Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Nc1nc2[nH]nc(-c3cccc(Cl)c3)c2s1)c1ccccc1
InChiKey
NKPWCGQGHVFFOB-UHFFFAOYSA-N
Route Content Hash
33a4d25dfafb8a785681a078f292a93c34ddc2fd45d7a28c2073dece46b0c175
Route Signature
c7818575440ab1f7f94ac2dcf5fa002ea1cb32e7c637f52466be530f0fbe9970
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a7t01877qdday2cpppy",
"signature": "c7818575440ab1f7f94ac2dcf5fa002ea1cb32e7c637f52466be530f0fbe9970",
"contentHash": "33a4d25dfafb8a785681a078f292a93c34ddc2fd45d7a28c2073dece46b0c175",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a7t01867qddu1sj5m9i",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-05689",
"moleculeId": "qukzph9fz3qexrlfj2feoho8",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qukzph9fz3qexrlfj2feoho8",
"inchikey": "NKPWCGQGHVFFOB-UHFFFAOYSA-N",
"smiles": "O=C(Nc1nc2[nH]nc(-c3cccc(Cl)c3)c2s1)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a7u01887qdd68mo5v67",
"routeId": "cmisc0a7t01877qdday2cpppy",
"moleculeId": "qukzph9fz3qexrlfj2feoho8",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100179190A1;0181;912964\",\"rsmi\":\"Br[c:7]1[c:6]([NH2:5])[nH:18][n:17][c:9]1-[c:10]1[cH:11][c:12]([Cl:13])[cH:14][cH:15][cH:16]1.[O:1]=[C:2]([N:3]=[C:4]=[S:8])[c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1>C1COCCO1>[O:1]=[C:2]([NH:3][c:4]1[n:5][c:6]2[c:7]([s:8]1)[c:9](-[c:10]1[cH:11][c:12]([Cl:13])[cH:14][cH:15][cH:16]1)[n:17][nH:18]2)[c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1\"}",
"molecule": {
"id": "qukzph9fz3qexrlfj2feoho8",
"inchikey": "NKPWCGQGHVFFOB-UHFFFAOYSA-N",
"smiles": "O=C(Nc1nc2[nH]nc(-c3cccc(Cl)c3)c2s1)c1ccccc1"
},
"children": [
{
"id": "cmisc0a7u01897qdd3gdudgao",
"routeId": "cmisc0a7t01877qdday2cpppy",
"moleculeId": "a5iudn0l9zi5g9y6h15yoo0r",
"parentId": "cmisc0a7u01887qdd68mo5v67",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100179190A1;0180;912963\",\"rsmi\":\"O=C1CCC(=O)N1[Br:4].[NH2:1][c:2]1[cH:3][c:5](-[c:6]2[cH:7][c:8]([Cl:9])[cH:10][cH:11][cH:12]2)[n:13][nH:14]1>C1CCOC1>[NH2:1][c:2]1[c:3]([Br:4])[c:5](-[c:6]2[cH:7][c:8]([Cl:9])[cH:10][cH:11][cH:12]2)[n:13][nH:14]1\"}",
"molecule": {
"id": "a5iudn0l9zi5g9y6h15yoo0r",
"inchikey": "QACFFJNVDIDMCH-UHFFFAOYSA-N",
"smiles": "Nc1[nH]nc(-c2cccc(Cl)c2)c1Br"
},
"children": [
{
"id": "cmisc0a7u018b7qddqcrffehq",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100179190A1;0179;912962\",\"rsmi\":\"O=[C:4]([CH2:3][C:2]#[N:1])[c:5]1[cH:6][c:7]([Cl:8])[cH:9][cH:10][cH:11]1.[NH2:12][NH2:13]>CCO.O>[NH2:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][c:7]([Cl:8])[cH:9][cH:10][cH:11]2)[n:12][nH:13]1\"}",
"molecule": {
"id": "xbmtxpjbzbhh83xpxb41j319",
"inchikey": "HLKDVENNWRMMOS-UHFFFAOYSA-N",
"smiles": "N=c1cc(-c2cccc(Cl)c2)[nH][nH]1"
},
"children": [
{
"id": "cmisc0a7u018d7qddo966cjpb",
"routeId": "cmisc0a7t01877qdday2cpppy",
"moleculeId": "doeqa1rkn689jk71qa1q7fq4",
"parentId": "cmisc0a7u018b7qddqcrffehq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "doeqa1rkn689jk71qa1q7fq4",
"inchikey": "IUDFNNHFARLIPF-UHFFFAOYSA-N",
"smiles": "N#CCC(=O)c1cccc(Cl)c1"
},
"children": []
},
{
"id": "cmisc0a7u018e7qdd0r8prku1",
"routeId": "cmisc0a7t01877qdday2cpppy",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisc0a7u018b7qddqcrffehq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"children": []
}
]
},
{
"id": "cmisc0a7u018c7qdd1k2jq1b5",
"routeId": "cmisc0a7t01877qdday2cpppy",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc0a7u01897qdd3gdudgao",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
},
{
"id": "cmisc0a7u018a7qdd9fdzzlb7",
"routeId": "cmisc0a7t01877qdday2cpppy",
"moleculeId": "wwkmil18d7oyarjv5m3xl21z",
"parentId": "cmisc0a7u01887qdd68mo5v67",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wwkmil18d7oyarjv5m3xl21z",
"inchikey": "CPEKAXYCDKETEN-UHFFFAOYSA-N",
"smiles": "O=C(N=C=S)c1ccccc1"
},
"children": []
}
]
}
}