Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(OC)cc(-c2cc3cnc(Cl)nc3cc2Cl)c1
InChiKey
DLIRSSNKVAIFDD-UHFFFAOYSA-N
Route Content Hash
4fd60eb611ae4074a0e8ff7b31b3f21d6075fdeaf14afef3e2f40a612cce79e5
Route Signature
6b35f4a132610f948fe112c1b9ac3180cfe5d0302a98fc0c062c735c7e73322c
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ark03ab7qdd6marl0oz",
"signature": "6b35f4a132610f948fe112c1b9ac3180cfe5d0302a98fc0c062c735c7e73322c",
"contentHash": "4fd60eb611ae4074a0e8ff7b31b3f21d6075fdeaf14afef3e2f40a612cce79e5",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0ark03aa7qdddgf9totj",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01057",
"moleculeId": "giytlys7ufm3iihzrngaqrla",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "giytlys7ufm3iihzrngaqrla",
"inchikey": "DLIRSSNKVAIFDD-UHFFFAOYSA-N",
"smiles": "COc1cc(OC)cc(-c2cc3cnc(Cl)nc3cc2Cl)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ark03ac7qddi6n335dz",
"routeId": "cmisc0ark03ab7qdd6marl0oz",
"moleculeId": "giytlys7ufm3iihzrngaqrla",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150119405A1;0419;1684021\",\"rsmi\":\"Br[c:10]1[c:11]([Cl:12])[cH:13][c:14]2[n:15][c:16]([Cl:17])[n:18][cH:19][c:20]2[cH:21]1.OB(O)[c:9]1[cH:8][c:5]([O:6][CH3:7])[cH:4][c:3]([O:2][CH3:1])[cH:22]1>C1CCOC1.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[cH:8][c:9](-[c:10]2[c:11]([Cl:12])[cH:13][c:14]3[n:15][c:16]([Cl:17])[n:18][cH:19][c:20]3[cH:21]2)[cH:22]1\"}",
"molecule": {
"id": "giytlys7ufm3iihzrngaqrla",
"inchikey": "DLIRSSNKVAIFDD-UHFFFAOYSA-N",
"smiles": "COc1cc(OC)cc(-c2cc3cnc(Cl)nc3cc2Cl)c1"
},
"children": [
{
"id": "cmisc0ark03ad7qddyu2d4wjc",
"routeId": "cmisc0ark03ab7qdd6marl0oz",
"moleculeId": "nfiop6dx9e37zojxnzp6yrdq",
"parentId": "cmisc0ark03ac7qddi6n335dz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nfiop6dx9e37zojxnzp6yrdq",
"inchikey": "XUIURRYWQBBCCK-UHFFFAOYSA-N",
"smiles": "COc1cc(OC)cc(B(O)O)c1"
},
"children": []
},
{
"id": "cmisc0ark03ae7qddp2t4zgis",
"routeId": "cmisc0ark03ab7qdd6marl0oz",
"moleculeId": "lqeodtwp36v9uwz9qdvhyo6u",
"parentId": "cmisc0ark03ac7qddi6n335dz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150119405A1;0417;1684020\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:1].O[c:2]1[n:3][c:4]2[cH:5][c:6]([Cl:7])[c:8]([Br:9])[cH:10][c:11]2[cH:12][n:13]1>>[Cl:1][c:2]1[n:3][c:4]2[cH:5][c:6]([Cl:7])[c:8]([Br:9])[cH:10][c:11]2[cH:12][n:13]1\"}",
"molecule": {
"id": "lqeodtwp36v9uwz9qdvhyo6u",
"inchikey": "APEAOBLDQOPTNT-UHFFFAOYSA-N",
"smiles": "Clc1ncc2cc(Br)c(Cl)cc2n1"
},
"children": [
{
"id": "cmisc0arl03af7qdda7ef4rhh",
"routeId": "cmisc0ark03ab7qdd6marl0oz",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc0ark03ae7qddp2t4zgis",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
},
{
"id": "cmisc0arl03ag7qddgew6gilh",
"routeId": "cmisc0ark03ab7qdd6marl0oz",
"moleculeId": "omq3gl2issgrp7oi691504zm",
