Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC[C@H](C)Oc1cc(Oc2ccc(S(=O)(=O)N(C)C)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChiKey
VIONLUPUGCYDIG-INIZCTEOSA-N
Route Content Hash
b6accb66549d338caf3aa3adc0ebcfe81aab8d1ba1e65150cc853478889279f4
Route Signature
87ce05fe676fdf08a5d4effaf3130442d08d1e8ae72821fbf16e26e351f7bfbd
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": "cmisc07ui01685idd7yvfhkby",
"signature": "87ce05fe676fdf08a5d4effaf3130442d08d1e8ae72821fbf16e26e351f7bfbd",
"contentHash": "b6accb66549d338caf3aa3adc0ebcfe81aab8d1ba1e65150cc853478889279f4",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07ui01675iddrt33wwax",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02222",
"moleculeId": "gahpmzti4f2fali0tpwi0jeh",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "gahpmzti4f2fali0tpwi0jeh",
"inchikey": "VIONLUPUGCYDIG-INIZCTEOSA-N",
"smiles": "COC[C@H](C)Oc1cc(Oc2ccc(S(=O)(=O)N(C)C)cc2)cc(C(=O)Nc2ccn(C)n2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07uj01695iddoet2kdej",
"routeId": "cmisc07ui01685idd7yvfhkby",
"moleculeId": "gahpmzti4f2fali0tpwi0jeh",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090253676A1;0793;771707\",\"rsmi\":\"Cl[c:23]1[c:22]([O:21][c:20]2[cH:19][c:9]([C:10](=[O:11])[NH:12][c:13]3[n:14][n:15]([CH3:16])[cH:17][cH:18]3)[cH:8][c:7]([O:6][C@H:4]([CH2:3][O:2][CH3:1])[CH3:5])[cH:34]2)[cH:33][cH:32][c:25]([S:26](=[O:27])(=[O:28])[N:29]([CH3:30])[CH3:31])[cH:24]1>C1CCOC1.CCN(CC)CC.CO.[Pd]>[CH3:1][O:2][CH2:3][C@H:4]([CH3:5])[O:6][c:7]1[cH:8][c:9]([C:10](=[O:11])[NH:12][c:13]2[n:14][n:15]([CH3:16])[cH:17][cH:18]2)[cH:19][c:20]([O:21][c:22]2[cH:23][cH:24][c:25]([S:26](=[O:27])(=[O:28])[N:29]([CH3:30])[CH3:31])[cH:32][cH:33]2)[cH:34]1\"}",
"molecule": {
"id": "gahpmzti4f2fali0tpwi0jeh",
"inchikey": "VIONLUPUGCYDIG-INIZCTEOSA-N",
"smiles": "COC[C@H](C)Oc1cc(Oc2ccc(S(=O)(=O)N(C)C)cc2)cc(C(=O)Nc2ccn(C)n2)c1"
},
"children": [
{
"id": "cmisc07uj016a5iddehx80uwo",
"routeId": "cmisc07ui01685idd7yvfhkby",
"moleculeId": "srlqweiifn99jhq11d86b2c7",
"parentId": "cmisc07uj01695iddoet2kdej",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090253676A1;0796;771708\",\"rsmi\":\"F[c:22]1[c:23]([Cl:24])[cH:25][c:26]([S:27](=[O:28])(=[O:29])[N:30]([CH3:31])[CH3:32])[cH:33][cH:34]1.[CH3:1][O:2][CH2:3][C@H:4]([CH3:5])[O:6][c:7]1[cH:8][c:9]([C:10](=[O:11])[NH:12][c:13]2[n:14][n:15]([CH3:16])[cH:17][cH:18]2)[cH:19][c:20]([OH:21])[cH:35]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][O:2][CH2:3][C@H:4]([CH3:5])[O:6][c:7]1[cH:8][c:9]([C:10](=[O:11])[NH:12][c:13]2[n:14][n:15]([CH3:16])[cH:17][cH:18]2)[cH:19][c:20]([O:21][c:22]2[c:23]([Cl:24])[cH:25][c:26]([S:27](=[O:28])(=[O:29])[N:30]([CH3:31])[CH3:32])[cH:33][cH:34]2)[cH:35]1\"}",
