Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(C)c(N2CCOCC2)c(C)c1NC(=O)c1sccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChiKey
DWEPVNGVHCTRTG-UHFFFAOYSA-N
Route Content Hash
106fbf3355476fe961fa7f377d1938f674c94d20d685022acc111c885d0966f4
Route Signature
04291919f93662ed303e870a02dfa3d44c27fe60786dac4b6f193270ae5b208a
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwoy003bzfdduu7jrbel",
"signature": "04291919f93662ed303e870a02dfa3d44c27fe60786dac4b6f193270ae5b208a",
"contentHash": "106fbf3355476fe961fa7f377d1938f674c94d20d685022acc111c885d0966f4",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc0fnu003tboddf8o8ouf0",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-05934",
"moleculeId": "u48izhdp74keypdf1ydht9wk",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "u48izhdp74keypdf1ydht9wk",
"inchikey": "DWEPVNGVHCTRTG-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)c(N2CCOCC2)c(C)c1NC(=O)c1sccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwoz003czfdd3txu4n3a",
"routeId": "cmisbzwoy003bzfdduu7jrbel",
"moleculeId": "u48izhdp74keypdf1ydht9wk",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110028469A1;0309;1008662\",\"rsmi\":\"CO[C:17](=[O:18])[c:19]1[c:20]([NH:21][S:22](=[O:23])(=[O:24])[c:25]2[cH:26][cH:27][c:28]([C:29]([F:30])([F:31])[F:32])[cH:33][cH:34]2)[cH:35][cH:36][s:37]1.[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[c:6]([N:7]2[CH2:8][CH2:9][O:10][CH2:11][CH2:12]2)[c:13]([CH3:14])[c:15]1[NH2:16]>C[Al](C)C.Cc1ccccc1.Cl>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[c:6]([N:7]2[CH2:8][CH2:9][O:10][CH2:11][CH2:12]2)[c:13]([CH3:14])[c:15]1[NH:16][C:17](=[O:18])[c:19]1[c:20]([NH:21][S:22](=[O:23])(=[O:24])[c:25]2[cH:26][cH:27][c:28]([C:29]([F:30])([F:31])[F:32])[cH:33][cH:34]2)[cH:35][cH:36][s:37]1\"}",
"molecule": {
"id": "u48izhdp74keypdf1ydht9wk",
"inchikey": "DWEPVNGVHCTRTG-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)c(N2CCOCC2)c(C)c1NC(=O)c1sccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1"
},
"children": [
{
"id": "cmisbzwoz003dzfdd3bg7ud1l",
"routeId": "cmisbzwoy003bzfdduu7jrbel",
"moleculeId": "cgzb2htxq9jncjxhtmihylp3",
"parentId": "cmisbzwoz003czfdd3txu4n3a",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110028469A1;0307;1008660\",\"rsmi\":\"Cl[S:8](=[O:9])(=[O:10])[c:11]1[cH:12][cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20]1.[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH2:7])[cH:21][cH:22][s:23]1>ClCCl.c1ccncc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH:7][S:8](=[O:9])(=[O:10])[c:11]2[cH:12][cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20]2)[cH:21][cH:22][s:23]1\"}",
"molecule": {
"id": "cgzb2htxq9jncjxhtmihylp3",
"inchikey": "SCECTCQJFIHHFI-UHFFFAOYSA-N",
"smiles": "COC(=O)c1sccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1"
},
"children": [
{
"id": "cmisbzwp0003fzfddtcmqelra",
"routeId": "cmisbzwoy003bzfdduu7jrbel",
"moleculeId": "l6khkl3ucu31mv42cvq0oe0n",
"parentId": "cmisbzwoz003dzfdd3bg7ud1l",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l6khkl3ucu31mv42cvq0oe0n",
"inchikey": "TWEQNZZOOFKOER-UHFFFAOYSA-N",
"smiles": "COC(=O)c1sccc1N"
},
"children": []
},
{
"id": "cmisbzwp0003gzfdd9sv94adp",
"routeId": "cmisbzwoy003bzfdduu7jrbel",
"moleculeId": "l2a09x3oaoauewg3r3ulq03c",
"parentId": "cmisbzwoz003dzfdd3bg7ud1l",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l2a09x3oaoauewg3r3ulq03c",
"inchikey": "OZDCZHDOIBUGAJ-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1ccc(C(F)(F)F)cc1"
},
"children": []
}
]
},
{
"id": "cmisbzwp0003ezfddo16nn7au",
"routeId": "cmisbzwoy003bzfdduu7jrbel",
"moleculeId": "a5k27ya83vfk079lzz910jbw",
"parentId": "cmisbzwoz003czfdd3txu4n3a",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110028469A1;0237;1008646\",\"rsmi\":\"Br[c:6]1[c:4]([CH3:5])[cH:3][c:2]([CH3:1])[c:15]([NH2:16])[c:13]1[CH3:14].[NH:7]1[CH2:8][CH2:9][O:10][CH2:11][CH2:12]1>CC(C)(C)O.Cc1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[Na+].[Pd]>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[c:6]([N:7]2[CH2:8][CH2:9][O:10][CH2:11][CH2:12]2)[c:13]([CH3:14])[c:15]1[NH2:16]\"}",
"molecule": {
"id": "a5k27ya83vfk079lzz910jbw",
"inchikey": "HXEBPVWVIKTZGX-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)c(N2CCOCC2)c(C)c1N"
},
"children": [
{
"id": "cmisbzwp0003hzfddxsz9fqfr",
"routeId": "cmisbzwoy003bzfdduu7jrbel",
"moleculeId": "np4o8yh4scy7x9gcx1qgjoz6",
"parentId": "cmisbzwp0003ezfddo16nn7au",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "np4o8yh4scy7x9gcx1qgjoz6",
"inchikey": "YNAVUWVOSKDBBP-UHFFFAOYSA-N",
"smiles": "C1COCCN1"
},
"children": []
},
{
"id": "cmisbzwp0003izfdd54ap7rso",
"routeId": "cmisbzwoy003bzfdduu7jrbel",
"moleculeId": "nq44kzj7xc594g7up3lh5nkg",
"parentId": "cmisbzwp0003ezfddo16nn7au",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nq44kzj7xc594g7up3lh5nkg",
"inchikey": "MVLMPTBHZPYDBZ-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)c(Br)c(C)c1N"
},
"children": []
}
]
}
]
}
}