Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(Cn2c(=O)ccc3ncc(N4CC(N5CCN(C(C)C)CC5)C4)cc32)cc1
InChiKey
ZQYULPLVIDZFJG-UHFFFAOYSA-N
Route Content Hash
699bf9ede37db0321412c347ac4072ca060c88fd87e215b81fea6e7a5a72f0a9
Route Signature
a4bbe116302387e04535a35e88898d41b03e5092b5e48d45757473b052033fcd
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0adi01s27qdd93h91hcu",
"signature": "a4bbe116302387e04535a35e88898d41b03e5092b5e48d45757473b052033fcd",
"contentHash": "699bf9ede37db0321412c347ac4072ca060c88fd87e215b81fea6e7a5a72f0a9",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0adi01s17qdd7vx622pd",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04530",
"moleculeId": "qk26ci7yztn591xbjvpzqavh",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qk26ci7yztn591xbjvpzqavh",
"inchikey": "ZQYULPLVIDZFJG-UHFFFAOYSA-N",
"smiles": "COc1ccc(Cn2c(=O)ccc3ncc(N4CC(N5CCN(C(C)C)CC5)C4)cc32)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0adk01s37qddgubdioy0",
"routeId": "cmisc0adi01s27qdd93h91hcu",
"moleculeId": "qk26ci7yztn591xbjvpzqavh",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150322064A1;0350;1782629\",\"rsmi\":\"O=[C:19]1[CH2:18][N:17]([c:16]2[cH:15][n:14][c:13]3[cH:12][cH:11][c:9](=[O:10])[n:8]([CH2:7][c:6]4[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:33][cH:32]4)[c:31]3[cH:30]2)[CH2:29]1.[NH:20]1[CH2:21][CH2:22][N:23]([CH:24]([CH3:25])[CH3:26])[CH2:27][CH2:28]1>CC(=O)O.CC(=O)OB(OC(C)=O)OC(C)=O.ClCCl.O.[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][n:8]2[c:9](=[O:10])[cH:11][cH:12][c:13]3[n:14][cH:15][c:16]([N:17]4[CH2:18][CH:19]([N:20]5[CH2:21][CH2:22][N:23]([CH:24]([CH3:25])[CH3:26])[CH2:27][CH2:28]5)[CH2:29]4)[cH:30][c:31]23)[cH:32][cH:33]1\"}",
"molecule": {
"id": "qk26ci7yztn591xbjvpzqavh",
"inchikey": "ZQYULPLVIDZFJG-UHFFFAOYSA-N",
"smiles": "COc1ccc(Cn2c(=O)ccc3ncc(N4CC(N5CCN(C(C)C)CC5)C4)cc32)cc1"
},
"children": [
{
"id": "cmisc0adk01s47qddql78fxmc",
"routeId": "cmisc0adi01s27qdd93h91hcu",
"moleculeId": "a5gvyqk78efaryc8gwj0yta7",
"parentId": "cmisc0adk01s37qddgubdioy0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a5gvyqk78efaryc8gwj0yta7",
"inchikey": "WHKWMTXTYKVFLK-UHFFFAOYSA-N",
"smiles": "CC(C)N1CCNCC1"
},
"children": []
},
{
"id": "cmisc0adk01s57qdd9i6c6pds",
"routeId": "cmisc0adi01s27qdd93h91hcu",
"moleculeId": "uywo8egfd9k3qu34jd539e84",
"parentId": "cmisc0adk01s37qddgubdioy0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150322064A1;0348;1782628\",\"rsmi\":\"[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][n:8]2[c:9](=[O:10])[cH:11][cH:12][c:13]3[n:14][cH:15][c:16]([N:17]4[CH2:18][CH:19]([OH:20])[CH2:21]4)[cH:22][c:23]23)[cH:24][cH:25]1>CCN(CC)CC.CO.CS(C)=O.O=S(=O)=O.c1ccncc1>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][n:8]2[c:9](=[O:10])[cH:11][cH:12][c:13]3[n:14][cH:15][c:16]([N:17]4[CH2:18][C:19](=[O:20])[CH2:21]4)[cH:22][c:23]23)[cH:24][cH:25]1\"}",
