Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1c(C(=O)Nc2ccc(Oc3ccnc(NC(=O)N(C)CCO)c3)cn2)c(=O)n(-c2ccccc2)n1C
InChiKey
GUDTYVRDSGELPI-UHFFFAOYSA-N
Route Content Hash
e547d7fddec61f2190fd61abdec61ad624dd4e201e59af12a00a4e50af0adfe8
Route Signature
9b421b5d2b8606ef0fef562fc7d6ac340294f9adece5bb5797b722daeeb0965e
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fyf01fibodd784t1y3y",
"signature": "f0bdba7041a9fecc059fb5874ea662aecc149a2a171692d1c2080f0c830510fa",
"contentHash": "59883d1dbd575c21d1437ff02e1fb8c09d5bf01f00f17d56d3a6c1b811749425",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0fye01ffboddg1hdg0ic",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-01688",
"moleculeId": "dzg7m9ov3keehgeix5vo4l8z",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "dzg7m9ov3keehgeix5vo4l8z",
"inchikey": "GUDTYVRDSGELPI-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)Nc2ccc(Oc3ccnc(NC(=O)N(C)CCO)c3)cn2)c(=O)n(-c2ccccc2)n1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0fyf01fjbodd37meg14z",
"routeId": "cmisc0fyf01fibodd784t1y3y",
"moleculeId": "dzg7m9ov3keehgeix5vo4l8z",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150141463A1;0323;1693125\",\"rsmi\":\"[NH:18]([CH3:19])[CH2:20][CH2:21][OH:22].c1ccc(O[C:16]([NH:15][c:14]2[cH:13][c:12]([O:11][c:10]3[cH:9][n:8][c:7]([NH:6][C:4]([c:3]4[c:2]([CH3:1])[n:37]([CH3:38])[n:30](-[c:31]5[cH:32][cH:33][cH:34][cH:35][cH:36]5)[c:28]4=[O:29])=[O:5])[cH:27][cH:26]3)[cH:25][cH:24][n:23]2)=[O:17])cc1>CCOC(C)=O.CN1CCCC1=O.O>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][c:7]2[n:8][cH:9][c:10]([O:11][c:12]3[cH:13][c:14]([NH:15][C:16](=[O:17])[N:18]([CH3:19])[CH2:20][CH2:21][OH:22])[n:23][cH:24][cH:25]3)[cH:26][cH:27]2)[c:28](=[O:29])[n:30](-[c:31]2[cH:32][cH:33][cH:34][cH:35][cH:36]2)[n:37]1[CH3:38]\"}",
"molecule": {
"id": "dzg7m9ov3keehgeix5vo4l8z",
"inchikey": "GUDTYVRDSGELPI-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)Nc2ccc(Oc3ccnc(NC(=O)N(C)CCO)c3)cn2)c(=O)n(-c2ccccc2)n1C"
},
"children": [
{
"id": "cmisc0fyg01fkboddpa8i2nsc",
"routeId": "cmisc0fyf01fibodd784t1y3y",
"moleculeId": "imlwen15e23odh71vyzb06jd",
"parentId": "cmisc0fyf01fjbodd37meg14z",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "imlwen15e23odh71vyzb06jd",
"inchikey": "OPKOKAMJFNKNAS-UHFFFAOYSA-N",
"smiles": "CNCCO"
},
"children": []
},
{
"id": "cmisc0fyg01flboddze8tf4fn",
"routeId": "cmisc0fyf01fibodd784t1y3y",
"moleculeId": "lbzbr1za3w34m9a3o2lccaub",
"parentId": "cmisc0fyf01fjbodd37meg14z",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150141463A1;0317;1693123\",\"rsmi\":\"Cl[C:16](=[O:17])[O:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1.[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][c:7]2[cH:8][cH:9][c:10]([O:11][c:12]3[cH:13][c:14]([NH2:15])[n:25][cH:26][cH:27]3)[cH:28][n:29]2)[c:30](=[O:31])[n:32](-[c:33]2[cH:34][cH:35][cH:36][cH:37][cH:38]2)[n:39]1[CH3:40]>ClCCl.c1ccncc1>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][c:7]2[cH:8][cH:9][c:10]([O:11][c:12]3[cH:13][c:14]([NH:15][C:16](=[O:17])[O:18][c:19]4[cH:20][cH:21][cH:22][cH:23][cH:24]4)[n:25][cH:26][cH:27]3)[cH:28][n:29]2)[c:30](=[O:31])[n:32](-[c:33]2[cH:34][cH:35][cH:36][cH:37][cH:38]2)[n:39]1[CH3:40]\"}",
"molecule": {
"id": "lbzbr1za3w34m9a3o2lccaub",
"inchikey": "CKONOPUSAYRCDJ-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)Nc2ccc(Oc3ccnc(NC(=O)Oc4ccccc4)c3)cn2)c(=O)n(-c2ccccc2)n1C"
},
"children": [
{
"id": "cmisc0fyg01fmbodd32ajyy2e",
"routeId": "cmisc0fyf01fibodd784t1y3y",
"moleculeId": "jhcz28jojk3shgbrwelyespz",