"parentId": "cmisc0ark03ae7qddp2t4zgis",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150119405A1;0415;1684019\",\"rsmi\":\"N[C:2](=[O:1])[NH2:13].O=[CH:12][c:11]1[c:4]([NH2:3])[cH:5][c:6]([Cl:7])[c:8]([Br:9])[cH:10]1>>[OH:1][c:2]1[n:3][c:4]2[cH:5][c:6]([Cl:7])[c:8]([Br:9])[cH:10][c:11]2[cH:12][n:13]1\"}",
"molecule": {
"id": "omq3gl2issgrp7oi691504zm",
"inchikey": "CTNDZOBVJZGQQF-UHFFFAOYSA-N",
"smiles": "Oc1ncc2cc(Br)c(Cl)cc2n1"
},
"children": [
{
"id": "cmisc0arl03ah7qddau0jqvj7",
"routeId": "cmisc0ark03ab7qdd6marl0oz",
"moleculeId": "ggoruf12qu4vf8zhy8knsgl7",
"parentId": "cmisc0arl03ag7qddgew6gilh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ggoruf12qu4vf8zhy8knsgl7",
"inchikey": "XSQUKJJJFZCRTK-UHFFFAOYSA-N",
"smiles": "NC(N)=O"
},
"children": []
},
{
"id": "cmisc0arl03ai7qdd8o2heb4k",
"routeId": "cmisc0ark03ab7qdd6marl0oz",
"moleculeId": "cxdjps38ifyyvvzgkeka0j20",
"parentId": "cmisc0arl03ag7qddgew6gilh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150119405A1;0413;1684018\",\"rsmi\":\"[NH2:1][c:2]1[c:3]([CH2:4][OH:5])[cH:6][c:7]([Br:8])[c:9]([Cl:10])[cH:11]1>ClCCl.[Mn+4].[O-2].[O-2]>[NH2:1][c:2]1[c:3]([CH:4]=[O:5])[cH:6][c:7]([Br:8])[c:9]([Cl:10])[cH:11]1\"}",
"molecule": {
"id": "cxdjps38ifyyvvzgkeka0j20",
"inchikey": "PROWVWALAHUEHK-UHFFFAOYSA-N",
"smiles": "Nc1cc(Cl)c(Br)cc1C=O"
},
"children": [
{
"id": "cmisc0arl03aj7qddy49l5756",
"routeId": "cmisc0ark03ab7qdd6marl0oz",
"moleculeId": "s9svgzmvvibdtyr033at7yva",
"parentId": "cmisc0arl03ai7qdd8o2heb4k",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150119405A1;0411;1684017\",\"rsmi\":\"O=[C:4]([c:3]1[c:2]([NH2:1])[cH:11][c:9]([Cl:10])[c:7]([Br:8])[cH:6]1)[OH:5]>C1CCOC1.B>[NH2:1][c:2]1[c:3]([CH2:4][OH:5])[cH:6][c:7]([Br:8])[c:9]([Cl:10])[cH:11]1\"}",
"molecule": {
"id": "s9svgzmvvibdtyr033at7yva",
"inchikey": "TUYSJQDXRVTMSR-UHFFFAOYSA-N",
"smiles": "Nc1cc(Cl)c(Br)cc1CO"
},
"children": [
{
"id": "cmisc0arl03ak7qddj4v0b3hd",
"routeId": "cmisc0ark03ab7qdd6marl0oz",
"moleculeId": "rzw1frerifhn5owi8lk2576p",
"parentId": "cmisc0arl03aj7qddy49l5756",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150119405A1;0409;1684016\",\"rsmi\":\"Br[Br:9].[NH2:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[cH:7][cH:8][c:10]([Cl:11])[cH:12]1>CO>[NH2:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[cH:7][c:8]([Br:9])[c:10]([Cl:11])[cH:12]1\"}",
"molecule": {
"id": "rzw1frerifhn5owi8lk2576p",
"inchikey": "TUDNMLBIHIWVJM-UHFFFAOYSA-N",
"smiles": "Nc1cc(Cl)c(Br)cc1C(=O)O"
},
"children": [
{
"id": "cmisc0arl03al7qddyttyus0u",
"routeId": "cmisc0ark03ab7qdd6marl0oz",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisc0arl03ak7qddj4v0b3hd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"children": []
},
{
"id": "cmisc0arl03am7qddevkgu8ze",
"routeId": "cmisc0ark03ab7qdd6marl0oz",
"moleculeId": "bxckiqo0uks01xss6liqscc9",
"parentId": "cmisc0arl03ak7qddj4v0b3hd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bxckiqo0uks01xss6liqscc9",
"inchikey": "JYYLQSCZISREGY-UHFFFAOYSA-N",
"smiles": "Nc1cc(Cl)ccc1C(=O)O"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
]
}
}