Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCN=Cc1cccc(F)c1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)c(C)n1
InChiKey
PUNBGDJMUIOGAT-UHFFFAOYSA-N
Route Content Hash
315b043bc5ad15c3c2735a17441f832b5e79bdadacc44a9cebfa64f36bb2dc7f
Route Signature
8611a691e33d8ac0ba6dbee56ecb937fe6db2de1a0a4f3e83e30bd16f4721c6e
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aif029w7qddwox2tupt",
"signature": "8611a691e33d8ac0ba6dbee56ecb937fe6db2de1a0a4f3e83e30bd16f4721c6e",
"contentHash": "315b043bc5ad15c3c2735a17441f832b5e79bdadacc44a9cebfa64f36bb2dc7f",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0aif029v7qdd01n1sr0u",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00373",
"moleculeId": "ab8ms7etrvj9eu7rkwivfedl",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ab8ms7etrvj9eu7rkwivfedl",
"inchikey": "PUNBGDJMUIOGAT-UHFFFAOYSA-N",
"smiles": "COCCN=Cc1cccc(F)c1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)c(C)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aig029x7qddub1i8hpg",
"routeId": "cmisc0aif029w7qddwox2tupt",
"moleculeId": "ab8ms7etrvj9eu7rkwivfedl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120214784A1;0218;1258774\",\"rsmi\":\"O=[CH:6][c:7]1[c:8](-[n:9]2[cH:10][c:11]([CH2:12][N:13]3[CH2:14][CH2:15][C:16]4([CH2:17][CH2:18]3)[O:19][CH2:20][C:21]([F:22])([F:23])[c:24]3[c:25]4[s:26][c:27]([Cl:28])[cH:29]3)[c:30]([CH3:31])[n:32]2)[c:33]([F:34])[cH:35][cH:36][cH:37]1.[CH3:1][O:2][CH2:3][CH2:4][NH2:5]>ClCCl>[CH3:1][O:2][CH2:3][CH2:4][N:5]=[CH:6][c:7]1[c:8](-[n:9]2[cH:10][c:11]([CH2:12][N:13]3[CH2:14][CH2:15][C:16]4([CH2:17][CH2:18]3)[O:19][CH2:20][C:21]([F:22])([F:23])[c:24]3[c:25]4[s:26][c:27]([Cl:28])[cH:29]3)[c:30]([CH3:31])[n:32]2)[c:33]([F:34])[cH:35][cH:36][cH:37]1\"}",
"molecule": {
"id": "ab8ms7etrvj9eu7rkwivfedl",
"inchikey": "PUNBGDJMUIOGAT-UHFFFAOYSA-N",
"smiles": "COCCN=Cc1cccc(F)c1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)c(C)n1"
},
"children": [
{
"id": "cmisc0aig029y7qddu69g8zqo",
"routeId": "cmisc0aif029w7qddwox2tupt",
"moleculeId": "c3urfzlb7n3p3kxtepz25bmd",
"parentId": "cmisc0aig029x7qddub1i8hpg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c3urfzlb7n3p3kxtepz25bmd",
"inchikey": "ASUDFOJKTJLAIK-UHFFFAOYSA-N",
"smiles": "COCCN"
},
"children": []
},
{
"id": "cmisc0aig029z7qddjtq9fweq",
"routeId": "cmisc0aif029w7qddwox2tupt",
"moleculeId": "llpsp1fwdlpxwv1oltko54vi",
"parentId": "cmisc0aig029x7qddub1i8hpg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120214784A1;0210;1258773\",\"rsmi\":\"[CH3:1][c:2]1[n:3][n:4](-[c:5]2[c:6]([CH2:7][OH:8])[cH:9][cH:10][cH:11][c:12]2[F:13])[cH:14][c:15]1[CH2:16][N:17]1[CH2:18][CH2:19][C:20]2([CH2:21][CH2:22]1)[O:23][CH2:24][C:25]([F:26])([F:27])[c:28]1[c:29]2[s:30][c:31]([Cl:32])[cH:33]1>ClCCl.[Mn+4].[O-2].[O-2]>[CH3:1][c:2]1[n:3][n:4](-[c:5]2[c:6]([CH:7]=[O:8])[cH:9][cH:10][cH:11][c:12]2[F:13])[cH:14][c:15]1[CH2:16][N:17]1[CH2:18][CH2:19][C:20]2([CH2:21][CH2:22]1)[O:23][CH2:24][C:25]([F:26])([F:27])[c:28]1[c:29]2[s:30][c:31]([Cl:32])[cH:33]1\"}",
"molecule": {
"id": "llpsp1fwdlpxwv1oltko54vi",
"inchikey": "UAJJEQLXMDAMCJ-UHFFFAOYSA-N",
"smiles": "Cc1nn(-c2c(F)cccc2C=O)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12"
},
"children": [
{
"id": "cmisc0aig02a07qdd1zqodclf",
"routeId": "cmisc0aif029w7qddwox2tupt",
