Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
OC1CCCc2sc(-c3ccncc3)cc2C1c1ccc(Cl)cc1
InChiKey
IDECGFYHPDNICJ-UHFFFAOYSA-N
Route Signature
a3bb919190a03ee8d4ec686f3c67f0b7fe48e1b21fab1da607e0a4a8ab8ebd0f
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_7cabdacb95593af33223ac7b",
"signature": "a3bb919190a03ee8d4ec686f3c67f0b7fe48e1b21fab1da607e0a4a8ab8ebd0f",
"contentHash": "93c46bbcc30f3f707674f6407a9adb95ba3fb498244fd54e17c43520ba4caa93",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_1e63fe124e8a7dd3fd0dfc27",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-114/190",
"moleculeId": "sa_26f0fc74fb339048bbb43dbf",
"smiles": "OC1CCCc2sc(-c3ccncc3)cc2C1c1ccc(Cl)cc1",
"routeLength": 7,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_26f0fc74fb339048bbb43dbf",
"inchikey": "IDECGFYHPDNICJ-UHFFFAOYSA-N",
"smiles": "OC1CCCc2sc(-c3ccncc3)cc2C1c1ccc(Cl)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19440",
"routeId": "sa_7cabdacb95593af33223ac7b",
"moleculeId": "sa_26f0fc74fb339048bbb43dbf",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_26f0fc74fb339048bbb43dbf",
"inchikey": "IDECGFYHPDNICJ-UHFFFAOYSA-N",
"smiles": "OC1CCCc2sc(-c3ccncc3)cc2C1c1ccc(Cl)cc1"
},
"smiles": "OC1CCCc2sc(-c3ccncc3)cc2C1c1ccc(Cl)cc1",
"reactionStepId": "sa_7351a1749135a30154763e2c",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_7351a1749135a30154763e2c",
"reactionHash": "16956ab5942e967c2e127f0d8d7f83631aa7c99ad2bcd7e7ac3b05422d7b9a52"
},
"children": [
{
"id": "19441",
"routeId": "sa_7cabdacb95593af33223ac7b",
"moleculeId": "sa_2763ba52109ca4aaaec35d2a",
"parentId": "19440",
"isLeaf": false,
"molecule": {
"id": "sa_2763ba52109ca4aaaec35d2a",
"inchikey": "RXVHUYNYGWOMSW-UHFFFAOYSA-N",
"smiles": "OC1CCCc2sc(-c3ccncc3)cc2C1(O)c1ccc(Cl)cc1"
},
"smiles": "OC1CCCc2sc(-c3ccncc3)cc2C1(O)c1ccc(Cl)cc1",
"reactionStepId": "sa_af2257d05270ac7015e157af",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_af2257d05270ac7015e157af",
"reactionHash": "480d1104e5b0cd8bab815cf025c27ae3ad4e1c8986066fde898391d783f2d17a"
},
"children": [
{
"id": "19442",
"routeId": "sa_7cabdacb95593af33223ac7b",
"moleculeId": "sa_339f109b29d21e95632a74f6",
"parentId": "19441",
"isLeaf": true,
"molecule": {
"id": "sa_339f109b29d21e95632a74f6",
"inchikey": "DKGAVHZHDRPRBM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)O"
},
"smiles": "CC(C)(C)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19443",
"routeId": "sa_7cabdacb95593af33223ac7b",
"moleculeId": "sa_e64f89576ee702e18e187fb8",
"parentId": "19441",
"isLeaf": false,
"molecule": {
"id": "sa_e64f89576ee702e18e187fb8",
"inchikey": "HRLNMLDVAUZWGX-UHFFFAOYSA-N",
"smiles": "Clc1ccc(C2=CCCCc3sc(-c4ccncc4)cc32)cc1"
},
"smiles": "Clc1ccc(C2=CCCCc3sc(-c4ccncc4)cc32)cc1",
"reactionStepId": "sa_4b4744029ca469079d21b639",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_4b4744029ca469079d21b639",
"reactionHash": "2a96d4991fd7e7e77517440ae96501d91df98df932f24d48210b50ca9097380c"
},
"children": [
{
"id": "19444",
"routeId": "sa_7cabdacb95593af33223ac7b",
"moleculeId": "sa_4746dcff6f9de116d2580a1c",
"parentId": "19443",
"isLeaf": false,
"molecule": {
"id": "sa_4746dcff6f9de116d2580a1c",
"inchikey": "JHDJPIZUGCCUMC-UHFFFAOYSA-N",
"smiles": "OC1(c2ccc(Cl)cc2)CCCCc2sc(-c3ccncc3)cc21"
},
"smiles": "OC1(c2ccc(Cl)cc2)CCCCc2sc(-c3ccncc3)cc21",
"reactionStepId": "sa_18031bb2274dc91f1fc4be27",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_18031bb2274dc91f1fc4be27",
"reactionHash": "cabb3cfae94c5ad7b77e052e785c6f1009715c39dbc9c9704775265a05df8410"
},
"children": [
{
"id": "19445",
"routeId": "sa_7cabdacb95593af33223ac7b",
"moleculeId": "sa_466a9dfb10e4b64b4a1b92a3",
"parentId": "19444",
"isLeaf": false,
"molecule": {
