Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
ClCc1ccc2c(c1)Nc1nccnc1S2
InChiKey
ILJXLNAFENZJAG-UHFFFAOYSA-N
Route Signature
55cb79bcc923e5dbc9685ba85ff11afcff5471a56bd50eb1fb9360dfadac56dc
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt1h00uvxvdd24d043wx",
"signature": "55cb79bcc923e5dbc9685ba85ff11afcff5471a56bd50eb1fb9360dfadac56dc",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisbzt1h00uuxvdd6c6gzlrp",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-072/190",
"moleculeId": "rk66mhehav8ilmamlgl0juj9",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "rk66mhehav8ilmamlgl0juj9",
"inchikey": "ILJXLNAFENZJAG-UHFFFAOYSA-N",
"smiles": "ClCc1ccc2c(c1)Nc1nccnc1S2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt1i00uwxvddqfsj4tng",
"routeId": "cmisbzt1h00uvxvdd24d043wx",
"moleculeId": "rk66mhehav8ilmamlgl0juj9",
"parentId": null,
"reactionStepId": "jkg6m5h8nc4dinok2kz8wvd5",
"isLeaf": false,
"molecule": {
"id": "rk66mhehav8ilmamlgl0juj9",
"inchikey": "ILJXLNAFENZJAG-UHFFFAOYSA-N",
"smiles": "ClCc1ccc2c(c1)Nc1nccnc1S2"
},
"reactionStep": {
"id": "jkg6m5h8nc4dinok2kz8wvd5",
"reactionHash": "6728ec6f5e9e17f245ef375a84600760c285b26a61f8f0ad855c18183990bf3b",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt1i00uxxvddsp2db5gb",
"routeId": "cmisbzt1h00uvxvdd24d043wx",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisbzt1i00uwxvddqfsj4tng",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt1i00uyxvddath3fog5",
"routeId": "cmisbzt1h00uvxvdd24d043wx",
"moleculeId": "e25nrl9xa97svbn4h4ufas52",
"parentId": "cmisbzt1i00uwxvddqfsj4tng",
"reactionStepId": "dgd8xtl1ozzr6skz8jvlle7v",
"isLeaf": false,
"molecule": {
"id": "e25nrl9xa97svbn4h4ufas52",
"inchikey": "RBJUIMQXEMELGC-UHFFFAOYSA-N",
"smiles": "OCc1ccc2c(c1)Nc1nccnc1S2"
},
"reactionStep": {
"id": "dgd8xtl1ozzr6skz8jvlle7v",
"reactionHash": "a7b0d8b6a194cd41980ff3c770e0205410a81ea4e90c84ebc8a7d4801aede3fd",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt1i00uzxvdd0smnqkws",
"routeId": "cmisbzt1h00uvxvdd24d043wx",
"moleculeId": "y3s830c3rjmwrbrv6p9yuzej",
"parentId": "cmisbzt1i00uyxvddath3fog5",
"reactionStepId": "dcb0l1s0hl7xirbvig8iju2p",
"isLeaf": false,
"molecule": {
"id": "y3s830c3rjmwrbrv6p9yuzej",
"inchikey": "ZZEIRKPDSKBGRA-UHFFFAOYSA-N",
"smiles": "Nc1cc(CO)ccc1Sc1nccnc1Cl"
},
"reactionStep": {
"id": "dcb0l1s0hl7xirbvig8iju2p",
"reactionHash": "747170b7a03bcdc9def85b0819ab97894eda6b956b35518162bfc2d712c08b40",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt1i00v0xvddwmtgms7g",
"routeId": "cmisbzt1h00uvxvdd24d043wx",
"moleculeId": "syh29fonrs2fxr450l7ytuhq",
"parentId": "cmisbzt1i00uzxvdd0smnqkws",
"reactionStepId": "jc66e97kmz4meaijvvp0x27z",
"isLeaf": false,
"molecule": {
"id": "syh29fonrs2fxr450l7ytuhq",
"inchikey": "BPPVOWSRQRGAHW-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(CO)ccc1Sc1nccnc1Cl"
},
"reactionStep": {
"id": "jc66e97kmz4meaijvvp0x27z",
"reactionHash": "e42b3d8fccc0a6c0f1e0ed6eec84023b84bf1019dce7cf47af4327d828d2a1e3",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt1i00v1xvdd6gu69oko",
"routeId": "cmisbzt1h00uvxvdd24d043wx",
"moleculeId": "mzjnlxfvkh674srx1zi5x52b",
"parentId": "cmisbzt1i00v0xvddwmtgms7g",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "mzjnlxfvkh674srx1zi5x52b",
"inchikey": "MLCNOCRGSBCAGH-UHFFFAOYSA-N",
"smiles": "Clc1nccnc1Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt1i00v2xvddkqkdgxs1",
"routeId": "cmisbzt1h00uvxvdd24d043wx",
"moleculeId": "v4870dq4i6ijgnyhy3mkjyhs",
"parentId": "cmisbzt1i00v0xvddwmtgms7g",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "v4870dq4i6ijgnyhy3mkjyhs",
"inchikey": "QLLRQJDSYJIXTN-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(CO)ccc1Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt1j00v3xvddnby30rkv",
"routeId": "cmisbzt1h00uvxvdd24d043wx",
"moleculeId": "ufvc49xa15qviokgmz0v05wj",
"parentId": "cmisbzt1i00v0xvddwmtgms7g",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ufvc49xa15qviokgmz0v05wj",
"inchikey": "UCKMPCXJQFINFW-UHFFFAOYSA-N",
"smiles": "[S-2]"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}