Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)Oc1cc(C)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)O)c1C
InChiKey
GHQZPXVCCWCTHJ-HKUYNNGSSA-N
Route Content Hash
82ca29d4ba42c7770731f0d1205b795ea50c68fbfa783eafa90f80abc1438a8d
Route Signature
206302bc35f79bdb8a38ac7296f3ffb583e3637453dbf9fbf1cb9f36512d452f
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07rc00tw5iddbge53hag",
"signature": "206302bc35f79bdb8a38ac7296f3ffb583e3637453dbf9fbf1cb9f36512d452f",
"contentHash": "82ca29d4ba42c7770731f0d1205b795ea50c68fbfa783eafa90f80abc1438a8d",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07rc00tv5iddpnn696ue",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-05501",
"moleculeId": "lbazk7h777zcbvsplzv88lcd",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "lbazk7h777zcbvsplzv88lcd",
"inchikey": "GHQZPXVCCWCTHJ-HKUYNNGSSA-N",
"smiles": "CC(=O)Oc1cc(C)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)O)c1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07rd00tx5idd6iast1ey",
"routeId": "cmisc07rc00tw5iddbge53hag",
"moleculeId": "lbazk7h777zcbvsplzv88lcd",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050171038A1;0193;270941\",\"rsmi\":\"Cl[C:11]([c:10]1[cH:9][c:7]([CH3:8])[cH:6][c:5]([O:4][C:2]([CH3:1])=[O:3])[c:27]1[CH3:28])=[O:12].[NH2:13][C@@H:14]([CH2:15][c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)[C@H:22]([OH:23])[C:24](=[O:25])[OH:26]>C1CCOC1.CCN(CC)CC.Cl.O>[CH3:1][C:2](=[O:3])[O:4][c:5]1[cH:6][c:7]([CH3:8])[cH:9][c:10]([C:11](=[O:12])[NH:13][C@@H:14]([CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[C@H:22]([OH:23])[C:24](=[O:25])[OH:26])[c:27]1[CH3:28]\"}",
"molecule": {
"id": "lbazk7h777zcbvsplzv88lcd",
"inchikey": "GHQZPXVCCWCTHJ-HKUYNNGSSA-N",
"smiles": "CC(=O)Oc1cc(C)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)O)c1C"
},
"children": [
{
"id": "cmisc07rd00ty5iddpf0qkm2r",
"routeId": "cmisc07rc00tw5iddbge53hag",
"moleculeId": "wgok6y46g2jf49bsbgb0cpzs",
"parentId": "cmisc07rd00tx5idd6iast1ey",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050171038A1;0191;270940\",\"rsmi\":\"O=S(Cl)[Cl:11].O[C:9]([c:8]1[c:6]([CH3:7])[c:5]([O:4][C:2]([CH3:1])=[O:3])[cH:15][c:13]([CH3:14])[cH:12]1)=[O:10]>CCCCCCC.CN(C)C=O.ClCCl.O=C(O)O.[Na+]>[CH3:1][C:2](=[O:3])[O:4][c:5]1[c:6]([CH3:7])[c:8]([C:9](=[O:10])[Cl:11])[cH:12][c:13]([CH3:14])[cH:15]1\"}",
"molecule": {
"id": "wgok6y46g2jf49bsbgb0cpzs",
"inchikey": "MYDUNWFNMOWLPK-UHFFFAOYSA-N",
"smiles": "CC(=O)Oc1cc(C)cc(C(=O)Cl)c1C"
},
"children": [
{
"id": "cmisc07rd00u05idd54uxg3mf",
"routeId": "cmisc07rc00tw5iddbge53hag",
"moleculeId": "h9vir2d6h3e0sa1crphdwquv",
"parentId": "cmisc07rd00ty5iddpf0qkm2r",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050171038A1;0189;270939\",\"rsmi\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[OH:4][c:5]1[cH:6][c:7]([CH3:8])[cH:9][c:10]([C:11](=[O:12])[OH:13])[c:14]1[CH3:15]>CCCCCCC.Cc1ccccc1.c1ccncc1>[CH3:1][C:2](=[O:3])[O:4][c:5]1[cH:6][c:7]([CH3:8])[cH:9][c:10]([C:11](=[O:12])[OH:13])[c:14]1[CH3:15]\"}",
"molecule": {
"id": "h9vir2d6h3e0sa1crphdwquv",
"inchikey": "GSRNTVQAUOVZCB-UHFFFAOYSA-N",
"smiles": "CC(=O)Oc1cc(C)cc(C(=O)O)c1C"
},
"children": [
{
"id": "cmisc07re00u35iddcznh0wth",
"routeId": "cmisc07rc00tw5iddbge53hag",
"moleculeId": "m90p2lk96ygqofdrus740mq1",
"parentId": "cmisc07rd00u05idd54uxg3mf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m90p2lk96ygqofdrus740mq1",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"children": []
},
{
"id": "cmisc07re00u45idd7apy5ozb",
"routeId": "cmisc07rc00tw5iddbge53hag",
"moleculeId": "rw3jejx9mkot64fg8cf3hn3z",
"parentId": "cmisc07rd00u05idd54uxg3mf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rw3jejx9mkot64fg8cf3hn3z",
"inchikey": "TUWYDGRWPNEWNJ-UHFFFAOYSA-N",
"smiles": "Cc1cc(O)c(C)c(C(=O)O)c1"
},
"children": []
}
]
},
{
"id": "cmisc07rd00u15idd9xhf98hi",
"routeId": "cmisc07rc00tw5iddbge53hag",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc07rd00ty5iddpf0qkm2r",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisc07rd00tz5iddtsxnq430",
"routeId": "cmisc07rc00tw5iddbge53hag",
"moleculeId": "anmak0p7sjd5mhrho0tb7ts2",
"parentId": "cmisc07rd00tx5idd6iast1ey",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050171038A1;0176;270935\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:1][C@@H:2]([CH2:3][c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[C@H:10]([OH:11])[C:12](=[O:13])[OH:14]>Cl.ClCCl>[NH2:1][C@@H:2]([CH2:3][c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[C@H:10]([OH:11])[C:12](=[O:13])[OH:14]\"}",
"molecule": {
"id": "anmak0p7sjd5mhrho0tb7ts2",
"inchikey": "LDSJMFGYNFIFRK-IUCAKERBSA-N",
"smiles": "N[C@@H](Cc1ccccc1)[C@H](O)C(=O)O"
},
"children": [
{
"id": "cmisc07re00u25iddc1q4yvkt",
"routeId": "cmisc07rc00tw5iddbge53hag",
"moleculeId": "v6w9lu0x8fxkvc84n88kqtc0",
"parentId": "cmisc07rd00tz5iddtsxnq430",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v6w9lu0x8fxkvc84n88kqtc0",
"inchikey": "BHTRKISIDQZUQX-RYUDHWBXSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)O"
},
"children": []
}
]
}
]
}
}