"id": "sa_466a9dfb10e4b64b4a1b92a3",
"inchikey": "GTDAABRRCXCHCL-UHFFFAOYSA-N",
"smiles": "O=C1CCCCc2sc(-c3ccncc3)cc21"
},
"smiles": "O=C1CCCCc2sc(-c3ccncc3)cc21",
"reactionStepId": "sa_a8914959b9398979d331f340",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_a8914959b9398979d331f340",
"reactionHash": "fb202889e0c4a7ea3a7353f6eced0b54e1260af981fd3d3f02ecab2882b3aa19"
},
"children": [
{
"id": "19446",
"routeId": "sa_7cabdacb95593af33223ac7b",
"moleculeId": "sa_65f98b7e21f3fe0ac0bdf19d",
"parentId": "19445",
"isLeaf": false,
"molecule": {
"id": "sa_65f98b7e21f3fe0ac0bdf19d",
"inchikey": "ICCYCKXPHKRPEA-UHFFFAOYSA-N",
"smiles": "O=C1CCCCc2sc(Br)cc21"
},
"smiles": "O=C1CCCCc2sc(Br)cc21",
"reactionStepId": "sa_2aae672ec23064e0dc95dc75",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_2aae672ec23064e0dc95dc75",
"reactionHash": "726e7658bee1467ec4e658d04a9b8318c5813e6ea156642290387365fe15ecdb"
},
"children": [
{
"id": "19447",
"routeId": "sa_7cabdacb95593af33223ac7b",
"moleculeId": "sa_24211e89e565c162ea935f73",
"parentId": "19446",
"isLeaf": true,
"molecule": {
"id": "sa_24211e89e565c162ea935f73",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"smiles": "BrBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19448",
"routeId": "sa_7cabdacb95593af33223ac7b",
"moleculeId": "sa_19151e5fa9dce3d6ab08f91b",
"parentId": "19446",
"isLeaf": false,
"molecule": {
"id": "sa_19151e5fa9dce3d6ab08f91b",
"inchikey": "VJXXPASWWIYOEK-UHFFFAOYSA-N",
"smiles": "O=C1CCCCc2sccc21"
},
"smiles": "O=C1CCCCc2sccc21",
"reactionStepId": "sa_69e8198299f3b385021e4bce",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_69e8198299f3b385021e4bce",
"reactionHash": "faf60387affdba1c5bf2accf6cb415c593982d98e3c3bedf97c25cbe9e5025f4"
},
"children": [
{
"id": "19449",
"routeId": "sa_7cabdacb95593af33223ac7b",
"moleculeId": "sa_05f1fc85042ca0c0485dbb75",
"parentId": "19448",
"isLeaf": true,
"molecule": {
"id": "sa_05f1fc85042ca0c0485dbb75",
"inchikey": "OQFTZRHAQGXEQU-UHFFFAOYSA-N",
"smiles": "O=C(O)CCCCc1cccs1"
},
"smiles": "O=C(O)CCCCc1cccs1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "19450",
"routeId": "sa_7cabdacb95593af33223ac7b",
"moleculeId": "sa_75e0971662d4e2ea0b140223",
"parentId": "19445",
"isLeaf": true,
"molecule": {
"id": "sa_75e0971662d4e2ea0b140223",
"inchikey": "QLULGIRFKAWHOJ-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccncc1"
},
"smiles": "OB(O)c1ccncc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19451",
"routeId": "sa_7cabdacb95593af33223ac7b",
"moleculeId": "sa_16040b49c4820eac5148d9c2",
"parentId": "19444",
"isLeaf": true,
"molecule": {
"id": "sa_16040b49c4820eac5148d9c2",
"inchikey": "RTZKZFJDLAIYFH-UHFFFAOYSA-N",
"smiles": "CCOCC"
},
"smiles": "CCOCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19452",
"routeId": "sa_7cabdacb95593af33223ac7b",
"moleculeId": "sa_75272ccceec1c8a94c16700c",
"parentId": "19444",
"isLeaf": true,
"molecule": {
"id": "sa_75272ccceec1c8a94c16700c",
"inchikey": "VEXZGXHMUGYJMC-UHFFFAOYSA-M",
"smiles": "[Cl-]"
},
"smiles": "[Cl-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19453",
"routeId": "sa_7cabdacb95593af33223ac7b",
"moleculeId": "sa_247596aa973327abe43da694",
"parentId": "19444",
"isLeaf": true,
"molecule": {
"id": "sa_247596aa973327abe43da694",
"inchikey": "WYURNTSHIVDZCO-UHFFFAOYSA-N",
"smiles": "C1CCOC1"
},
"smiles": "C1CCOC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "19454",
"routeId": "sa_7cabdacb95593af33223ac7b",
"moleculeId": "sa_106b35b8a76bbe73829a0a69",
"parentId": "19441",
"isLeaf": true,
"molecule": {
"id": "sa_106b35b8a76bbe73829a0a69",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"smiles": "O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}