Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(NCCc1ccc(C(F)(F)F)nc1C1CC1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChiKey
YNHGPRVRAXSUMU-UHFFFAOYSA-N
Route Content Hash
26601a4a020b3a7e56459cf4ac65ec9d6c2e22b4c4f59799f88383d2ee6da723
Route Signature
368ddb18af871880ce672ed6353d8aeb8a5d77cae94a870aac222bcd912db5d8
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc089402pt5iddivo7q8pe",
"signature": "368ddb18af871880ce672ed6353d8aeb8a5d77cae94a870aac222bcd912db5d8",
"contentHash": "26601a4a020b3a7e56459cf4ac65ec9d6c2e22b4c4f59799f88383d2ee6da723",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc089402ps5iddg0gqeacx",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01583",
"moleculeId": "zedepyz3y81go7fd3d3ez2z9",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "zedepyz3y81go7fd3d3ez2z9",
"inchikey": "YNHGPRVRAXSUMU-UHFFFAOYSA-N",
"smiles": "O=C(NCCc1ccc(C(F)(F)F)nc1C1CC1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc089602pu5iddmdgo3tf4",
"routeId": "cmisc089402pt5iddivo7q8pe",
"moleculeId": "zedepyz3y81go7fd3d3ez2z9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08785445B2;0953;1486829\",\"rsmi\":\"CC[O:37][C:35]([CH:34]1[c:28]2[cH:27][c:25]([Cl:26])[c:24]([O:23][c:22]3[cH:21][cH:20][c:19]([C:2](=[O:1])[NH:3][CH2:4][CH2:5][c:6]4[cH:7][cH:8][c:9]([C:10]([F:11])([F:12])[F:13])[n:14][c:15]4[CH:16]4[CH2:17][CH2:18]4)[cH:39][cH:38]3)[cH:30][c:29]2[O:31][CH2:32][CH2:33]1)=[O:36]>C1CCOC1.CCO.CCOC(C)=O.Cl.[Na+].O>[O:1]=[C:2]([NH:3][CH2:4][CH2:5][c:6]1[cH:7][cH:8][c:9]([C:10]([F:11])([F:12])[F:13])[n:14][c:15]1[CH:16]1[CH2:17][CH2:18]1)[c:19]1[cH:20][cH:21][c:22]([O:23][c:24]2[c:25]([Cl:26])[cH:27][c:28]3[c:29]([cH:30]2)[O:31][CH2:32][CH2:33][CH:34]3[C:35](=[O:36])[OH:37])[cH:38][cH:39]1\"}",
"molecule": {
"id": "zedepyz3y81go7fd3d3ez2z9",
"inchikey": "YNHGPRVRAXSUMU-UHFFFAOYSA-N",
"smiles": "O=C(NCCc1ccc(C(F)(F)F)nc1C1CC1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1"
},
"children": [
{
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"moleculeId": "l52w5e0b4i644cpzm5yci3cl",
"parentId": "cmisc089602pu5iddmdgo3tf4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08785445B2;0952;1486828\",\"rsmi\":\"O[C:18]([c:17]1[cH:16][cH:15][c:14]([O:13][c:12]2[cH:11][c:10]3[c:41]([cH:40][c:38]2[Cl:39])[CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:7][CH2:8][O:9]3)[cH:37][cH:36]1)=[O:19].[NH2:20][CH2:21][CH2:22][c:23]1[cH:24][cH:25][c:26]([C:27]([F:28])([F:29])[F:30])[n:31][c:32]1[CH:33]1[CH2:34][CH2:35]1>CCN(C(C)C)C(C)C.CN(C)C=O.ClCCl.O=C(Cl)C(=O)Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][O:9][c:10]2[cH:11][c:12]([O:13][c:14]3[cH:15][cH:16][c:17]([C:18](=[O:19])[NH:20][CH2:21][CH2:22][c:23]4[cH:24][cH:25][c:26]([C:27]([F:28])([F:29])[F:30])[n:31][c:32]4[CH:33]4[CH2:34][CH2:35]4)[cH:36][cH:37]3)[c:38]([Cl:39])[cH:40][c:41]21\"}",
"molecule": {
"id": "l52w5e0b4i644cpzm5yci3cl",
"inchikey": "BATOHPOIKKMNIV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)NCCc4ccc(C(F)(F)F)nc4C4CC4)cc3)c(Cl)cc21"
},
"children": [
{
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"parentId": "cmisc089702pv5iddlv6qrsdu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08785445B2;0521;1486677\",\"rsmi\":\"CC(C)(C)[O:20][C:18]([c:17]1[cH:16][cH:15][c:14]([O:13][c:12]2[cH:11][c:10]3[c:26]([cH:25][c:23]2[Cl:24])[CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:7][CH2:8][O:9]3)[cH:22][cH:21]1)=[O:19]>CCOC(C)=O.Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][O:9][c:10]2[cH:11][c:12]([O:13][c:14]3[cH:15][cH:16][c:17]([C:18](=[O:19])[OH:20])[cH:21][cH:22]3)[c:23]([Cl:24])[cH:25][c:26]21\"}",
"molecule": {
"id": "gdhv1jbfouq3kwvssjmff8c8",
"inchikey": "WREVNSQSYUJJKJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)O)cc3)c(Cl)cc21"
