Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(-c2ccc3[nH]c(-c4c(F)cccc4Cl)cc3c2)c(OC)c1
InChiKey
CJAVUJXQAJGIGU-UHFFFAOYSA-N
Route Content Hash
dd90814d700686060ebaf43fcbba72c89d637983c1df708b5db46c08023834ad
Route Signature
4df831bf24ba17a69e13ee762eb9a126db27f62512bf7ef3da65dd0fcf69df00
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00et02w119dd6hqtzfqy",
"signature": "4df831bf24ba17a69e13ee762eb9a126db27f62512bf7ef3da65dd0fcf69df00",
"contentHash": "dd90814d700686060ebaf43fcbba72c89d637983c1df708b5db46c08023834ad",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00et02w019ddsep3gri4",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00727",
"moleculeId": "b4ngdppbwko1emts3pu4kjj0",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "b4ngdppbwko1emts3pu4kjj0",
"inchikey": "CJAVUJXQAJGIGU-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2ccc3[nH]c(-c4c(F)cccc4Cl)cc3c2)c(OC)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00eu02w219ddgszgk5t6",
"routeId": "cmisc00et02w119dd6hqtzfqy",
"moleculeId": "b4ngdppbwko1emts3pu4kjj0",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110071150A1;0880;1030518\",\"rsmi\":\"Br[c:9]1[cH:10][cH:11][c:12]2[nH:13][c:14](-[c:15]3[c:16]([Cl:17])[cH:18][cH:19][cH:20][c:21]3[F:22])[cH:23][c:24]2[cH:25]1.OB(O)[c:8]1[c:5]([O:6][CH3:7])[cH:4][c:3]([O:2][CH3:1])[cH:27][cH:26]1>C1COCCO1>[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8](-[c:9]2[cH:10][cH:11][c:12]3[nH:13][c:14](-[c:15]4[c:16]([Cl:17])[cH:18][cH:19][cH:20][c:21]4[F:22])[cH:23][c:24]3[cH:25]2)[cH:26][cH:27]1\"}",
"molecule": {
"id": "b4ngdppbwko1emts3pu4kjj0",
"inchikey": "CJAVUJXQAJGIGU-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2ccc3[nH]c(-c4c(F)cccc4Cl)cc3c2)c(OC)c1"
},
"children": [
{
"id": "cmisc00eu02w319ddnt918n2f",
"routeId": "cmisc00et02w119dd6hqtzfqy",
"moleculeId": "hvb5l3mdrv3xud9db6gfc5wr",
"parentId": "cmisc00eu02w219ddgszgk5t6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hvb5l3mdrv3xud9db6gfc5wr",
"inchikey": "SQTUYFKNCCBFRR-UHFFFAOYSA-N",
"smiles": "COc1ccc(B(O)O)c(OC)c1"
},
"children": []
},
{
"id": "cmisc00eu02w419ddrhdqvvtw",
"routeId": "cmisc00et02w119dd6hqtzfqy",
"moleculeId": "djzuqszscnmpblhgkysi1naf",
"parentId": "cmisc00eu02w219ddgszgk5t6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110071150A1;1154;1030571\",\"rsmi\":\"O=[C:9]([c:8]1[c:2]([F:1])[cH:3][cH:4][cH:5][c:6]1[Cl:7])[CH2:10][c:11]1[cH:12][c:13]([Br:14])[cH:15][cH:16][c:17]1[N+:18](=O)[O-]>CC(=O)O.CO.[Fe]>[F:1][c:2]1[cH:3][cH:4][cH:5][c:6]([Cl:7])[c:8]1-[c:9]1[cH:10][c:11]2[cH:12][c:13]([Br:14])[cH:15][cH:16][c:17]2[nH:18]1\"}",
"molecule": {
"id": "djzuqszscnmpblhgkysi1naf",
"inchikey": "GGUZZXVHMFDDKB-UHFFFAOYSA-N",
"smiles": "Fc1cccc(Cl)c1-c1cc2cc(Br)ccc2[nH]1"
},
"children": [
{
"id": "cmisc00eu02w519ddajxii2go",
"routeId": "cmisc00et02w119dd6hqtzfqy",
"moleculeId": "r95gaz79m9b3szcnwr0g3o7m",
