Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)C1(Cc2ccccc2)CCCC1
InChiKey
GJRALUHKSWGMDR-FQEVSTJZSA-N
Route Content Hash
ccd50b1ff69ac57df4344bbe8b7a0ea66349cfe07dcaebddbf7789b107966ec4
Route Signature
c76bd6bf12c357c1ef1bfb8be0707e865a9d4b75612b820544a60e59e14a8a3f
Synthesis route with 4 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc005001sl19dd4q65207s",
"signature": "c76bd6bf12c357c1ef1bfb8be0707e865a9d4b75612b820544a60e59e14a8a3f",
"contentHash": "ccd50b1ff69ac57df4344bbe8b7a0ea66349cfe07dcaebddbf7789b107966ec4",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc005001sk19ddnrd4fd40",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-03450",
"moleculeId": "ecu7di840piy6kspme4zjnfp",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ecu7di840piy6kspme4zjnfp",
"inchikey": "GJRALUHKSWGMDR-FQEVSTJZSA-N",
"smiles": "COC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)C1(Cc2ccccc2)CCCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc005101sm19ddl414dbq8",
"routeId": "cmisc005001sl19dd4q65207s",
"moleculeId": "ecu7di840piy6kspme4zjnfp",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040210051A1;0170;199929\",\"rsmi\":\"O=[N+:11]([O-])[c:10]1[cH:9][cH:8][c:7]([CH2:6][C@@H:5]([C:3]([O:2][CH3:1])=[O:4])[NH:14][C:15](=[O:16])[C:17]2([CH2:18][c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[CH2:25][CH2:26][CH2:27][CH2:28]2)[cH:13][cH:12]1>CCO>[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH2:6][c:7]1[cH:8][cH:9][c:10]([NH2:11])[cH:12][cH:13]1)[NH:14][C:15](=[O:16])[C:17]1([CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[CH2:25][CH2:26][CH2:27][CH2:28]1\"}",
"molecule": {
"id": "ecu7di840piy6kspme4zjnfp",
"inchikey": "GJRALUHKSWGMDR-FQEVSTJZSA-N",
"smiles": "COC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)C1(Cc2ccccc2)CCCC1"
},
"children": [
{
"id": "cmisc005101sn19ddwtx6sjds",
"routeId": "cmisc005001sl19dd4q65207s",
"moleculeId": "fwa4uz4gcqmc7r4iof6euaoq",
"parentId": "cmisc005101sm19ddl414dbq8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040210051A1;0168;199928\",\"rsmi\":\"O[C:17](=[O:18])[C:19]1([CH2:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[CH2:27][CH2:28][CH2:29][CH2:30]1.[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH2:6][c:7]1[cH:8][cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]1)[NH2:16]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH2:6][c:7]1[cH:8][cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]1)[NH:16][C:17](=[O:18])[C:19]1([CH2:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[CH2:27][CH2:28][CH2:29][CH2:30]1\"}",
"molecule": {
"id": "fwa4uz4gcqmc7r4iof6euaoq",
"inchikey": "RDZVAXKEYHWVEZ-FQEVSTJZSA-N",
"smiles": "COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)C1(Cc2ccccc2)CCCC1"
},
"children": [
{
"id": "cmisc005101so19ddaowj3sn0",
"routeId": "cmisc005001sl19dd4q65207s",
"moleculeId": "cvfohoi9dx2aqstjbqmvlvi9",
"parentId": "cmisc005101sn19ddwtx6sjds",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cvfohoi9dx2aqstjbqmvlvi9",
"inchikey": "FUFUQQWIXMPZFU-VIFPVBQESA-N",
"smiles": "COC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1"
},
"children": []
},
{
"id": "cmisc005101sp19ddrnnfa959",
"routeId": "cmisc005001sl19dd4q65207s",
"moleculeId": "x3wexr19ngll9n1p8p2a3lut",
"parentId": "cmisc005101sn19ddwtx6sjds",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040210051A1;0136;199922\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[C:4]1([CH2:5][c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[CH2:12][CH2:13][CH2:14][CH2:15]1>C1CCOC1.CO.O.O.[Li+].O>[O:1]=[C:2]([OH:3])[C:4]1([CH2:5][c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[CH2:12][CH2:13][CH2:14][CH2:15]1\"}",
"molecule": {
"id": "x3wexr19ngll9n1p8p2a3lut",
"inchikey": "PJWROSNRJZXGHJ-UHFFFAOYSA-N",
"smiles": "O=C(O)C1(Cc2ccccc2)CCCC1"
},
"children": [
{
"id": "cmisc005101sq19dd9jlhnl5r",
"routeId": "cmisc005001sl19dd4q65207s",
"moleculeId": "vwnm7cdpedhjlsysuc2akaej",
"parentId": "cmisc005101sp19ddrnnfa959",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040210051A1;0134;199921\",\"rsmi\":\"Br[CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:14][CH2:15][CH2:16][CH2:17]1>C1CCOC1.CC(C)NC(C)C.[Li]CCCC>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1([CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[CH2:14][CH2:15][CH2:16][CH2:17]1\"}",
"molecule": {
"id": "vwnm7cdpedhjlsysuc2akaej",
"inchikey": "ITCUHAZEOGHWIT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1(Cc2ccccc2)CCCC1"
},
"children": [
{
"id": "cmisc005101sr19ddwo6j3shq",
"routeId": "cmisc005001sl19dd4q65207s",
"moleculeId": "kgxan25tcknnybn1tgn8d2zi",
"parentId": "cmisc005101sq19dd9jlhnl5r",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kgxan25tcknnybn1tgn8d2zi",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"children": []
},
{
"id": "cmisc005201ss19ddyb4t16u7",
"routeId": "cmisc005001sl19dd4q65207s",
"moleculeId": "eubpxpb3cssc2x6z08rrqnn8",
"parentId": "cmisc005101sq19dd9jlhnl5r",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eubpxpb3cssc2x6z08rrqnn8",
"inchikey": "UWSJCCUODNDXOT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCCC1"
},
"children": []
}
]
}
]
}
]
}
]
}
}