"molecule": {
"id": "uywo8egfd9k3qu34jd539e84",
"inchikey": "NTNCPHUCAKDLGN-UHFFFAOYSA-N",
"smiles": "COc1ccc(Cn2c(=O)ccc3ncc(N4CC(=O)C4)cc32)cc1"
},
"children": [
{
"id": "cmisc0adk01s67qdd9v4645dn",
"routeId": "cmisc0adi01s27qdd93h91hcu",
"moleculeId": "b8716y3khpe3g2shrm2r3oo7",
"parentId": "cmisc0adk01s57qdd9i6c6pds",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150322064A1;0346;1782627\",\"rsmi\":\"Br[c:16]1[cH:15][n:14][c:13]2[cH:12][cH:11][c:9](=[O:10])[n:8]([CH2:7][c:6]3[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:25][cH:24]3)[c:23]2[cH:22]1.[NH:17]1[CH2:18][CH:19]([OH:20])[CH2:21]1>C1COCCO1.CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.Cl.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(O)O.[Cs+].[Cs+].[Pd].[Pd]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][n:8]2[c:9](=[O:10])[cH:11][cH:12][c:13]3[n:14][cH:15][c:16]([N:17]4[CH2:18][CH:19]([OH:20])[CH2:21]4)[cH:22][c:23]23)[cH:24][cH:25]1\"}",
"molecule": {
"id": "b8716y3khpe3g2shrm2r3oo7",
"inchikey": "LUBMVKSVWQKJSL-UHFFFAOYSA-N",
"smiles": "COc1ccc(Cn2c(=O)ccc3ncc(N4CC(O)C4)cc32)cc1"
},
"children": [
{
"id": "cmisc0adl01s77qddzdvhutye",
"routeId": "cmisc0adi01s27qdd93h91hcu",
"moleculeId": "izwtge77myhrtqwprbu4nkch",
"parentId": "cmisc0adk01s67qdd9v4645dn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150322064A1;0344;1782626\",\"rsmi\":\"Cl[CH2:7][c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:21][cH:20]1.[nH:8]1[c:9](=[O:10])[cH:11][cH:12][c:13]2[n:14][cH:15][c:16]([Br:17])[cH:18][c:19]12>CN(C)C=O.[HH].[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][n:8]2[c:9](=[O:10])[cH:11][cH:12][c:13]3[n:14][cH:15][c:16]([Br:17])[cH:18][c:19]23)[cH:20][cH:21]1\"}",
"molecule": {
"id": "izwtge77myhrtqwprbu4nkch",
"inchikey": "ZBCVPGGJTYLGAK-UHFFFAOYSA-N",
"smiles": "COc1ccc(Cn2c(=O)ccc3ncc(Br)cc32)cc1"
},
"children": [
{
"id": "cmisc0adl01s97qddl70wm2co",
"routeId": "cmisc0adi01s27qdd93h91hcu",
"moleculeId": "jct4votr32shupkbsggfel6z",
"parentId": "cmisc0adl01s77qddzdvhutye",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jct4votr32shupkbsggfel6z",
"inchikey": "MOHYOXXOKFQHDC-UHFFFAOYSA-N",
"smiles": "COc1ccc(CCl)cc1"
},
"children": []
},
{
"id": "cmisc0adl01sa7qdd9do4h7wq",
"routeId": "cmisc0adi01s27qdd93h91hcu",
"moleculeId": "qzvsc6lnw2wr4n2ng80b2xt7",
"parentId": "cmisc0adl01s77qddzdvhutye",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qzvsc6lnw2wr4n2ng80b2xt7",
"inchikey": "TWFKBNQKSWQBDC-UHFFFAOYSA-N",
"smiles": "O=c1ccc2ncc(Br)cc2[nH]1"
},
"children": []
}
]
},
{
"id": "cmisc0adl01s87qdd4nwchecq",
"routeId": "cmisc0adi01s27qdd93h91hcu",
"moleculeId": "o2e9hwrn3lem2lxqa9usg4uo",
"parentId": "cmisc0adk01s67qdd9v4645dn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "o2e9hwrn3lem2lxqa9usg4uo",
"inchikey": "GMWFCJXSQQHBPI-UHFFFAOYSA-N",
"smiles": "OC1CNC1"
},
"children": []
}
]
}
]
}
]
}
}