Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(C=NO)c(F)c1I
InChiKey
JJYBWFQAJRDKDD-UHFFFAOYSA-N
Route Signature
c1016b455f05e3787ae60b44d40480743ca6f927c77d89989036d2197de67f53
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d80026ra8dd2ti0x48h",
"signature": "d63ec7623ae2ec229fee4f4d1490da5fceda4cad133adde0f7b93a1c35ad0514",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0d7z026oa8ddhdw42k2g",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01420",
"moleculeId": "aralzc03k69ebsbo383ahc7j",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "aralzc03k69ebsbo383ahc7j",
"inchikey": "JJYBWFQAJRDKDD-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C=NO)c(F)c1I"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0d80026sa8ddtyybeeed",
"routeId": "cmisc0d80026ra8dd2ti0x48h",
"moleculeId": "aralzc03k69ebsbo383ahc7j",
"parentId": null,
"reactionStepId": "l8fqhfh0p1r918dr88l7utal",
"isLeaf": false,
"molecule": {
"id": "aralzc03k69ebsbo383ahc7j",
"inchikey": "JJYBWFQAJRDKDD-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C=NO)c(F)c1I"
},
"reactionStep": {
"id": "l8fqhfh0p1r918dr88l7utal",
"reactionHash": "edb0bf8231cfd2123380738a7bffb05a19062b9986ae1fafea5f8d1924d0fb83",
"template": null,
"metadata": "{\"ID\":\"US20120225904A1;0232;1266768\",\"rsmi\":\"O=[CH:8][c:7]1[c:5]([F:6])[c:3]([I:4])[c:2]([CH3:1])[cH:12][cH:11]1.[NH2:9][OH:10]>CCO.Cl.O>[CH3:1][c:2]1[c:3]([I:4])[c:5]([F:6])[c:7]([CH:8]=[N:9][OH:10])[cH:11][cH:12]1\"}"
},
"children": [
{
"id": "cmisc0d80026ta8ddzgt7530k",
"routeId": "cmisc0d80026ra8dd2ti0x48h",
"moleculeId": "izoemi49av3vi8k08sqg7ds5",
"parentId": "cmisc0d80026sa8ddtyybeeed",
"reactionStepId": "rfnk7wsn9vxfku7x87auzgax",
"isLeaf": false,
"molecule": {
"id": "izoemi49av3vi8k08sqg7ds5",
"inchikey": "QOGXPXMPCUYQLV-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C=O)c(F)c1I"
},
"reactionStep": {
"id": "rfnk7wsn9vxfku7x87auzgax",
"reactionHash": "b79ef9891c2a27b4e46efa2a347421c7b41518d95cba8f293c79cf81ae466c5a",
"template": null,
"metadata": "{\"ID\":\"US20120225904A1;0230;1266767\",\"rsmi\":\"[CH3:1][c:2]1[c:3]([I:4])[c:5]([F:6])[c:7]([CH2:8][OH:9])[cH:10][cH:11]1>ClCCl.[Mn+4].[O-2].[O-2]>[CH3:1][c:2]1[c:3]([I:4])[c:5]([F:6])[c:7]([CH:8]=[O:9])[cH:10][cH:11]1\"}"
},
"children": [
{
"id": "cmisc0d81026va8ddswcxmsyx",
"routeId": "cmisc0d80026ra8dd2ti0x48h",
"moleculeId": "tppst7ev9knckx4uwbd9uby0",
"parentId": "cmisc0d80026ta8ddzgt7530k",
"reactionStepId": "rahxwn1q3ss73tw1jvzur7mc",
"isLeaf": false,
"molecule": {
"id": "tppst7ev9knckx4uwbd9uby0",
"inchikey": "IAQQAFNHOAAJQA-UHFFFAOYSA-N",
"smiles": "Cc1ccc(CO)c(F)c1I"
},
"reactionStep": {
"id": "rahxwn1q3ss73tw1jvzur7mc",
"reactionHash": "5ff256949388ac838d3ddb0421425c51909bfe9d88a24345e8197ed008292b76",
"template": null,
"metadata": "{\"ID\":\"US20120225904A1;0228;1266766\",\"rsmi\":\"O=[C:8]([c:7]1[c:5]([F:6])[c:3]([I:4])[c:2]([CH3:1])[cH:11][cH:10]1)[OH:9]>B.C1CCOC1.CO.COB(OC)OC.CSC>[CH3:1][c:2]1[c:3]([I:4])[c:5]([F:6])[c:7]([CH2:8][OH:9])[cH:10][cH:11]1\"}"
},
"children": [
{
"id": "cmisc0d81026wa8ddoucag9cy",
"routeId": "cmisc0d80026ra8dd2ti0x48h",
"moleculeId": "d1hb55y3p8xgg167rzvnjgco",
"parentId": "cmisc0d81026va8ddswcxmsyx",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "d1hb55y3p8xgg167rzvnjgco",
"inchikey": "PAAKRIQUPXJQIW-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)O)c(F)c1I"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc0d81026ua8ddx61mqzzv",
"routeId": "cmisc0d80026ra8dd2ti0x48h",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc0d80026sa8ddtyybeeed",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"reactionStep": null,
"children": []
}
]
}
}