Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cccc(S(=O)(=O)Nc2ccc(C(C)C)n(CC(=O)O)c2=O)c1
InChiKey
WCPANWMPPUHOAF-UHFFFAOYSA-N
Route Content Hash
eb4d8225a61151b4237b5072e7ebf6fb1f0eb891f7e19ea82f3985f10a75cdc0
Route Signature
1f08c45d54d19e17d7e8a8622660a389bd69fc04c3706318dda6a9b6a2eb5c80
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": "cmisc00d902px19dd38ilz1ea",
"signature": "1f08c45d54d19e17d7e8a8622660a389bd69fc04c3706318dda6a9b6a2eb5c80",
"contentHash": "eb4d8225a61151b4237b5072e7ebf6fb1f0eb891f7e19ea82f3985f10a75cdc0",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00d902pw19ddwjimymw6",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01751",
"moleculeId": "qffgipy7ugkhtp4eiftt4znz",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qffgipy7ugkhtp4eiftt4znz",
"inchikey": "WCPANWMPPUHOAF-UHFFFAOYSA-N",
"smiles": "Cc1cccc(S(=O)(=O)Nc2ccc(C(C)C)n(CC(=O)O)c2=O)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00da02py19ddpsshbacf",
"routeId": "cmisc00d902px19dd38ilz1ea",
"moleculeId": "qffgipy7ugkhtp4eiftt4znz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060211719A1;0531;388388\",\"rsmi\":\"CC(C)(C)[O:22][C:20]([CH2:19][n:18]1[c:14]([CH:15]([CH3:16])[CH3:17])[cH:13][cH:12][c:11]([NH:10][S:7]([c:6]2[cH:5][cH:4][cH:3][c:2]([CH3:1])[cH:25]2)(=[O:8])=[O:9])[c:23]1=[O:24])=[O:21]>ClCCl.O=C(O)C(F)(F)F>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([S:7](=[O:8])(=[O:9])[NH:10][c:11]2[cH:12][cH:13][c:14]([CH:15]([CH3:16])[CH3:17])[n:18]([CH2:19][C:20](=[O:21])[OH:22])[c:23]2=[O:24])[cH:25]1\"}",
"molecule": {
"id": "qffgipy7ugkhtp4eiftt4znz",
"inchikey": "WCPANWMPPUHOAF-UHFFFAOYSA-N",
"smiles": "Cc1cccc(S(=O)(=O)Nc2ccc(C(C)C)n(CC(=O)O)c2=O)c1"
},
"children": [
{
"id": "cmisc00da02pz19ddbvhlm4d2",
"routeId": "cmisc00d902px19dd38ilz1ea",
"moleculeId": "hfyup6ni4qhlwcbwnx80e82q",
"parentId": "cmisc00da02py19ddpsshbacf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060211719A1;0530;388387\",\"rsmi\":\"Cl[S:7]([c:6]1[cH:5][cH:4][cH:3][c:2]([CH3:1])[cH:29]1)(=[O:8])=[O:9].[NH2:10][c:11]1[cH:12][cH:13][c:14]([CH:15]([CH3:16])[CH3:17])[n:18]([CH2:19][C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26])[c:27]1=[O:28]>ClCCl>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([S:7](=[O:8])(=[O:9])[NH:10][c:11]2[cH:12][cH:13][c:14]([CH:15]([CH3:16])[CH3:17])[n:18]([CH2:19][C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26])[c:27]2=[O:28])[cH:29]1\"}",
"molecule": {
"id": "hfyup6ni4qhlwcbwnx80e82q",
"inchikey": "GROIPRBHJFBSAW-UHFFFAOYSA-N",
"smiles": "Cc1cccc(S(=O)(=O)Nc2ccc(C(C)C)n(CC(=O)OC(C)(C)C)c2=O)c1"
},
"children": [
{
"id": "cmisc00da02q019ddn3yzhlvz",
"routeId": "cmisc00d902px19dd38ilz1ea",
"moleculeId": "u5icux77m3mgdxxvq2sw5ahr",
"parentId": "cmisc00da02pz19ddbvhlm4d2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060211719A1;0529;388386\",\"rsmi\":\"O=C(OCc1ccccc1)[NH:8][c:7]1[cH:6][cH:5][c:4]([CH:2]([CH3:1])[CH3:3])[n:11]([CH2:12][C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[c:9]1=[O:10]>CO.[Pd]>[CH3:1][CH:2]([CH3:3])[c:4]1[cH:5][cH:6][c:7]([NH2:8])[c:9](=[O:10])[n:11]1[CH2:12][C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19]\"}",
"molecule": {
"id": "u5icux77m3mgdxxvq2sw5ahr",
"inchikey": "FPASJNTZTZPGFO-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc(N)c(=O)n1CC(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisc00da02q219ddif714lum",