"parentId": "cmisc00eu02w419ddrhdqvvtw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110071150A1;1153;1030570\",\"rsmi\":\"[OH:1][CH:2]([CH2:3][c:4]1[c:5]([N+:6](=[O:7])[O-:8])[cH:9][cH:10][c:11]([Br:12])[cH:13]1)[c:14]1[c:15]([Cl:16])[cH:17][cH:18][cH:19][c:20]1[F:21]>CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21.ClCCl>[O:1]=[C:2]([CH2:3][c:4]1[c:5]([N+:6](=[O:7])[O-:8])[cH:9][cH:10][c:11]([Br:12])[cH:13]1)[c:14]1[c:15]([Cl:16])[cH:17][cH:18][cH:19][c:20]1[F:21]\"}",
"molecule": {
"id": "r95gaz79m9b3szcnwr0g3o7m",
"inchikey": "AKTYMTVVFMUJLS-UHFFFAOYSA-N",
"smiles": "O=C(Cc1cc(Br)ccc1[N+](=O)[O-])c1c(F)cccc1Cl"
},
"children": [
{
"id": "cmisc00eu02w619ddvf3073c3",
"routeId": "cmisc00et02w119dd6hqtzfqy",
"moleculeId": "vuljzpss7781ljxah3qptstj",
"parentId": "cmisc00eu02w519ddajxii2go",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110071150A1;1152;1030569\",\"rsmi\":\"[CH:7](=[O:8])[c:9]1[c:10]([Cl:11])[cH:12][cH:13][cH:14][c:15]1[F:16].[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([CH3:6])[cH:17][c:18]([Br:19])[cH:20][cH:21]1>C1CCC2=NCCCN2CC1.CS(C)=O>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([CH2:6][CH:7]([OH:8])[c:9]2[c:10]([Cl:11])[cH:12][cH:13][cH:14][c:15]2[F:16])[cH:17][c:18]([Br:19])[cH:20][cH:21]1\"}",
"molecule": {
"id": "vuljzpss7781ljxah3qptstj",
"inchikey": "XFODLOPVXUCKSG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Br)cc1CC(O)c1c(F)cccc1Cl"
},
"children": [
{
"id": "cmisc00eu02w719ddtqruxkgi",
"routeId": "cmisc00et02w119dd6hqtzfqy",
"moleculeId": "rurg9oj5l9tyxi7wo2yr4cdh",
"parentId": "cmisc00eu02w619ddvf3073c3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110071150A1;1302;1030619\",\"rsmi\":\"N[c:9]1[cH:8][cH:7][c:3]([N+:4](=[O:5])[O-:6])[c:2]([CH3:1])[cH:11]1.[BrH:10]>CC(C)=O.O.O=NO.[Na+]>[CH3:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[cH:7][cH:8][c:9]([Br:10])[cH:11]1\"}",
"molecule": {
"id": "rurg9oj5l9tyxi7wo2yr4cdh",
"inchikey": "PAHAIHXVVJMZKU-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)ccc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc00eu02w919ddyts1u09f",
"routeId": "cmisc00et02w119dd6hqtzfqy",
"moleculeId": "drktij7mo22reftheexe6y48",
"parentId": "cmisc00eu02w719ddtqruxkgi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "drktij7mo22reftheexe6y48",
"inchikey": "CPELXLSAUQHCOX-UHFFFAOYSA-N",
"smiles": "Br"
},
"children": []
},
{
"id": "cmisc00ev02wa19ddeiesn37p",
"routeId": "cmisc00et02w119dd6hqtzfqy",
"moleculeId": "nstqmeyakhhflm44fz6qukc0",
"parentId": "cmisc00eu02w719ddtqruxkgi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nstqmeyakhhflm44fz6qukc0",
"inchikey": "XPAYEWBTLKOEDA-UHFFFAOYSA-N",
"smiles": "Cc1cc(N)ccc1[N+](=O)[O-]"
},
"children": []
}
]
},
{
"id": "cmisc00eu02w819ddd12mn1yb",
"routeId": "cmisc00et02w119dd6hqtzfqy",
"moleculeId": "hi0285xvm5wsmjkzr6cvumb9",
"parentId": "cmisc00eu02w619ddvf3073c3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hi0285xvm5wsmjkzr6cvumb9",
"inchikey": "OACPOWYLLGHGCR-UHFFFAOYSA-N",
"smiles": "O=Cc1c(F)cccc1Cl"
},
"children": []
}
]
}
]
}
]
}
]
}
}