Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OC
InChiKey
KYTCFLQYKXNBGM-UHFFFAOYSA-N
Route Content Hash
5c6bcb86912935d628352c8f077b71307d626fc47604e3deb4d4e2a8c5ffae02
Route Signature
458dd6b461f0d2e7702c640a5d75c1921e64e5860cef245b91142350f0865933
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": "cmisc07oy00l85idd07325fq1",
"signature": "458dd6b461f0d2e7702c640a5d75c1921e64e5860cef245b91142350f0865933",
"contentHash": "5c6bcb86912935d628352c8f077b71307d626fc47604e3deb4d4e2a8c5ffae02",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07oy00l75iddbfnre3pv",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-06640",
"moleculeId": "f9wnayc5ne5e5s5rzqzmd2r7",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "f9wnayc5ne5e5s5rzqzmd2r7",
"inchikey": "KYTCFLQYKXNBGM-UHFFFAOYSA-N",
"smiles": "CCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07oy00l95iddzf8l120x",
"routeId": "cmisc07oy00l85idd07325fq1",
"moleculeId": "f9wnayc5ne5e5s5rzqzmd2r7",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08618289B2;0820;1409224\",\"rsmi\":\"Cl[c:15]1[c:9]2[cH:8][c:5]([O:6][CH3:7])[c:4]([O:3][CH2:2][CH3:1])[cH:11][c:10]2[n:12][cH:13][n:14]1.[OH:16][c:17]1[cH:18][cH:19][cH:20][c:21]([NH:22][C:23](=[O:24])[NH:25][c:26]2[n:27][o:28][c:29]([C:30]([CH3:31])([CH3:32])[CH3:33])[cH:34]2)[cH:35]1>C1CCOC1.CC(C)(C)O.[K+]>[CH3:1][CH2:2][O:3][c:4]1[c:5]([O:6][CH3:7])[cH:8][c:9]2[c:10]([cH:11]1)[n:12][cH:13][n:14][c:15]2[O:16][c:17]1[cH:18][cH:19][cH:20][c:21]([NH:22][C:23](=[O:24])[NH:25][c:26]2[n:27][o:28][c:29]([C:30]([CH3:31])([CH3:32])[CH3:33])[cH:34]2)[cH:35]1\"}",
"molecule": {
"id": "f9wnayc5ne5e5s5rzqzmd2r7",
"inchikey": "KYTCFLQYKXNBGM-UHFFFAOYSA-N",
"smiles": "CCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OC"
},
"children": [
{
"id": "cmisc07oz00la5iddu5eylzf9",
"routeId": "cmisc07oy00l85idd07325fq1",
"moleculeId": "khllkbgvb8chgi8ujsczgf4p",
"parentId": "cmisc07oy00l95iddzf8l120x",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08618289B2;0802;1409212\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([N:8]=[C:9]=[O:10])[n:19][o:20]1.[NH2:11][c:12]1[cH:13][c:14]([OH:15])[cH:16][cH:17][cH:18]1>C1CCOC1>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([NH:8][C:9](=[O:10])[NH:11][c:12]2[cH:13][c:14]([OH:15])[cH:16][cH:17][cH:18]2)[n:19][o:20]1\"}",
"molecule": {
"id": "khllkbgvb8chgi8ujsczgf4p",
"inchikey": "COTUYIJIKQEKCZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cc(NC(=O)Nc2cccc(O)c2)no1"
},
"children": [
{
"id": "cmisc07oz00lc5idduhtxviqa",
"routeId": "cmisc07oy00l85idd07325fq1",
"moleculeId": "a8xjpzeot3axqjr1eo5a4mex",
"parentId": "cmisc07oz00la5iddu5eylzf9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a8xjpzeot3axqjr1eo5a4mex",
"inchikey": "IQMVRIMSTBTDLV-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cc(N=C=O)no1"
},
"children": []
},
{
"id": "cmisc07oz00ld5iddr6c2qwy8",
"routeId": "cmisc07oy00l85idd07325fq1",
"moleculeId": "cawoozgab7edqf3xct740wbl",
"parentId": "cmisc07oz00la5iddu5eylzf9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cawoozgab7edqf3xct740wbl",
"inchikey": "CWLKGDAVCFYWJK-UHFFFAOYSA-N",
"smiles": "Nc1cccc(O)c1"
},
"children": []
}
]
},
{
"id": "cmisc07oz00lb5iddzahobymo",
"routeId": "cmisc07oy00l85idd07325fq1",
"moleculeId": "i2oi6vq95yy8cf3to3r28bh1",
"parentId": "cmisc07oy00l95iddzf8l120x",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08618289B2;0819;1409223\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:16].O=[c:15]1[c:9]2[cH:8][c:5]([O:6][CH3:7])[c:4]([O:3][CH2:2][CH3:1])[cH:11][c:10]2[n:12][cH:13][nH:14]1>Cc1ccccc1>[CH3:1][CH2:2][O:3][c:4]1[c:5]([O:6][CH3:7])[cH:8][c:9]2[c:10]([cH:11]1)[n:12][cH:13][n:14][c:15]2[Cl:16]\"}",
"molecule": {
"id": "i2oi6vq95yy8cf3to3r28bh1",
"inchikey": "UPIKZBVKOVPPLZ-UHFFFAOYSA-N",
"smiles": "CCOc1cc2ncnc(Cl)c2cc1OC"
},
"children": [
{
"id": "cmisc07oz00le5idd2cntp8dc",
"routeId": "cmisc07oy00l85idd07325fq1",
"moleculeId": "zfw93n0l2u7f7s8ilyicv07v",
"parentId": "cmisc07oz00lb5iddzahobymo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zfw93n0l2u7f7s8ilyicv07v",
"inchikey": "PPDJSPIRLIQPLC-UHFFFAOYSA-N",
"smiles": "CCOc1cc2nc[nH]c(=O)c2cc1OC"
},
"children": []
},
{
"id": "cmisc07oz00lf5iddqr5zfoep",
"routeId": "cmisc07oy00l85idd07325fq1",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc07oz00lb5iddzahobymo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
}
]
}
}