"routeId": "cmisc00d902px19dd38ilz1ea",
"moleculeId": "dnyu1csa7ftll8jkp9rz0xgw",
"parentId": "cmisc00da02q019ddn3yzhlvz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060211719A1;0528;388385\",\"rsmi\":\"Br[CH2:22][C:23](=[O:24])[O:25][C:26]([CH3:27])([CH3:28])[CH3:29].[CH3:1][CH:2]([CH3:3])[c:4]1[cH:5][cH:6][c:7]([NH:8][C:9](=[O:10])[O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[c:19](=[O:20])[nH:21]1>C1CCOC1.C[Si](C)(C)N[Si](C)(C)C.[Li+]>[CH3:1][CH:2]([CH3:3])[c:4]1[cH:5][cH:6][c:7]([NH:8][C:9](=[O:10])[O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[c:19](=[O:20])[n:21]1[CH2:22][C:23](=[O:24])[O:25][C:26]([CH3:27])([CH3:28])[CH3:29]\"}",
"molecule": {
"id": "dnyu1csa7ftll8jkp9rz0xgw",
"inchikey": "MCWCNCQCMWAWHW-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc(NC(=O)OCc2ccccc2)c(=O)n1CC(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisc00db02q319dd8725jhgk",
"routeId": "cmisc00d902px19dd38ilz1ea",
"moleculeId": "dqst17sbnokhoeaygztn4mle",
"parentId": "cmisc00da02q219ddif714lum",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dqst17sbnokhoeaygztn4mle",
"inchikey": "BNWCETAHAJSBFG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CBr"
},
"children": []
},
{
"id": "cmisc00db02q419ddc9zv0noi",
"routeId": "cmisc00d902px19dd38ilz1ea",
"moleculeId": "sg4zk4gehjptjfvq4rwbfo40",
"parentId": "cmisc00da02q219ddif714lum",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060211719A1;0527;388384\",\"rsmi\":\"O[C:9]([c:7]1[cH:6][cH:5][c:4]([CH:2]([CH3:1])[CH3:3])[nH:21][c:19]1=[O:20])=[O:10].[N-]=[N+]=[N:8]P(=O)(c1ccccc1)c1ccccc1.[OH:11][CH2:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1>C1COCCO1.CCN(CC)CC>[CH3:1][CH:2]([CH3:3])[c:4]1[cH:5][cH:6][c:7]([NH:8][C:9](=[O:10])[O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[c:19](=[O:20])[nH:21]1\"}",
"molecule": {
"id": "sg4zk4gehjptjfvq4rwbfo40",
"inchikey": "BVNGQISHJWHNEW-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc(NC(=O)OCc2ccccc2)c(=O)[nH]1"
},
"children": [
{
"id": "cmisc00db02q519ddtdxny67k",
"routeId": "cmisc00d902px19dd38ilz1ea",
"moleculeId": "deabi0ydhvu73ayqfbi49u03",
"parentId": "cmisc00db02q419ddc9zv0noi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "deabi0ydhvu73ayqfbi49u03",
"inchikey": "ZQOMVYJXWOMHKP-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc(C(=O)O)c(O)n1"
},
"children": []
},
{
"id": "cmisc00db02q619ddydfjaq2c",
"routeId": "cmisc00d902px19dd38ilz1ea",
"moleculeId": "hin3c4s5la5gqh1rkyjko0g4",
"parentId": "cmisc00db02q419ddc9zv0noi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hin3c4s5la5gqh1rkyjko0g4",
"inchikey": "WVDDGKGOMKODPV-UHFFFAOYSA-N",
"smiles": "OCc1ccccc1"
},
"children": []
},
{
"id": "cmisc00db02q719ddnov378tw",
"routeId": "cmisc00d902px19dd38ilz1ea",
"moleculeId": "u4lidylo469izlivzsn079o7",
"parentId": "cmisc00db02q419ddc9zv0noi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u4lidylo469izlivzsn079o7",
"inchikey": "MKRTXPORKIRPDG-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc00da02q119ddqwg7atyu",
"routeId": "cmisc00d902px19dd38ilz1ea",
"moleculeId": "ike5uk390lyr0ackpt11uiar",
"parentId": "cmisc00da02pz19ddbvhlm4d2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ike5uk390lyr0ackpt11uiar",
"inchikey": "KFPMLWUKHQMEBU-UHFFFAOYSA-N",
"smiles": "Cc1cccc(S(=O)(=O)Cl)c1"
},
"children": []
}
]
}
]
}
}