Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@@H](NCc1ccc(Cl)c(OCC2CCCN(C)C2)c1)c1cccc(Cl)c1
InChiKey
PMLLPQIGACARGX-PYUWXLGESA-N
Route Content Hash
94ae837367ec1b6f4a79f622761fc4a8224b46a10f6967e578612584a946472b
Route Signature
b77e03bc64733e81f81ada084580242f69cfdc2e6e7da17c2d8860c4de34a943
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": "cmisc00h0035319ddijuo1y4g",
"signature": "b77e03bc64733e81f81ada084580242f69cfdc2e6e7da17c2d8860c4de34a943",
"contentHash": "94ae837367ec1b6f4a79f622761fc4a8224b46a10f6967e578612584a946472b",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00h0035219ddv8eeb4es",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00637",
"moleculeId": "urovq129rw2ei42m5sw9f9qp",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "urovq129rw2ei42m5sw9f9qp",
"inchikey": "PMLLPQIGACARGX-PYUWXLGESA-N",
"smiles": "C[C@@H](NCc1ccc(Cl)c(OCC2CCCN(C)C2)c1)c1cccc(Cl)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00h0035419dd6qa5yxah",
"routeId": "cmisc00h0035319ddijuo1y4g",
"moleculeId": "urovq129rw2ei42m5sw9f9qp",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080221101A1;0393;609342\",\"rsmi\":\"Cl[CH2:9][CH:10]1[CH2:11][CH2:12][CH2:13][N:14]([CH3:15])[CH2:16]1.[CH3:1][C@@H:2]([NH:3][CH2:4][c:5]1[cH:6][c:7]([OH:8])[c:17]([Cl:18])[cH:19][cH:20]1)[c:21]1[cH:22][c:23]([Cl:24])[cH:25][cH:26][cH:27]1>CC#N.O=C(O)C(F)(F)F.O=C(O)O.[Cs+].[Cs+]>[CH3:1][C@@H:2]([NH:3][CH2:4][c:5]1[cH:6][c:7]([O:8][CH2:9][CH:10]2[CH2:11][CH2:12][CH2:13][N:14]([CH3:15])[CH2:16]2)[c:17]([Cl:18])[cH:19][cH:20]1)[c:21]1[cH:22][c:23]([Cl:24])[cH:25][cH:26][cH:27]1\"}",
"molecule": {
"id": "urovq129rw2ei42m5sw9f9qp",
"inchikey": "PMLLPQIGACARGX-PYUWXLGESA-N",
"smiles": "C[C@@H](NCc1ccc(Cl)c(OCC2CCCN(C)C2)c1)c1cccc(Cl)c1"
},
"children": [
{
"id": "cmisc00h1035519dd05t3w7lj",
"routeId": "cmisc00h0035319ddijuo1y4g",
"moleculeId": "vukvyaxhhekrvsv0pwz68ff6",
"parentId": "cmisc00h0035419dd6qa5yxah",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vukvyaxhhekrvsv0pwz68ff6",
"inchikey": "FFOIFAAVWJZLFE-UHFFFAOYSA-N",
"smiles": "CN1CCCC(CCl)C1"
},
"children": []
},
{
"id": "cmisc00h1035619dd6rwe4atj",
"routeId": "cmisc00h0035319ddijuo1y4g",
"moleculeId": "y22knmf8bgchzerb32mk42g3",
"parentId": "cmisc00h0035419dd6qa5yxah",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080221101A1;0392;609341\",\"rsmi\":\"CC(C)(C)[Si](C)(C)[O:8][c:7]1[cH:6][c:5]([CH2:4][NH:3][C@H:2]([CH3:1])[c:13]2[cH:14][c:15]([Cl:16])[cH:17][cH:18][cH:19]2)[cH:12][cH:11][c:9]1[Cl:10]>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.F>[CH3:1][C@@H:2]([NH:3][CH2:4][c:5]1[cH:6][c:7]([OH:8])[c:9]([Cl:10])[cH:11][cH:12]1)[c:13]1[cH:14][c:15]([Cl:16])[cH:17][cH:18][cH:19]1\"}",
"molecule": {
"id": "y22knmf8bgchzerb32mk42g3",
"inchikey": "DCQZHOAMZHRGQQ-SNVBAGLBSA-N",
"smiles": "C[C@@H](NCc1ccc(Cl)c(O)c1)c1cccc(Cl)c1"
},
"children": [
{
"id": "cmisc00h1035719dd6lm6wcbc",
"routeId": "cmisc00h0035319ddijuo1y4g",
"moleculeId": "gf7pwv35g1vaf7m63wz2ulnf",
