Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Clc1ncc2c(-c3cccc(Br)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1
InChiKey
ZCZQCVMQNPQQSH-UHFFFAOYSA-N
Route Content Hash
f909112a28bfe97558dc6bcff3bc5609113cc45e44bca92961877519ff5516fb
Route Signature
3b6cb80ca09c42731b114955c91e3434d26356552257775b833305a5b6d629c2
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": "cmisc004g01qt19ddxi7sttlj",
"signature": "3b6cb80ca09c42731b114955c91e3434d26356552257775b833305a5b6d629c2",
"contentHash": "f909112a28bfe97558dc6bcff3bc5609113cc45e44bca92961877519ff5516fb",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc004f01qs19ddrpguh365",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-02942",
"moleculeId": "cljzscp0qme6ubrjtyz8wsk1",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "cljzscp0qme6ubrjtyz8wsk1",
"inchikey": "ZCZQCVMQNPQQSH-UHFFFAOYSA-N",
"smiles": "Clc1ncc2c(-c3cccc(Br)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc004g01qu19dddyjdq91o",
"routeId": "cmisc004g01qt19ddxi7sttlj",
"moleculeId": "cljzscp0qme6ubrjtyz8wsk1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120184508A1;0419;1241868\",\"rsmi\":\"Cl[C:16]([c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1)([c:23]1[cH:24][cH:25][cH:26][cH:27][cH:28]1)[c:29]1[cH:30][cH:31][cH:32][cH:33][cH:34]1.[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:6](-[c:7]3[cH:8][c:9]([Br:10])[cH:11][cH:12][cH:13]3)[n:14][nH:15][c:35]2[n:36]1>CCN(CC)CC.CN(C)C=O.O>[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:6](-[c:7]3[cH:8][c:9]([Br:10])[cH:11][cH:12][cH:13]3)[n:14][n:15]([C:16]([c:17]3[cH:18][cH:19][cH:20][cH:21][cH:22]3)([c:23]3[cH:24][cH:25][cH:26][cH:27][cH:28]3)[c:29]3[cH:30][cH:31][cH:32][cH:33][cH:34]3)[c:35]2[n:36]1\"}",
"molecule": {
"id": "cljzscp0qme6ubrjtyz8wsk1",
"inchikey": "ZCZQCVMQNPQQSH-UHFFFAOYSA-N",
"smiles": "Clc1ncc2c(-c3cccc(Br)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1"
},
"children": [
{
"id": "cmisc004g01qv19dd0fjdk20l",
"routeId": "cmisc004g01qt19ddxi7sttlj",
"moleculeId": "idygq94ujiw2bd6birrkgssl",
"parentId": "cmisc004g01qu19dddyjdq91o",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "idygq94ujiw2bd6birrkgssl",
"inchikey": "JBWKIWSBJXDJDT-UHFFFAOYSA-N",
"smiles": "ClC(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"children": []
},
{
"id": "cmisc004g01qw19dd5o0594yi",
"routeId": "cmisc004g01qt19ddxi7sttlj",
"moleculeId": "jmoz3vqtbwke5w5rmaolt13u",
"parentId": "cmisc004g01qu19dddyjdq91o",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120184508A1;0409;1241864\",\"rsmi\":\"O=[C:10]([c:5]1[cH:4][n:3][c:2]([Cl:1])[n:7][c:6]1Cl)[c:11]1[cH:12][c:13]([Br:14])[cH:15][cH:16][cH:17]1.[NH2:8][NH2:9]>C1CCOC1>[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:6]([n:7]1)[nH:8][n:9][c:10]2-[c:11]1[cH:12][c:13]([Br:14])[cH:15][cH:16][cH:17]1\"}",
"molecule": {
"id": "jmoz3vqtbwke5w5rmaolt13u",
"inchikey": "YCMBKSYLFUACTL-UHFFFAOYSA-N",
"smiles": "Clc1ncc2c(-c3cccc(Br)c3)n[nH]c2n1"
},
"children": [
{
"id": "cmisc004h01qx19dddh9gpu7b",
"routeId": "cmisc004g01qt19ddxi7sttlj",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisc004g01qw19dd5o0594yi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"children": []
},
{
"id": "cmisc004h01qy19dd6djpwix5",
"routeId": "cmisc004g01qt19ddxi7sttlj",
"moleculeId": "gk7v8u7bx3hkf25bpv72mntp",
"parentId": "cmisc004g01qw19dd5o0594yi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120184508A1;0406;1241863\",\"rsmi\":\"[OH:1][CH:2]([c:3]1[cH:4][c:5]([Br:6])[cH:7][cH:8][cH:9]1)[c:10]1[cH:11][n:12][c:13]([Cl:14])[n:15][c:16]1[Cl:17]>CC1(C)CCCC(C)(C)N1O.CCCC[N+](CCCC)(CCCC)CCCC.ClCCl.O.O=C(O)O.I.[Na+].[Na+].OCl>[O:1]=[C:2]([c:3]1[cH:4][c:5]([Br:6])[cH:7][cH:8][cH:9]1)[c:10]1[cH:11][n:12][c:13]([Cl:14])[n:15][c:16]1[Cl:17]\"}",
"molecule": {
"id": "gk7v8u7bx3hkf25bpv72mntp",
"inchikey": "SLUXVLADAWDVRF-UHFFFAOYSA-N",
"smiles": "O=C(c1cccc(Br)c1)c1cnc(Cl)nc1Cl"
},
"children": [
{
"id": "cmisc004h01qz19ddt6lmunug",
"routeId": "cmisc004g01qt19ddxi7sttlj",
"moleculeId": "f655i5n9nhmbw2ofhezdybsy",
"parentId": "cmisc004h01qy19dd6djpwix5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120184508A1;0403;1241862\",\"rsmi\":\"Br[c:10]1[cH:11][n:12][c:13]([Cl:14])[n:15][c:16]1[Cl:17].[O:1]=[CH:2][c:3]1[cH:4][c:5]([Br:6])[cH:7][cH:8][cH:9]1>C1CCOC1.CC(C)[Mg]Cl>[OH:1][CH:2]([c:3]1[cH:4][c:5]([Br:6])[cH:7][cH:8][cH:9]1)[c:10]1[cH:11][n:12][c:13]([Cl:14])[n:15][c:16]1[Cl:17]\"}",
"molecule": {
"id": "f655i5n9nhmbw2ofhezdybsy",
"inchikey": "USAAOIJDJJTDRQ-UHFFFAOYSA-N",
"smiles": "OC(c1cccc(Br)c1)c1cnc(Cl)nc1Cl"
},
"children": [
{
"id": "cmisc004h01r019ddhpj9d179",
"routeId": "cmisc004g01qt19ddxi7sttlj",
"moleculeId": "gdgw8r1vujl5kwq5m9j0j98l",
"parentId": "cmisc004h01qz19ddt6lmunug",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gdgw8r1vujl5kwq5m9j0j98l",
"inchikey": "SIKXIUWKPGWBBF-UHFFFAOYSA-N",
"smiles": "Clc1ncc(Br)c(Cl)n1"
},
"children": []
},
{
"id": "cmisc004h01r119dd69lkgtnc",
"routeId": "cmisc004g01qt19ddxi7sttlj",
"moleculeId": "v8j0sh5sqwh07ct45xngto0z",
"parentId": "cmisc004h01qz19ddt6lmunug",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v8j0sh5sqwh07ct45xngto0z",
"inchikey": "SUISZCALMBHJQX-UHFFFAOYSA-N",
"smiles": "O=Cc1cccc(Br)c1"
},
"children": []
}
]
}
]
}
]
}
]
}
}