Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCn1cnc2c(Nc3ccc(Cl)cc3)nc(-n3nc(C)cc3C)nc21
InChiKey
AGPUJPIPIGWWIE-UHFFFAOYSA-N
Route Signature
a20197372b3bfb5230fc05de34bdbb03f675d23ba030808e92dc8344425ff07a
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzxb00zz19dd4cvv38lm",
"signature": "a20197372b3bfb5230fc05de34bdbb03f675d23ba030808e92dc8344425ff07a",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzxb00zy19ddsiqok0dj",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-05558",
"moleculeId": "yp46xhdhlzkorraopbjg0hxf",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "yp46xhdhlzkorraopbjg0hxf",
"inchikey": "AGPUJPIPIGWWIE-UHFFFAOYSA-N",
"smiles": "CCn1cnc2c(Nc3ccc(Cl)cc3)nc(-n3nc(C)cc3C)nc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzxc010019ddvx1yb1om",
"routeId": "cmisbzzxb00zz19dd4cvv38lm",
"moleculeId": "yp46xhdhlzkorraopbjg0hxf",
"parentId": null,
"reactionStepId": "vkm7nnm0gi34fh11bfcvospz",
"isLeaf": false,
"molecule": {
"id": "yp46xhdhlzkorraopbjg0hxf",
"inchikey": "AGPUJPIPIGWWIE-UHFFFAOYSA-N",
"smiles": "CCn1cnc2c(Nc3ccc(Cl)cc3)nc(-n3nc(C)cc3C)nc21"
},
"reactionStep": {
"id": "vkm7nnm0gi34fh11bfcvospz",
"reactionHash": "065ad4559e6c600ca38d8b582e779e1a41a915e94e3f794c1772556534840e7e",
"template": null,
"metadata": "{\"ID\":\"US09340544B2;0306;1760885\",\"rsmi\":\"Cl[c:17]1[n:16][c:7]([NH:8][c:9]2[cH:10][cH:11][c:12]([Cl:13])[cH:14][cH:15]2)[c:6]2[n:5][cH:4][n:3]([CH2:2][CH3:1])[c:26]2[n:25]1.[nH:18]1[n:19][c:20]([CH3:21])[cH:22][c:23]1[CH3:24]>>[CH3:1][CH2:2][n:3]1[cH:4][n:5][c:6]2[c:7]([NH:8][c:9]3[cH:10][cH:11][c:12]([Cl:13])[cH:14][cH:15]3)[n:16][c:17](-[n:18]3[n:19][c:20]([CH3:21])[cH:22][c:23]3[CH3:24])[n:25][c:26]12\"}"
},
"children": [
{
"id": "cmisbzzxc010119dds5nlmnri",
"routeId": "cmisbzzxb00zz19dd4cvv38lm",
"moleculeId": "t0kqsvyucx6dwizhh4qjueyh",
"parentId": "cmisbzzxc010019ddvx1yb1om",
"reactionStepId": "gsplp00pnfjsac28vim7vm6i",
"isLeaf": false,
"molecule": {
"id": "t0kqsvyucx6dwizhh4qjueyh",
"inchikey": "SUHSVYQLBGBINJ-UHFFFAOYSA-N",
"smiles": "CCn1cnc2c(Nc3ccc(Cl)cc3)nc(Cl)nc21"
},
"reactionStep": {
"id": "gsplp00pnfjsac28vim7vm6i",
"reactionHash": "0ada55abe28c22c84952db7da8866a0afe658555e3a34e4bbe5e9f6bae9ab9b9",
"template": null,
"metadata": "{\"ID\":\"US09340544B2;0254;1760863\",\"rsmi\":\"Cl[c:7]1[c:6]2[n:5][cH:4][n:3]([CH2:2][CH3:1])[c:20]2[n:19][c:17]([Cl:18])[n:16]1.O=C[NH:8][c:9]1[cH:10][cH:11][c:12]([Cl:13])[cH:14][cH:15]1>>[CH3:1][CH2:2][n:3]1[cH:4][n:5][c:6]2[c:7]([NH:8][c:9]3[cH:10][cH:11][c:12]([Cl:13])[cH:14][cH:15]3)[n:16][c:17]([Cl:18])[n:19][c:20]12\"}"
},
"children": [
{
"id": "cmisbzzxc010319ddqwtro3cv",
"routeId": "cmisbzzxb00zz19dd4cvv38lm",
"moleculeId": "i159yue56cvkwhqb9wmy2bx3",
"parentId": "cmisbzzxc010119dds5nlmnri",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "i159yue56cvkwhqb9wmy2bx3",
"inchikey": "PRESUDAFHFFHLT-UHFFFAOYSA-N",
"smiles": "CCn1cnc2c(Cl)nc(Cl)nc21"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzxc010419dddehkvzm0",
"routeId": "cmisbzzxb00zz19dd4cvv38lm",
"moleculeId": "sqgjhroehkgyy74z4969z4qb",
"parentId": "cmisbzzxc010119dds5nlmnri",
"reactionStepId": "wb6woyidcl1il2xcm0rzymd2",
"isLeaf": false,
"molecule": {
"id": "sqgjhroehkgyy74z4969z4qb",
"inchikey": "LMLFHXMNNHGRRO-UHFFFAOYSA-N",
"smiles": "O=CNc1ccc(Cl)cc1"
},
"reactionStep": {
"id": "wb6woyidcl1il2xcm0rzymd2",
"reactionHash": "4c0059434dac193cec39bfc8133321e8184b0e367a9bf8b2f93edbba1e4e571e",
"template": null,
"metadata": "{\"ID\":\"US09340544B2;0230;1760852\",\"rsmi\":\"O[CH:2]=[O:1].[NH2:3][c:4]1[cH:5][cH:6][c:7]([Cl:8])[cH:9][cH:10]1>>[O:1]=[CH:2][NH:3][c:4]1[cH:5][cH:6][c:7]([Cl:8])[cH:9][cH:10]1\"}"
},
"children": [
{
"id": "cmisbzzxc010519ddvenncs2u",
"routeId": "cmisbzzxb00zz19dd4cvv38lm",
"moleculeId": "msyqi30rdiseswt3wksz2e6c",
"parentId": "cmisbzzxc010419dddehkvzm0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "msyqi30rdiseswt3wksz2e6c",
"inchikey": "QSNSCYSYFYORTR-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Cl)cc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzxc010619ddmu4lh9s8",
"routeId": "cmisbzzxb00zz19dd4cvv38lm",
"moleculeId": "dyeojncnbz3zhmr7p10rfdd4",
"parentId": "cmisbzzxc010419dddehkvzm0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dyeojncnbz3zhmr7p10rfdd4",
"inchikey": "BDAGIHXWWSANSR-UHFFFAOYSA-N",
"smiles": "O=CO"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzzxc010219ddhrav7w0z",
"routeId": "cmisbzzxb00zz19dd4cvv38lm",
"moleculeId": "ivt7dlma70dl2y7hlgsks5d1",
"parentId": "cmisbzzxc010019ddvx1yb1om",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ivt7dlma70dl2y7hlgsks5d1",
"inchikey": "SDXAWLJRERMRKF-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)[nH]n1"
},
"reactionStep": null,
"children": []
}
]
}
}