"parentId": "cmisc00h1035619dd6rwe4atj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080221101A1;0391;609340\",\"rsmi\":\"Br[CH2:4][c:5]1[cH:6][c:7]([O:8][Si:9]([CH3:10])([CH3:11])[C:12]([CH3:13])([CH3:14])[CH3:15])[c:16]([Cl:17])[cH:18][cH:19]1.[CH3:1][C@@H:2]([NH2:3])[c:20]1[cH:21][c:22]([Cl:23])[cH:24][cH:25][cH:26]1>CCOCC.CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][C@@H:2]([NH:3][CH2:4][c:5]1[cH:6][c:7]([O:8][Si:9]([CH3:10])([CH3:11])[C:12]([CH3:13])([CH3:14])[CH3:15])[c:16]([Cl:17])[cH:18][cH:19]1)[c:20]1[cH:21][c:22]([Cl:23])[cH:24][cH:25][cH:26]1\"}",
"molecule": {
"id": "gf7pwv35g1vaf7m63wz2ulnf",
"inchikey": "DGTXTNUFROWJRW-OAHLLOKOSA-N",
"smiles": "C[C@@H](NCc1ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c1)c1cccc(Cl)c1"
},
"children": [
{
"id": "cmisc00h1035819dd9cl517hf",
"routeId": "cmisc00h0035319ddijuo1y4g",
"moleculeId": "wh113p9psgn5hjmleiztgrqb",
"parentId": "cmisc00h1035719dd6lm6wcbc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080221101A1;0390;609339\",\"rsmi\":\"O=C1CCC(=O)N1[Br:16].[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[c:10]([Cl:11])[cH:12][cH:13][c:14]([CH3:15])[cH:17]1>ClC(Cl)Cl.O=C(OOC(=O)c1ccccc1)c1ccccc1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[c:10]([Cl:11])[cH:12][cH:13][c:14]([CH2:15][Br:16])[cH:17]1\"}",
"molecule": {
"id": "wh113p9psgn5hjmleiztgrqb",
"inchikey": "DODZSURBBAXONE-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Oc1cc(CBr)ccc1Cl"
},
"children": [
{
"id": "cmisc00h1035a19ddd6zhti14",
"routeId": "cmisc00h0035319ddijuo1y4g",
"moleculeId": "cgn3r3zfz6keurrtfk3dam5d",
"parentId": "cmisc00h1035819dd9cl517hf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080221101A1;0389;609338\",\"rsmi\":\"Cl[Si:6]([CH3:7])([CH3:8])[C:9]([CH3:10])([CH3:11])[CH3:12].[CH3:1][c:2]1[cH:3][c:4]([OH:5])[c:13]([Cl:14])[cH:15][cH:16]1>CCN(CC)CC.CCOCC.CN(C)C=O.CN(C)c1ccncc1>[CH3:1][c:2]1[cH:3][c:4]([O:5][Si:6]([CH3:7])([CH3:8])[C:9]([CH3:10])([CH3:11])[CH3:12])[c:13]([Cl:14])[cH:15][cH:16]1\"}",
"molecule": {
"id": "cgn3r3zfz6keurrtfk3dam5d",
"inchikey": "WKBFVGPNLRCTCB-UHFFFAOYSA-N",
"smiles": "Cc1ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c1"
},
"children": [
{
"id": "cmisc00h1035c19ddjvdjilwj",
"routeId": "cmisc00h0035319ddijuo1y4g",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisc00h1035a19ddd6zhti14",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisc00h1035d19dd5hyvygud",
"routeId": "cmisc00h0035319ddijuo1y4g",
"moleculeId": "itd6xcivxro4l4pnj74f2f6f",
"parentId": "cmisc00h1035a19ddd6zhti14",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "itd6xcivxro4l4pnj74f2f6f",
"inchikey": "SMFHPCZZAAMJJO-UHFFFAOYSA-N",
"smiles": "Cc1ccc(Cl)c(O)c1"
},
"children": []
}
]
},
{
"id": "cmisc00h1035b19dd5icmnghs",
"routeId": "cmisc00h0035319ddijuo1y4g",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc00h1035819dd9cl517hf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
},
{
"id": "cmisc00h1035919dd9k89sv9b",
"routeId": "cmisc00h0035319ddijuo1y4g",
"moleculeId": "y385usxuu0aco6xkfmllyjnn",
"parentId": "cmisc00h1035719dd6lm6wcbc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y385usxuu0aco6xkfmllyjnn",
"inchikey": "DQEYVZASLGNODG-ZCFIWIBFSA-N",
"smiles": "C[C@@H](N)c1cccc(Cl)c1"
},
"children": []
}
]
}
]
}
]
}
}