Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)Nc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1
InChiKey
MHGYXMSVSFEOPY-WTKPLQERSA-N
Route Content Hash
8fcc7d0b38c2651d603ef39c7fd83174b5e9607edef325de76afeae7484539a9
Route Signature
2b2da4d279cc658a1586504fcc8525b9fa6b9e6e92e10318e4eb2fd869cc98c5
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": "cmisc00iq03c019ddmte2labo",
"signature": "2b2da4d279cc658a1586504fcc8525b9fa6b9e6e92e10318e4eb2fd869cc98c5",
"contentHash": "8fcc7d0b38c2651d603ef39c7fd83174b5e9607edef325de76afeae7484539a9",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00iq03bz19ddqhjfutyr",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00601",
"moleculeId": "qfvjo63uw41owi7f0uye0sdn",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qfvjo63uw41owi7f0uye0sdn",
"inchikey": "MHGYXMSVSFEOPY-WTKPLQERSA-N",
"smiles": "COC(=O)Nc1cc(NC2CC2)n2ncc(/C=C3\\NC(=O)NC3=O)c2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00ir03c119ddc6raon0f",
"routeId": "cmisc00iq03c019ddmte2labo",
"moleculeId": "qfvjo63uw41owi7f0uye0sdn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110152240A1;0453;1072559\",\"rsmi\":\"O=[CH:10][c:9]1[c:8]2[n:7][c:6]([NH:5][C:3]([O:2][CH3:1])=[O:4])[cH:26][c:21]([NH:22][CH:23]3[CH2:24][CH2:25]3)[n:20]2[n:19][cH:18]1.[CH2:11]1[NH:12][C:13](=[O:14])[NH:15][C:16]1=[O:17]>C1CCNCC1.CCO>[CH3:1][O:2][C:3](=[O:4])[NH:5][c:6]1[n:7][c:8]2[c:9](/[CH:10]=[C:11]3\\\\[NH:12][C:13](=[O:14])[NH:15][C:16]3=[O:17])[cH:18][n:19][n:20]2[c:21]([NH:22][CH:23]2[CH2:24][CH2:25]2)[cH:26]1\"}",
"molecule": {
"id": "qfvjo63uw41owi7f0uye0sdn",
"inchikey": "MHGYXMSVSFEOPY-WTKPLQERSA-N",
"smiles": "COC(=O)Nc1cc(NC2CC2)n2ncc(/C=C3\\NC(=O)NC3=O)c2n1"
},
"children": [
{
"id": "cmisc00ir03c219dd3mx8mhtf",
"routeId": "cmisc00iq03c019ddmte2labo",
"moleculeId": "hegba3n98v42y3ttc8xmyfp8",
"parentId": "cmisc00ir03c119ddc6raon0f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110152240A1;0451;1072558\",\"rsmi\":\"Cl[C:3]([O:2][CH3:1])=[O:4].[NH2:5][c:6]1[n:7][c:8]2[c:9]([CH:10]=[O:11])[cH:12][n:13][n:14]2[c:15]([NH:16][CH:17]2[CH2:18][CH2:19]2)[cH:20]1>C1CCOC1.CCN(C(C)C)C(C)C>[CH3:1][O:2][C:3](=[O:4])[NH:5][c:6]1[n:7][c:8]2[c:9]([CH:10]=[O:11])[cH:12][n:13][n:14]2[c:15]([NH:16][CH:17]2[CH2:18][CH2:19]2)[cH:20]1\"}",
"molecule": {
"id": "hegba3n98v42y3ttc8xmyfp8",
"inchikey": "OVSCXQDHQNPFRR-UHFFFAOYSA-N",
"smiles": "COC(=O)Nc1cc(NC2CC2)n2ncc(C=O)c2n1"
},
"children": [
{
"id": "cmisc00ir03c419dd0v94d1ri",
"routeId": "cmisc00iq03c019ddmte2labo",
"moleculeId": "jacc2bveowej9u85f56zqnhi",
"parentId": "cmisc00ir03c219dd3mx8mhtf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jacc2bveowej9u85f56zqnhi",
"inchikey": "XMJHPCRAQCTCFT-UHFFFAOYSA-N",
"smiles": "COC(=O)Cl"
},
"children": []
},
{
"id": "cmisc00ir03c519ddk2jw8xxm",
"routeId": "cmisc00iq03c019ddmte2labo",
"moleculeId": "oxz0y4a323pkweauawjeng9m",
"parentId": "cmisc00ir03c219dd3mx8mhtf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110152240A1;1086;1072682\",\"rsmi\":\"[N-]=[N+]=[N:1][c:2]1[n:3][c:4]2[c:5]([CH:6]=[O:7])[cH:8][n:9][n:10]2[c:11]([NH:12][CH:13]2[CH2:14][CH2:15]2)[cH:16]1>CCO.[Pd]>[NH2:1][c:2]1[n:3][c:4]2[c:5]([CH:6]=[O:7])[cH:8][n:9][n:10]2[c:11]([NH:12][CH:13]2[CH2:14][CH2:15]2)[cH:16]1\"}",
"molecule": {
"id": "oxz0y4a323pkweauawjeng9m",
"inchikey": "DNKCWCSIJWZWCD-UHFFFAOYSA-N",
"smiles": "Nc1cc(NC2CC2)n2ncc(C=O)c2n1"
},
"children": [
{
"id": "cmisc00ir03c619dd6psf2w7w",