},
"children": [
{
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"parentId": "cmisc089702pw5iddnxp57iko",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08785445B2;0520;1486676\",\"rsmi\":\"Br[c:14]1[cH:15][cH:16][c:17]([C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[cH:25][cH:26]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][O:9][c:10]2[cH:11][c:12]([OH:13])[c:27]([Cl:28])[cH:29][c:30]21>C.C1COCCO1.CCOC(C)=O.CN(C)CC(=O)O.Cl.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][O:9][c:10]2[cH:11][c:12]([O:13][c:14]3[cH:15][cH:16][c:17]([C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[cH:25][cH:26]3)[c:27]([Cl:28])[cH:29][c:30]21\"}",
"molecule": {
"id": "v2ephk9umo88jj1cbrd00cow",
"inchikey": "LKHBRRLGUNKYKV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)OC(C)(C)C)cc3)c(Cl)cc21"
},
"children": [
{
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"parentId": "cmisc089702py5iddwfr50oa4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "BFJJYXUCGYOXDM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)c1ccc(Br)cc1"
},
"children": []
},
{
"id": "cmisc089802q15iddf3e29g7x",
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"moleculeId": "cz9tzt7652ahovxfmratq5pz",
"parentId": "cmisc089702py5iddwfr50oa4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08785445B2;0519;1486675\",\"rsmi\":\"O[C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][O:9][c:10]2[cH:11][c:12]([OH:13])[c:14]([Cl:15])[cH:16][c:17]21.[CH3:1][CH2:2][OH:3]>CCOC(C)=O.O=S(=O)(O)O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][O:9][c:10]2[cH:11][c:12]([OH:13])[c:14]([Cl:15])[cH:16][c:17]21\"}",
"molecule": {
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"inchikey": "RXVPHMIRHIHSOQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCOc2cc(O)c(Cl)cc21"
},
"children": [
{
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"molecule": {
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"smiles": "CCO"
},
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},
{
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"routeId": "cmisc089402pt5iddivo7q8pe",
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"molecule": {
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"smiles": "O=C(O)C1CCOc2cc(O)c(Cl)cc21"
},
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}
]
}
]
}
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},
{
"id": "cmisc089702px5iddz129b57p",
"routeId": "cmisc089402pt5iddivo7q8pe",
"moleculeId": "elzvsupsidv55kgzplbkq69p",
"parentId": "cmisc089702pv5iddlv6qrsdu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08785445B2;0951;1486827\",\"rsmi\":\"O=[N+:1]([O-])/[CH:2]=[CH:3]/[c:4]1[cH:5][cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[n:12][c:13]1[CH:14]1[CH2:15][CH2:16]1>C1CCOC1.C[Si](C)(C)Cl.B.[Li+]>[NH2:1][CH2:2][CH2:3][c:4]1[cH:5][cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[n:12][c:13]1[CH:14]1[CH2:15][CH2:16]1\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US08785445B2;0950;1486826\",\"rsmi\":\"O=[CH:5][c:6]1[cH:7][cH:8][c:9]([C:10]([F:11])([F:12])[F:13])[n:14][c:15]1[CH:16]1[CH2:17][CH2:18]1.[O:1]=[N+:2]([O-:3])[CH3:4]>CC(=O)O.CN.Cl.[Na+]>[O:1]=[N+:2]([O-:3])/[CH:4]=[CH:5]/[c:6]1[cH:7][cH:8][c:9]([C:10]([F:11])([F:12])[F:13])[n:14][c:15]1[CH:16]1[CH2:17][CH2:18]1\"}",
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},
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{
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"molecule": {
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{
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"molecule": {
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}
]
}
]
}
}