"molecule": {
"id": "srlqweiifn99jhq11d86b2c7",
"inchikey": "KPAUMQYLSSGBMR-HNNXBMFYSA-N",
"smiles": "COC[C@H](C)Oc1cc(Oc2ccc(S(=O)(=O)N(C)C)cc2Cl)cc(C(=O)Nc2ccn(C)n2)c1"
},
"children": [
{
"id": "cmisc07uk016b5idd5wyoacrx",
"routeId": "cmisc07ui01685idd7yvfhkby",
"moleculeId": "lnz98lbt2jnhkmj7o5u1t8ks",
"parentId": "cmisc07uj016a5iddehx80uwo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090253676A1;0799;771709\",\"rsmi\":\"Cl[S:4](=[O:5])(=[O:6])[c:7]1[cH:8][c:9]([Cl:10])[c:11]([F:12])[cH:13][cH:14]1.[CH3:1][NH:2][CH3:3]>C1CCOC1.CCN(C(C)C)C(C)C.Cl.ClCCl.O>[CH3:1][N:2]([CH3:3])[S:4](=[O:5])(=[O:6])[c:7]1[cH:8][c:9]([Cl:10])[c:11]([F:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "lnz98lbt2jnhkmj7o5u1t8ks",
"inchikey": "ZXYMYAGGEHXBMR-UHFFFAOYSA-N",
"smiles": "CN(C)S(=O)(=O)c1ccc(F)c(Cl)c1"
},
"children": [
{
"id": "cmisc07uk016d5idd1fporg4n",
"routeId": "cmisc07ui01685idd7yvfhkby",
"moleculeId": "ac0rh1ixvg9pvhnkqh15ypzp",
"parentId": "cmisc07uk016b5idd5wyoacrx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ac0rh1ixvg9pvhnkqh15ypzp",
"inchikey": "ROSDSFDQCJNGOL-UHFFFAOYSA-N",
"smiles": "CNC"
},
"children": []
},
{
"id": "cmisc07uk016e5iddaqcl3c34",
"routeId": "cmisc07ui01685idd7yvfhkby",
"moleculeId": "zgss7yn4n8iuqfg0mrrjrox6",
"parentId": "cmisc07uk016b5idd5wyoacrx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zgss7yn4n8iuqfg0mrrjrox6",
"inchikey": "DXFXNSNBZNELII-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1ccc(F)c(Cl)c1"
},
"children": []
}
]
},
{
"id": "cmisc07uk016c5iddo099h2r5",
"routeId": "cmisc07ui01685idd7yvfhkby",
"moleculeId": "ncl6xxkfextdbzwxokij5kat",
"parentId": "cmisc07uj016a5iddehx80uwo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090253676A1;0746;771698\",\"rsmi\":\"c1ccc(C[O:21][c:20]2[cH:19][c:9]([C:10](=[O:11])[NH:12][c:13]3[n:14][n:15]([CH3:16])[cH:17][cH:18]3)[cH:8][c:7]([O:6][C@H:4]([CH2:3][O:2][CH3:1])[CH3:5])[cH:22]2)cc1>C1CCOC1.CO.[Pd]>[CH3:1][O:2][CH2:3][C@H:4]([CH3:5])[O:6][c:7]1[cH:8][c:9]([C:10](=[O:11])[NH:12][c:13]2[n:14][n:15]([CH3:16])[cH:17][cH:18]2)[cH:19][c:20]([OH:21])[cH:22]1\"}",
"molecule": {
"id": "ncl6xxkfextdbzwxokij5kat",
"inchikey": "QHHJDJYERISQPI-JTQLQIEISA-N",
"smiles": "COC[C@H](C)Oc1cc(O)cc(C(=O)Nc2ccn(C)n2)c1"
},
"children": [
{
"id": "cmisc07uk016f5iddd8gin0mq",
"routeId": "cmisc07ui01685idd7yvfhkby",
"moleculeId": "ikgbdgl44ynbfssr909b1zh8",
"parentId": "cmisc07uk016c5iddo099h2r5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ikgbdgl44ynbfssr909b1zh8",
"inchikey": "DMOUIAJRDYZNLY-INIZCTEOSA-N",
"smiles": "COC[C@H](C)Oc1cc(OCc2ccccc2)cc(C(=O)Nc2ccn(C)n2)c1"
},
"children": []
}
]
}
]
}
]
}
}