf444de7530aa7928bde93ac068c30e91"
},
"children": [
{
"id": "19049",
"routeId": "sa_e4870961e7b42989e45de6d4",
"moleculeId": "sa_1785e67b778eb91f7e04c15a",
"parentId": "19048",
"isLeaf": true,
"molecule": {
"id": "sa_1785e67b778eb91f7e04c15a",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"smiles": "CC(C)(C)[Si](C)(C)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19050",
"routeId": "sa_e4870961e7b42989e45de6d4",
"moleculeId": "sa_3d93b5c4b100840e60d1e225",
"parentId": "19048",
"isLeaf": true,
"molecule": {
"id": "sa_3d93b5c4b100840e60d1e225",
"inchikey": "CSQCYSDEAYXXTN-UHFFFAOYSA-N",
"smiles": "Oc1ccc(Cc2cc(Br)ccc2Cl)cc1"
},
"smiles": "Oc1ccc(Cc2cc(Br)ccc2Cl)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19051",
"routeId": "sa_e4870961e7b42989e45de6d4",
"moleculeId": "sa_16040b49c4820eac5148d9c2",
"parentId": "19044",
"isLeaf": true,
"molecule": {
"id": "sa_16040b49c4820eac5148d9c2",
"inchikey": "RTZKZFJDLAIYFH-UHFFFAOYSA-N",
"smiles": "CCOCC"
},
"smiles": "CCOCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19052",
"routeId": "sa_e4870961e7b42989e45de6d4",
"moleculeId": "sa_a7893fcf81826693d9b4bed4",
"parentId": "19044",
"isLeaf": false,
"molecule": {
"id": "sa_a7893fcf81826693d9b4bed4",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"smiles": "CC(=O)OC(C)=O",
"reactionStepId": "sa_78e09fc76b7094a01cb237e9",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_78e09fc76b7094a01cb237e9",
"reactionHash": "953ec97e47c3aef8c1394ce00bc21ffdb57c1f3ab6a19381ab01e40eafe751a6"
},
"children": [
{
"id": "19053",
"routeId": "sa_e4870961e7b42989e45de6d4",
"moleculeId": "sa_88fde26d3849574155770f90",
"parentId": "19052",
"isLeaf": true,
"molecule": {
"id": "sa_88fde26d3849574155770f90",
"inchikey": "UERPUZBSSSAZJE-UHFFFAOYSA-N",
"smiles": "O=C1OC(=O)c2c(Cl)cccc21"
},
"smiles": "O=C1OC(=O)c2c(Cl)cccc21",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "19054",
"routeId": "sa_e4870961e7b42989e45de6d4",
"moleculeId": "sa_fb8ad87f20d9aab2ea35051a",
"parentId": "19041",
"isLeaf": true,
"molecule": {
"id": "sa_fb8ad87f20d9aab2ea35051a",
"inchikey": "ZMANZCXQSJIPKH-UHFFFAOYSA-N",
"smiles": "CCN(CC)CC"
},
"smiles": "CCN(CC)CC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19055",
"routeId": "sa_e4870961e7b42989e45de6d4",
"moleculeId": "sa_cb36728335943476f7879337",
"parentId": "19040",
"isLeaf": true,
"molecule": {
"id": "sa_cb36728335943476f7879337",
"inchikey": "OYWPFIUVDKHHGQ-UHFFFAOYSA-N",
"smiles": "Ic1cnccn1"
},
"smiles": "Ic1cnccn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}