Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc2nc(-c3ccc(OC)c(F)c3)nc(C(=O)NC(CO)Cc3c[nH]c4cccnc34)c2c1
InChiKey
UGKXQLDRNCBBGQ-UHFFFAOYSA-N
Route Signature
63bd4d3c1fed57d5403d6e6ff4164518f12509081d62bd0cb788f0733b1b809b
Synthesis route with 5 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzsv10067xvddip9l44v9",
"signature": "63bd4d3c1fed57d5403d6e6ff4164518f12509081d62bd0cb788f0733b1b809b",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisbzsv10066xvddmu0bi5nk",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-016/190",
"moleculeId": "vhty7xb99b6z7wgay8gl4gxe",
"routeLength": 5,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "vhty7xb99b6z7wgay8gl4gxe",
"inchikey": "UGKXQLDRNCBBGQ-UHFFFAOYSA-N",
"smiles": "COc1ccc2nc(-c3ccc(OC)c(F)c3)nc(C(=O)NC(CO)Cc3c[nH]c4cccnc34)c2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsv30068xvddxr57u57m",
"routeId": "cmisbzsv10067xvddip9l44v9",
"moleculeId": "vhty7xb99b6z7wgay8gl4gxe",
"parentId": null,
"reactionStepId": "hqw7wi7qo6dlsue847n0svoq",
"isLeaf": false,
"molecule": {
"id": "vhty7xb99b6z7wgay8gl4gxe",
"inchikey": "UGKXQLDRNCBBGQ-UHFFFAOYSA-N",
"smiles": "COc1ccc2nc(-c3ccc(OC)c(F)c3)nc(C(=O)NC(CO)Cc3c[nH]c4cccnc34)c2c1"
},
"reactionStep": {
"id": "hqw7wi7qo6dlsue847n0svoq",
"reactionHash": "596b0424ed2b12b383c2ed1898831d6190fce67993136242ffb6301c9a9f6aab",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsv30069xvdd8o67aw7e",
"routeId": "cmisbzsv10067xvddip9l44v9",
"moleculeId": "iaoph65ycl4wg0l6300l1xlc",
"parentId": "cmisbzsv30068xvddxr57u57m",
"reactionStepId": "utr66y5rc13fisboukkuu7w3",
"isLeaf": false,
"molecule": {
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"inchikey": "MKKNOFAPGWTHNA-UHFFFAOYSA-N",
"smiles": "COc1ccc2nc(-c3ccc(OC)c(F)c3)nc(C(=O)O)c2c1"
},
"reactionStep": {
"id": "utr66y5rc13fisboukkuu7w3",
"reactionHash": "f2b7b6d2305f09c7a42aee1a1a3894323c9b4e335ec21af2f12c75ecab1348d2",
"template": null,
"metadata": "{}"
},
"children": [
{
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"routeId": "cmisbzsv10067xvddip9l44v9",
"moleculeId": "slkum7hb4gmfqycij4hgppsj",
"parentId": "cmisbzsv30069xvdd8o67aw7e",
"reactionStepId": "vzm0ubdwc826s611dc1xgl8o",
"isLeaf": false,
"molecule": {
"id": "slkum7hb4gmfqycij4hgppsj",
"inchikey": "NNSQYUZQJREJMQ-UHFFFAOYSA-N",
"smiles": "COc1ccc(NC(=O)c2ccc(OC)c(F)c2)c(C(=O)C(=O)O)c1"
},
"reactionStep": {
"id": "vzm0ubdwc826s611dc1xgl8o",
"reactionHash": "bf36fe11ca7f92c065590de89f71c036b83c9d29f14e1af58ad9e68e32d2aa8a",
"template": null,
"metadata": "{}"
},
"children": [
{
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"routeId": "cmisbzsv10067xvddip9l44v9",
"moleculeId": "vvb0vswl9t7391so20kllgh3",
"parentId": "cmisbzsv3006bxvddqmulym9m",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "vvb0vswl9t7391so20kllgh3",
"inchikey": "WYURNTSHIVDZCO-UHFFFAOYSA-N",
"smiles": "C1CCOC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzsv4006fxvddi23y8zgw",
"routeId": "cmisbzsv10067xvddip9l44v9",
"moleculeId": "y9cbcfg4xe8gyewwid24m4cr",
"parentId": "cmisbzsv3006bxvddqmulym9m",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "y9cbcfg4xe8gyewwid24m4cr",
"inchikey": "LOSBAHQDKBWMBY-UHFFFAOYSA-N",
"smiles": "COc1ccc(C(=O)Cl)cc1F"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzsv4006gxvddng8bxi95",
"routeId": "cmisbzsv10067xvddip9l44v9",
"moleculeId": "i28bjqn820tc4nlxc1d4oosw",
