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 (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwz1014szfddtme60nbr",
"signature": "9b421b5d2b8606ef0fef562fc7d6ac340294f9adece5bb5797b722daeeb0965e",
"contentHash": "e547d7fddec61f2190fd61abdec61ad624dd4e201e59af12a00a4e50af0adfe8",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisbzwz1014rzfddxa7gsybn",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"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": 1
},
"rootNode": {
"id": "cmisbzwz2014tzfdd6jj2fcbd",
"routeId": "cmisbzwz1014szfddtme60nbr",
"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": "cmisbzwz2014uzfdddhc5iutu",
"routeId": "cmisbzwz1014szfddtme60nbr",
"moleculeId": "imlwen15e23odh71vyzb06jd",
"parentId": "cmisbzwz2014tzfdd6jj2fcbd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "OPKOKAMJFNKNAS-UHFFFAOYSA-N",
"smiles": "CNCCO"
},
"children": []
},
{
"id": "cmisbzwz2014vzfddpi70rv7x",
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"moleculeId": "lbzbr1za3w34m9a3o2lccaub",
"parentId": "cmisbzwz2014tzfdd6jj2fcbd",
"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": {
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"inchikey": "CKONOPUSAYRCDJ-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)Nc2ccc(Oc3ccnc(NC(=O)Oc4ccccc4)c3)cn2)c(=O)n(-c2ccccc2)n1C"
},
"children": [
{
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"routeId": "cmisbzwz1014szfddtme60nbr",
"moleculeId": "jhcz28jojk3shgbrwelyespz",
"parentId": "cmisbzwz2014vzfddpi70rv7x",
"isLeaf": false,
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"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": "cmisbzwz3014yzfddjnfi1ups",
"routeId": "cmisbzwz1014szfddtme60nbr",
"moleculeId": "it85nfu7vboeszeuf9bkktgq",
"parentId": "cmisbzwz2014wzfddfq2hxxim",
"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": "cmisbzwz3014zzfddfphdg8o7",
"routeId": "cmisbzwz1014szfddtme60nbr",
"moleculeId": "bnuq5ggf6jio2jc8wmne5y6n",
"parentId": "cmisbzwz3014yzfddjnfi1ups",
"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": {
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"smiles": "Cc1c(C(=O)Nc2ccc(O)cn2)c(=O)n(-c2ccccc2)n1C"
},
"children": [
{
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"reactionHash": null,
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"molecule": {
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"smiles": "Cc1c(C(=O)O)c(=O)n(-c2ccccc2)n1C"
},
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},
{
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"molecule": {
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{
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"metadata": "{\"ID\":\"US20150141463A1;0307;1693119\",\"rsmi\":\"O[C:2](=[O:3])[c:4]1[n:5][cH:6][cH:7][c:8]([Cl:9])[cH:10]1.[NH3:1]>CCN(CC)CC.CN(C)C=O.ClCCl.O=S(Cl)Cl>[NH2:1][C:2](=[O:3])[c:4]1[n:5][cH:6][cH:7][c:8]([Cl:9])[cH:10]1\"}",
"molecule": {
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"smiles": "NC(=O)c1cc(Cl)ccn1"
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{
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"molecule": {
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"smiles": "O=C(O)c1cc(Cl)ccn1"
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}
]
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]
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]
},
{
"id": "cmisbzwz3014xzfddpt6tztja",
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"molecule": {
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"smiles": "O=C(Cl)Oc1ccccc1"
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}
]
}
]
}
}