"moleculeId": "h2014dxtx0m6zon83t1y6yr9",
"parentId": "cmisc0aig029z7qddjtq9fweq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120214784A1;0184;1258766\",\"rsmi\":\"CO[C:7]([c:6]1[c:5](-[n:4]2[n:3][c:2]([CH3:1])[c:15]([CH2:16][N:17]3[CH2:18][CH2:19][C:20]4([CH2:21][CH2:22]3)[O:23][CH2:24][C:25]([F:26])([F:27])[c:28]3[c:29]4[s:30][c:31]([Cl:32])[cH:33]3)[cH:14]2)[c:12]([F:13])[cH:11][cH:10][cH:9]1)=[O:8]>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][c:2]1[n:3][n:4](-[c:5]2[c:6]([CH2:7][OH:8])[cH:9][cH:10][cH:11][c:12]2[F:13])[cH:14][c:15]1[CH2:16][N:17]1[CH2:18][CH2:19][C:20]2([CH2:21][CH2:22]1)[O:23][CH2:24][C:25]([F:26])([F:27])[c:28]1[c:29]2[s:30][c:31]([Cl:32])[cH:33]1\"}",
"molecule": {
"id": "h2014dxtx0m6zon83t1y6yr9",
"inchikey": "HMSMKAABBGJSHD-UHFFFAOYSA-N",
"smiles": "Cc1nn(-c2c(F)cccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12"
},
"children": [
{
"id": "cmisc0aig02a17qdd9nzrdx9i",
"routeId": "cmisc0aif029w7qddwox2tupt",
"moleculeId": "nr36r9w7ehh5aaxhiw0e94u3",
"parentId": "cmisc0aig02a07qdd1zqodclf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120214784A1;0183;1258765\",\"rsmi\":\"O=[CH:10][c:9]1[cH:8][n:7](-[c:6]2[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:35][cH:34][cH:33][c:31]2[F:32])[n:30][c:28]1[CH3:29].[NH:11]1[CH2:12][CH2:13][C:14]2([CH2:15][CH2:16]1)[O:17][CH2:18][C:19]([F:20])([F:21])[c:22]1[c:23]2[s:24][c:25]([Cl:26])[cH:27]1>C1CCOC1.CC(=O)OB(OC(C)=O)OC(C)=O.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[n:7]2[cH:8][c:9]([CH2:10][N:11]3[CH2:12][CH2:13][C:14]4([CH2:15][CH2:16]3)[O:17][CH2:18][C:19]([F:20])([F:21])[c:22]3[c:23]4[s:24][c:25]([Cl:26])[cH:27]3)[c:28]([CH3:29])[n:30]2)[c:31]([F:32])[cH:33][cH:34][cH:35]1\"}",
"molecule": {
"id": "nr36r9w7ehh5aaxhiw0e94u3",
"inchikey": "PABOEHCUBDHETJ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc(F)c1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)c(C)n1"
},
"children": [
{
"id": "cmisc0aig02a27qddxt5ah0w2",
"routeId": "cmisc0aif029w7qddwox2tupt",
"moleculeId": "ngp1fjtuc3fm4fd8sk6wrwu8",
"parentId": "cmisc0aig02a17qdd9nzrdx9i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ngp1fjtuc3fm4fd8sk6wrwu8",
"inchikey": "QXIVLPBRLKGDIC-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc(F)c1-n1cc(C=O)c(C)n1"
},
"children": []
},
{
"id": "cmisc0aih02a37qddizpwcgd9",
"routeId": "cmisc0aif029w7qddwox2tupt",
"moleculeId": "h55l0dnsag6h3eidu0yujb28",
"parentId": "cmisc0aig02a17qdd9nzrdx9i",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120214784A1;0096;1258729\",\"rsmi\":\"CC(C)(C)OC(=O)[N:9]1[CH2:8][CH2:7][C:6]2([O:5][CH2:4][C:2]([F:1])([F:3])[c:13]3[c:12]2[s:17][c:15]([Cl:16])[cH:14]3)[CH2:11][CH2:10]1>CC(C)O.Cl.O.[Na+].O>[F:1][C:2]1([F:3])[CH2:4][O:5][C:6]2([CH2:7][CH2:8][NH:9][CH2:10][CH2:11]2)[c:12]2[c:13]1[cH:14][c:15]([Cl:16])[s:17]2\"}",
"molecule": {
"id": "h55l0dnsag6h3eidu0yujb28",
"inchikey": "YYNOJCBVROUTEB-UHFFFAOYSA-N",
"smiles": "FC1(F)COC2(CCNCC2)c2sc(Cl)cc21"
},
"children": [
{
"id": "cmisc0aih02a47qddysf1b8an",
"routeId": "cmisc0aif029w7qddwox2tupt",
"moleculeId": "gp0tix42grn6w5b5pap1afd8",
"parentId": "cmisc0aih02a37qddizpwcgd9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gp0tix42grn6w5b5pap1afd8",
"inchikey": "CJZBPDGXEFFTMB-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}