"routeId": "cmisc00iq03c019ddmte2labo",
"moleculeId": "cnz82hs6n4b26sqditqm9h0b",
"parentId": "cmisc00ir03c519ddk2jw8xxm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110152240A1;1084;1072681\",\"rsmi\":\"Cl[c:4]1[n:5][c:6]2[c:7]([CH:8]=[O:9])[cH:10][n:11][n:12]2[c:13]([NH:14][CH:15]2[CH2:16][CH2:17]2)[cH:18]1.[N-:1]=[N+:2]=[N-:3]>CN(C)C=O.O.[Na+]>[N-:1]=[N+:2]=[N:3][c:4]1[n:5][c:6]2[c:7]([CH:8]=[O:9])[cH:10][n:11][n:12]2[c:13]([NH:14][CH:15]2[CH2:16][CH2:17]2)[cH:18]1\"}",
"molecule": {
"id": "cnz82hs6n4b26sqditqm9h0b",
"inchikey": "BHBLUQKXXFKFBB-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=Nc1cc(NC2CC2)n2ncc(C=O)c2n1"
},
"children": [
{
"id": "cmisc00is03c719dd3qnauya0",
"routeId": "cmisc00iq03c019ddmte2labo",
"moleculeId": "jdzj3fkpolfpzkrkdy23u8wj",
"parentId": "cmisc00ir03c619dd6psf2w7w",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110152240A1;0421;1072551\",\"rsmi\":\"CN(C)[CH:2]=[O:1].[cH:3]1[c:4]2[n:5][c:6]([Cl:7])[cH:8][c:9]([NH:10][CH:11]3[CH2:12][CH2:13]3)[n:14]2[n:15][cH:16]1>O=P(Cl)(Cl)Cl>[O:1]=[CH:2][c:3]1[c:4]2[n:5][c:6]([Cl:7])[cH:8][c:9]([NH:10][CH:11]3[CH2:12][CH2:13]3)[n:14]2[n:15][cH:16]1\"}",
"molecule": {
"id": "jdzj3fkpolfpzkrkdy23u8wj",
"inchikey": "YSOZCUCGNNFPOR-UHFFFAOYSA-N",
"smiles": "O=Cc1cnn2c(NC3CC3)cc(Cl)nc12"
},
"children": [
{
"id": "cmisc00is03c919dd2d7maoo5",
"routeId": "cmisc00iq03c019ddmte2labo",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisc00is03c719dd3qnauya0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"children": []
},
{
"id": "cmisc00is03ca19dduiqdt70p",
"routeId": "cmisc00iq03c019ddmte2labo",
"moleculeId": "nnj7g5tqwj4gi2j3534qvq6t",
"parentId": "cmisc00is03c719dd3qnauya0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110152240A1;0419;1072550\",\"rsmi\":\"Cl[c:9]1[n:8]2[c:4]([n:3][c:2]([Cl:1])[cH:14]1)[cH:5][cH:6][n:7]2.[NH2:10][CH:11]1[CH2:12][CH2:13]1>CC#N.CCN(CC)CC>[Cl:1][c:2]1[n:3][c:4]2[cH:5][cH:6][n:7][n:8]2[c:9]([NH:10][CH:11]2[CH2:12][CH2:13]2)[cH:14]1\"}",
"molecule": {
"id": "nnj7g5tqwj4gi2j3534qvq6t",
"inchikey": "HDGHKFGXIUXTKS-UHFFFAOYSA-N",
"smiles": "Clc1cc(NC2CC2)n2nccc2n1"
},
"children": [
{
"id": "cmisc00is03cb19ddq678poq1",
"routeId": "cmisc00iq03c019ddmte2labo",
"moleculeId": "bgmenqmlec0slyy7pdubndtb",
"parentId": "cmisc00is03ca19dduiqdt70p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bgmenqmlec0slyy7pdubndtb",
"inchikey": "JMTFWCYVZOFHLR-UHFFFAOYSA-N",
"smiles": "Clc1cc(Cl)n2nccc2n1"
},
"children": []
},
{
"id": "cmisc00is03cc19dd9nilslqd",
"routeId": "cmisc00iq03c019ddmte2labo",
"moleculeId": "ya6eumjyrku4e3b8ymv16cax",
"parentId": "cmisc00is03ca19dduiqdt70p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ya6eumjyrku4e3b8ymv16cax",
"inchikey": "HTJDQJBWANPRPF-UHFFFAOYSA-N",
"smiles": "NC1CC1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00is03c819ddujbpyywk",
"routeId": "cmisc00iq03c019ddmte2labo",
"moleculeId": "jzkrejctql8ug4a37xh36bie",
"parentId": "cmisc00ir03c619dd6psf2w7w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jzkrejctql8ug4a37xh36bie",
"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc00ir03c319dd1jqf3ll6",
"routeId": "cmisc00iq03c019ddmte2labo",
"moleculeId": "ht69trf5r3398z4xsf6nkvns",
"parentId": "cmisc00ir03c119ddc6raon0f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ht69trf5r3398z4xsf6nkvns",
"inchikey": "WJRBRSLFGCUECM-UHFFFAOYSA-N",
"smiles": "O=C1CNC(=O)N1"
},
"children": []
}
]
}
}