Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(C)c(CNC(=O)c2ccc(C(C)CCO)cc2)c(O)n1
InChiKey
ZPTDVDQCCXKSEX-UHFFFAOYSA-N
Route Content Hash
cf9c4d05668a2c49fb4d50e16b959e692499b183c1db648697ee88e201492253
Route Signature
a5fe7c0cc48a29708815a12473e80843acda3051701ee20798b504128130a05b
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00ju03gx19ddw8pp2qnw",
"signature": "a5fe7c0cc48a29708815a12473e80843acda3051701ee20798b504128130a05b",
"contentHash": "cf9c4d05668a2c49fb4d50e16b959e692499b183c1db648697ee88e201492253",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00jt03gw19ddsz40k03v",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01663",
"moleculeId": "mevvoh8ktyn4c7a4p2jae0th",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "mevvoh8ktyn4c7a4p2jae0th",
"inchikey": "ZPTDVDQCCXKSEX-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)c(CNC(=O)c2ccc(C(C)CCO)cc2)c(O)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00ju03gy19ddkbp5j0lp",
"routeId": "cmisc00ju03gx19ddw8pp2qnw",
"moleculeId": "mevvoh8ktyn4c7a4p2jae0th",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140315949A1;0336;1602477\",\"rsmi\":\"O[C:9](=[O:10])[c:11]1[cH:12][cH:13][c:14]([CH:15]([CH3:16])[CH2:17][CH2:18][OH:19])[cH:20][cH:21]1.[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[c:6]([CH2:7][NH2:8])[c:22]([OH:23])[n:24]1>CCN(CC)CC.ClCCl.On1nnc2ccccc21>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[c:6]([CH2:7][NH:8][C:9](=[O:10])[c:11]2[cH:12][cH:13][c:14]([CH:15]([CH3:16])[CH2:17][CH2:18][OH:19])[cH:20][cH:21]2)[c:22]([OH:23])[n:24]1\"}",
"molecule": {
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"smiles": "Cc1cc(C)c(CNC(=O)c2ccc(C(C)CCO)cc2)c(O)n1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20140315949A1;0335;1602476\",\"rsmi\":\"C[O:12][C:10]([c:9]1[cH:8][cH:7][c:6]([CH:2]([CH3:1])[CH2:3][CH2:4][OH:5])[cH:14][cH:13]1)=[O:11]>CO.Cl.O.O.[Li+].O>[CH3:1][CH:2]([CH2:3][CH2:4][OH:5])[c:6]1[cH:7][cH:8][c:9]([C:10](=[O:11])[OH:12])[cH:13][cH:14]1\"}",
"molecule": {
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"smiles": "CC(CCO)c1ccc(C(=O)O)cc1"
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{
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"metadata": "{\"ID\":\"US20140315949A1;0334;1602475\",\"rsmi\":\"C1CCC([O:13][CH2:12][CH2:11][CH:9]([c:8]2[cH:7][cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:15][cH:14]2)[CH3:10])OC1>CO.Cc1ccc(S(=O)(=O)O)cc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([CH:9]([CH3:10])[CH2:11][CH2:12][OH:13])[cH:14][cH:15]1\"}",
"molecule": {
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"smiles": "COC(=O)c1ccc(C(C)CCO)cc1"
},
"children": [
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"metadata": "{\"ID\":\"US20140315949A1;0333;1602474\",\"rsmi\":\"Br[c:5]1[cH:6][cH:7][c:8]([CH:9]([CH3:10])[CH2:11][CH2:12][O:13][CH:14]2[CH2:15][CH2:16][CH2:17][CH2:18][O:19]2)[cH:20][cH:21]1.C[C:3](O)=[O:4].[CH3:1][OH:2]>CC(=O)O.CCN(CC)CC.[Pd+2].c1ccc(P(CCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([CH:9]([CH3:10])[CH2:11][CH2:12][O:13][CH:14]2[CH2:15][CH2:16][CH2:17][CH2:18][O:19]2)[cH:20][cH:21]1\"}",
"molecule": {
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},
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{
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"isLeaf": true,
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"molecule": {
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"smiles": "CC(=O)O"
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{
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"parentId": "cmisc00jv03h219ddony0cm02",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140315949A1;0332;1602473\",\"rsmi\":\"[CH3:1][CH:2]([CH2:3][CH2:4][OH:5])[c:12]1[cH:13][cH:14][c:15]([Br:16])[cH:17][cH:18]1.[CH:6]1=[CH:7][CH2:8][CH2:9][CH2:10][O:11]1>Cc1ccc(S(=O)(=O)O)cc1.ClCCl>[CH3:1][CH:2]([CH2:3][CH2:4][O:5][CH:6]1[CH2:7][CH2:8][CH2:9][CH2:10][O:11]1)[c:12]1[cH:13][cH:14][c:15]([Br:16])[cH:17][cH:18]1\"}",
"molecule": {
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"inchikey": "XISZYEIXZPJPLD-UHFFFAOYSA-N",
"smiles": "CC(CCOC1CCCCO1)c1ccc(Br)cc1"
},
"children": [
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"molecule": {
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"inchikey": "BUDQDWGNQVEFAC-UHFFFAOYSA-N",
"smiles": "C1=COCCC1"
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{
"id": "cmisc00jv03h719ddc8uolhai",
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"metadata": "{\"ID\":\"US20140315949A1;0319;1602464\",\"rsmi\":\"O=[C:4]([CH2:3][CH:2]([CH3:1])[c:6]1[cH:7][cH:8][c:9]([Br:10])[cH:11][cH:12]1)[OH:5]>B.C1CCOC1>[CH3:1][CH:2]([CH2:3][CH2:4][OH:5])[c:6]1[cH:7][cH:8][c:9]([Br:10])[cH:11][cH:12]1\"}",
"molecule": {
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"inchikey": "SZZYXAIXWPKHOB-UHFFFAOYSA-N",
"smiles": "CC(CCO)c1ccc(Br)cc1"
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"children": [
{
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"smiles": "CC(CC(=O)O)c1ccc(Br)cc1"
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]
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{
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"molecule": {
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"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
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}
]
},
{
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"molecule": {
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"smiles": "Cc1cc(C)c(CN)c(O)n1"
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}
]
}
}