"parentId": "cmisbzsv3006bxvddqmulym9m",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "i28bjqn820tc4nlxc1d4oosw",
"inchikey": "DMHGXMPXHPOXBF-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(c1)C(=O)C(=O)N2"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzsv4006cxvddoe7pp4fg",
"routeId": "cmisbzsv10067xvddip9l44v9",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbzsv30069xvdd8o67aw7e",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzsv3006axvddvigvul31",
"routeId": "cmisbzsv10067xvddip9l44v9",
"moleculeId": "ntjmcxumrmqfq5qx8p3rqi5x",
"parentId": "cmisbzsv30068xvddxr57u57m",
"reactionStepId": "kx57t6lprvv894d4da9gn87a",
"isLeaf": false,
"molecule": {
"id": "ntjmcxumrmqfq5qx8p3rqi5x",
"inchikey": "UFFUKUDVPCVKNZ-UHFFFAOYSA-N",
"smiles": "NC(CO)Cc1c[nH]c2cccnc12"
},
"reactionStep": {
"id": "kx57t6lprvv894d4da9gn87a",
"reactionHash": "365527e53364cd334467d99a107682e7e73e9c8eed0660470c4720197e5e1876",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsv4006dxvddk1i36ej7",
"routeId": "cmisbzsv10067xvddip9l44v9",
"moleculeId": "onx7qtcy5sovr6m4wiryvogb",
"parentId": "cmisbzsv3006axvddvigvul31",
"reactionStepId": "wqpuy94rq11f8d8aj535lwjv",
"isLeaf": false,
"molecule": {
"id": "onx7qtcy5sovr6m4wiryvogb",
"inchikey": "RFZFJILUXOFBIC-UHFFFAOYSA-N",
"smiles": "CC(=O)NC(CO)Cc1c[nH]c2cccnc12"
},
"reactionStep": {
"id": "wqpuy94rq11f8d8aj535lwjv",
"reactionHash": "bf029589d2c66da690010e539490573552349c02ff7916955b0f65e6a6086a23",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsv4006hxvddel0ltwfy",
"routeId": "cmisbzsv10067xvddip9l44v9",
"moleculeId": "ov9fh2bvvcvn8zr93b3klrqt",
"parentId": "cmisbzsv4006dxvddk1i36ej7",
"reactionStepId": "bsetkzsahec6zvsds79si5z0",
"isLeaf": false,
"molecule": {
"id": "ov9fh2bvvcvn8zr93b3klrqt",
"inchikey": "XZEUIBYTXAFXQZ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(Cc1c[nH]c2cccnc12)NC(C)=O"
},
"reactionStep": {
"id": "bsetkzsahec6zvsds79si5z0",
"reactionHash": "e07dcd7e701cc66a83ff2865d399da7313db3177608253adc4514186a4f99e2a",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsv4006ixvddm7b1xeg4",
"routeId": "cmisbzsv10067xvddip9l44v9",
"moleculeId": "zeqkfsiodk3ebiwly97h9e9g",
"parentId": "cmisbzsv4006hxvddel0ltwfy",
"reactionStepId": "y4djc5kahbjkj75okijoar9v",
"isLeaf": false,
"molecule": {
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"inchikey": "APOKRKMDEUVZBO-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(Cc1c[nH]c2cccnc12)(NC(C)=O)C(=O)OCC"
},
"reactionStep": {
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"reactionHash": "9ccc54a7c64276a581feaf2744013322f6b0e3329a0417ba261dde2bef6f25aa",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsv5006jxvddzu494p8k",
"routeId": "cmisbzsv10067xvddip9l44v9",
"moleculeId": "j33h07wqpsggf1ovh6z9ey1x",
"parentId": "cmisbzsv4006ixvddm7b1xeg4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "j33h07wqpsggf1ovh6z9ey1x",
"inchikey": "ISOLMABRZPQKOV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(NC(C)=O)C(=O)OCC"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzsv5006kxvddzd7sk8ch",
"routeId": "cmisbzsv10067xvddip9l44v9",
"moleculeId": "jig2h9p8m8a0f923mtqdolkg",
"parentId": "cmisbzsv4006ixvddm7b1xeg4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "AGHAZSVTFUGVIU-UHFFFAOYSA-N",
"smiles": "CN(C)Cc1c[nH]c2cccnc12"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
}
}