Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)CCc1ccc(OCc2ccc(CN(CCC(C)C)c3nc(-c4ccc(C(F)(F)F)cc4)cs3)cc2)cc1
InChiKey
KQXJRBCFGRQECD-UHFFFAOYSA-N
Route Content Hash
0af3a0a17067872a65b3f20cc6bfc33c7f04ea02207aafe1ee39ff1c9de709b7
Route Signature
80959ccd8856c219d39170e46528951decf0d6ceba74247b915cff719cf80e4f
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": "cmisc07lj009o5iddz28wvlzz",
"signature": "80959ccd8856c219d39170e46528951decf0d6ceba74247b915cff719cf80e4f",
"contentHash": "0af3a0a17067872a65b3f20cc6bfc33c7f04ea02207aafe1ee39ff1c9de709b7",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07lj009n5iddelp56xuc",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-08109",
"moleculeId": "pasvnxj2me5rs9unk3oi7wy1",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "pasvnxj2me5rs9unk3oi7wy1",
"inchikey": "KQXJRBCFGRQECD-UHFFFAOYSA-N",
"smiles": "COC(=O)CCc1ccc(OCc2ccc(CN(CCC(C)C)c3nc(-c4ccc(C(F)(F)F)cc4)cs3)cc2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07lk009p5iddmiqukb78",
"routeId": "cmisc07lj009o5iddz28wvlzz",
"moleculeId": "pasvnxj2me5rs9unk3oi7wy1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070155808A1;0405;472028\",\"rsmi\":\"Cl[CH2:17][c:16]1[cH:15][cH:14][c:13]([CH2:12][O:11][c:10]2[cH:9][cH:8][c:7]([CH2:6][CH2:5][C:3]([O:2][CH3:1])=[O:4])[cH:42][cH:41]2)[cH:40][cH:39]1.[NH:18]([CH2:19][CH2:20][CH:21]([CH3:22])[CH3:23])[c:24]1[n:25][c:26](-[c:27]2[cH:28][cH:29][c:30]([C:31]([F:32])([F:33])[F:34])[cH:35][cH:36]2)[cH:37][s:38]1>CN(C)C=O.O.[HH].[Na+]>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH2:12][c:13]2[cH:14][cH:15][c:16]([CH2:17][N:18]([CH2:19][CH2:20][CH:21]([CH3:22])[CH3:23])[c:24]3[n:25][c:26](-[c:27]4[cH:28][cH:29][c:30]([C:31]([F:32])([F:33])[F:34])[cH:35][cH:36]4)[cH:37][s:38]3)[cH:39][cH:40]2)[cH:41][cH:42]1\"}",
"molecule": {
"id": "pasvnxj2me5rs9unk3oi7wy1",
"inchikey": "KQXJRBCFGRQECD-UHFFFAOYSA-N",
"smiles": "COC(=O)CCc1ccc(OCc2ccc(CN(CCC(C)C)c3nc(-c4ccc(C(F)(F)F)cc4)cs3)cc2)cc1"
},
"children": [
{
"id": "cmisc07lk009q5iddk77a4lm5",
"routeId": "cmisc07lj009o5iddz28wvlzz",
"moleculeId": "bjbtmdcp5qv0f0leu0g5sgds",
"parentId": "cmisc07lk009p5iddmiqukb78",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070155808A1;0402;472027\",\"rsmi\":\"O=[C:9]([c:10]1[cH:11][cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18][cH:19]1)[CH2:20]Br.[CH3:1][CH:2]([CH3:3])[CH2:4][CH2:5][NH:6][C:7]([NH2:8])=[S:21]>CC(=O)O.CCO.O.[Na+]>[CH3:1][CH:2]([CH3:3])[CH2:4][CH2:5][NH:6][c:7]1[n:8][c:9](-[c:10]2[cH:11][cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18][cH:19]2)[cH:20][s:21]1\"}",
"molecule": {
"id": "bjbtmdcp5qv0f0leu0g5sgds",
"inchikey": "OLLJPMUJHXSARJ-UHFFFAOYSA-N",
"smiles": "CC(C)CCNc1nc(-c2ccc(C(F)(F)F)cc2)cs1"
},
"children": [
{
"id": "cmisc07ll009s5idd16tu2z7r",
"routeId": "cmisc07lj009o5iddz28wvlzz",
"moleculeId": "idlhdimp291bedobwbrjm16e",
"parentId": "cmisc07lk009q5iddk77a4lm5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "idlhdimp291bedobwbrjm16e",
"inchikey": "XVKNFXXEGDACNC-UHFFFAOYSA-N",
"smiles": "CC(C)CCNC(=N)S"
},
"children": []
},
{
"id": "cmisc07ll009t5idd1c4ta0z2",
"routeId": "cmisc07lj009o5iddz28wvlzz",
"moleculeId": "m2zvq6fe3snsvd3ea3xdvcw4",
"parentId": "cmisc07lk009q5iddk77a4lm5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m2zvq6fe3snsvd3ea3xdvcw4",
"inchikey": "HEMROKPXTCOASZ-UHFFFAOYSA-N",
"smiles": "O=C(CBr)c1ccc(C(F)(F)F)cc1"
},
"children": []
}
]
},
{
"id": "cmisc07lk009r5idd2c3h8g8n",
"routeId": "cmisc07lj009o5iddz28wvlzz",
"moleculeId": "ygg9z7xezu66jwtc28nosbcn",
"parentId": "cmisc07lk009p5iddmiqukb78",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070155808A1;0303;472001\",\"rsmi\":\"O[CH2:12][c:13]1[cH:14][cH:15][c:16]([CH2:17][Cl:18])[cH:19][cH:20]1.[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][c:7]1[cH:8][cH:9][c:10]([OH:11])[cH:21][cH:22]1>C1CCOC1.CCOC(=O)N=NC(=O)OCC.Cc1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH2:12][c:13]2[cH:14][cH:15][c:16]([CH2:17][Cl:18])[cH:19][cH:20]2)[cH:21][cH:22]1\"}",
"molecule": {
"id": "ygg9z7xezu66jwtc28nosbcn",
"inchikey": "ZJBZIPWUMMGOCI-UHFFFAOYSA-N",
"smiles": "COC(=O)CCc1ccc(OCc2ccc(CCl)cc2)cc1"
},
"children": [
{
"id": "cmisc07ll009u5iddv4onvdie",
"routeId": "cmisc07lj009o5iddz28wvlzz",
"moleculeId": "b2qmmd71g3rq9idc8raojlwk",
"parentId": "cmisc07lk009r5idd2c3h8g8n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b2qmmd71g3rq9idc8raojlwk",
"inchikey": "XRAMJHXWXCMGJM-UHFFFAOYSA-N",
"smiles": "COC(=O)CCc1ccc(O)cc1"
},
"children": []
},
{
"id": "cmisc07ll009v5idd5jjxunze",
"routeId": "cmisc07lj009o5iddz28wvlzz",
"moleculeId": "um2mxcvzjv5xo32syr3088kv",
"parentId": "cmisc07lk009r5idd2c3h8g8n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "um2mxcvzjv5xo32syr3088kv",
"inchikey": "OGALXJIOJZXBBP-UHFFFAOYSA-N",
"smiles": "OCc1ccc(CCl)cc1"
},
"children": []
}
]
}
]
}
}