"parentId": "cmisc0fyg01flboddze8tf4fn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150141463A1;0235;1693098\",\"rsmi\":\"O=C([c:14]1[cH:13][c:12]([O:11][c:10]2[cH:9][n:8][c:7]([NH:6][C:4]([c:3]3[c:2]([CH3:1])[n:30]([CH3:31])[n:23](-[c:24]4[cH:25][cH:26][cH:27][cH:28][cH:29]4)[c:21]3=[O:22])=[O:5])[cH:20][cH:19]2)[cH:18][cH:17][n:16]1)[NH2:15]>CC#N.CC(=O)O[IH2](OC(C)=O)c1ccccc1.CCOC(C)=O.O>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][c:7]2[n:8][cH:9][c:10]([O:11][c:12]3[cH:13][c:14]([NH2:15])[n:16][cH:17][cH:18]3)[cH:19][cH:20]2)[c:21](=[O:22])[n:23](-[c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[n:30]1[CH3:31]\"}",
"molecule": {
"id": "jhcz28jojk3shgbrwelyespz",
"inchikey": "RFMRJAKZIKEOSX-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)Nc2ccc(Oc3ccnc(N)c3)cn2)c(=O)n(-c2ccccc2)n1C"
},
"children": [
{
"id": "cmisc0fyg01foboddtlbac1bu",
"routeId": "cmisc0fyf01fibodd784t1y3y",
"moleculeId": "it85nfu7vboeszeuf9bkktgq",
"parentId": "cmisc0fyg01fmbodd32ajyy2e",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150141463A1;0312;1693121\",\"rsmi\":\"Cl[c:12]1[cH:13][c:14]([C:15]([NH2:16])=[O:17])[n:18][cH:19][cH:20]1.[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][c:7]2[cH:8][cH:9][c:10]([OH:11])[cH:21][n:22]2)[c:23](=[O:24])[n:25](-[c:26]2[cH:27][cH:28][cH:29][cH:30][cH:31]2)[n:32]1[CH3:33]>CC(C)(C)O.CN(C)C=O.O.[K+]>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][c:7]2[cH:8][cH:9][c:10]([O:11][c:12]3[cH:13][c:14]([C:15]([NH2:16])=[O:17])[n:18][cH:19][cH:20]3)[cH:21][n:22]2)[c:23](=[O:24])[n:25](-[c:26]2[cH:27][cH:28][cH:29][cH:30][cH:31]2)[n:32]1[CH3:33]\"}",
"molecule": {
"id": "it85nfu7vboeszeuf9bkktgq",
"inchikey": "WXYXWEOWHREQDX-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)Nc2ccc(Oc3ccnc(C(N)=O)c3)cn2)c(=O)n(-c2ccccc2)n1C"
},
"children": [
{
"id": "cmisc0fyg01fpboddw5f9gx6g",
"routeId": "cmisc0fyf01fibodd784t1y3y",
"moleculeId": "bnuq5ggf6jio2jc8wmne5y6n",
"parentId": "cmisc0fyg01foboddtlbac1bu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150141463A1;0243;1693100\",\"rsmi\":\"O[C:4]([c:3]1[c:2]([CH3:1])[n:23]([CH3:24])[n:16](-[c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[c:14]1=[O:15])=[O:5].[NH2:6][c:7]1[n:8][cH:9][c:10]([OH:11])[cH:12][cH:13]1>CCN=C=NCCCN(C)C.CCOC(C)=O.CN(C)C=O.O.On1nnc2cccnc21>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][c:7]2[n:8][cH:9][c:10]([OH:11])[cH:12][cH:13]2)[c:14](=[O:15])[n:16](-[c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[n:23]1[CH3:24]\"}",
"molecule": {
"id": "bnuq5ggf6jio2jc8wmne5y6n",
"inchikey": "OSRQNZONSWPZDU-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)Nc2ccc(O)cn2)c(=O)n(-c2ccccc2)n1C"
},
"children": [
{
"id": "cmisc0fyh01frboddfvtk6wwo",
"routeId": "cmisc0fyf01fibodd784t1y3y",
"moleculeId": "n9oz4bdx39nlf6xszilscvxv",
"parentId": "cmisc0fyg01fpboddw5f9gx6g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n9oz4bdx39nlf6xszilscvxv",
"inchikey": "DHFYEFAILLBNHD-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)O)c(=O)n(-c2ccccc2)n1C"
},
"children": []
},
{
"id": "cmisc0fyh01fsboddlpstlprz",
"routeId": "cmisc0fyf01fibodd784t1y3y",
"moleculeId": "pmrbm5kvfz3j3w9wwi0t06q1",
"parentId": "cmisc0fyg01fpboddw5f9gx6g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pmrbm5kvfz3j3w9wwi0t06q1",
"inchikey": "ZTWYBFHLUJUUDX-UHFFFAOYSA-N",
"smiles": "Nc1ccc(O)cn1"
},
"children": []
}
]
},
{
"id": "cmisc0fyg01fqboddaw2n67mi",
"routeId": "cmisc0fyf01fibodd784t1y3y",
"moleculeId": "kgn2kufe4n8yvz4ugcmy456d",
"parentId": "cmisc0fyg01foboddtlbac1bu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kgn2kufe4n8yvz4ugcmy456d",
"inchikey": "XIHHOUUTBZSYJH-UHFFFAOYSA-N",
"smiles": "NC(=O)c1cc(Cl)ccn1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0fyg01fnboddz3j7gq48",
"routeId": "cmisc0fyf01fibodd784t1y3y",
"moleculeId": "wztzv3c2x4ih5aunzfp4b33w",
"parentId": "cmisc0fyg01flboddze8tf4fn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wztzv3c2x4ih5aunzfp4b33w",
"inchikey": "AHWALFGBDFAJAI-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Oc1ccccc1"
},
"children": []
}
]
}
]
}
}