Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)n1cc(-c2cc(Oc3ccc(N)c(F)c3)ccn2)cn1
InChiKey
SNNXJTVWMPKCJE-UHFFFAOYSA-N
Route Content Hash
ebe593998e4826fccfd38ad55a78b6efda4e9914a4f0282410b3efaf5959fd7e
Route Signature
bfd78673c64b303c67f0e9f8a44db567ab9941634d0d5cf901a6e21956aea4cc
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": "cmisbzwp8004ezfddsg2scn79",
"signature": "bfd78673c64b303c67f0e9f8a44db567ab9941634d0d5cf901a6e21956aea4cc",
"contentHash": "ebe593998e4826fccfd38ad55a78b6efda4e9914a4f0282410b3efaf5959fd7e",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07m000b35iddeubsyk0o",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-08342",
"moleculeId": "wuy9kteleeiz9o5q1pglpwbu",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "wuy9kteleeiz9o5q1pglpwbu",
"inchikey": "SNNXJTVWMPKCJE-UHFFFAOYSA-N",
"smiles": "CC(C)n1cc(-c2cc(Oc3ccc(N)c(F)c3)ccn2)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwp9004fzfddp894ak9f",
"routeId": "cmisbzwp8004ezfddsg2scn79",
"moleculeId": "wuy9kteleeiz9o5q1pglpwbu",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080269267A1;0097;626676\",\"rsmi\":\"CC1(C)OB([c:6]2[cH:5][n:4]([CH:2]([CH3:1])[CH3:3])[n:23][cH:22]2)OC1(C)C.Cl[c:7]1[n:8][cH:9][cH:10][c:11]([O:12][c:13]2[cH:14][c:15]([F:16])[c:17]([NH2:18])[cH:19][cH:20]2)[cH:21]1>O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH:2]([CH3:3])[n:4]1[cH:5][c:6](-[c:7]2[n:8][cH:9][cH:10][c:11]([O:12][c:13]3[cH:14][c:15]([F:16])[c:17]([NH2:18])[cH:19][cH:20]3)[cH:21]2)[cH:22][n:23]1\"}",
"molecule": {
"id": "wuy9kteleeiz9o5q1pglpwbu",
"inchikey": "SNNXJTVWMPKCJE-UHFFFAOYSA-N",
"smiles": "CC(C)n1cc(-c2cc(Oc3ccc(N)c(F)c3)ccn2)cn1"
},
"children": [
{
"id": "cmisbzwp9004gzfdded45tnta",
"routeId": "cmisbzwp8004ezfddsg2scn79",
"moleculeId": "a9xzennyj58edp2oajw3qxh2",
"parentId": "cmisbzwp9004fzfddp894ak9f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080269267A1;0096;626675\",\"rsmi\":\"I[CH:2]([CH3:1])[CH3:3].[nH:4]1[cH:5][c:6]([B:7]2[O:8][C:9]([CH3:10])([CH3:11])[C:12]([CH3:13])([CH3:14])[O:15]2)[cH:16][n:17]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][CH:2]([CH3:3])[n:4]1[cH:5][c:6]([B:7]2[O:8][C:9]([CH3:10])([CH3:11])[C:12]([CH3:13])([CH3:14])[O:15]2)[cH:16][n:17]1\"}",
"molecule": {
"id": "a9xzennyj58edp2oajw3qxh2",
"inchikey": "OGYYMVGDKVJYSU-UHFFFAOYSA-N",
"smiles": "CC(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1"
},
"children": [
{
"id": "cmisbzwp9004izfdd45nh6g32",
"routeId": "cmisbzwp8004ezfddsg2scn79",
"moleculeId": "xcws61u1ty1es8n3ubax7i1u",
"parentId": "cmisbzwp9004gzfdded45tnta",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xcws61u1ty1es8n3ubax7i1u",
"inchikey": "FMKOJHQHASLBPH-UHFFFAOYSA-N",
"smiles": "CC(C)I"
},
"children": []
},
{
"id": "cmisbzwp9004jzfddltkltx0n",
"routeId": "cmisbzwp8004ezfddsg2scn79",
"moleculeId": "y0qygrv67xz59t2kwqgeeuuq",
"parentId": "cmisbzwp9004gzfdded45tnta",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y0qygrv67xz59t2kwqgeeuuq",
"inchikey": "TVOJIBGZFYMWDT-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cn[nH]c2)OC1(C)C"
},
"children": []
}
]
},
{
"id": "cmisbzwp9004hzfddu9p3ttef",
"routeId": "cmisbzwp8004ezfddsg2scn79",
"moleculeId": "o86paplwegmgi3jjyqw9syls",
"parentId": "cmisbzwp9004fzfddp894ak9f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080269267A1;0082;626663\",\"rsmi\":\"Cl[c:8]1[cH:9][c:10]([Cl:11])[n:12][cH:13][cH:14]1.[NH2:1][c:2]1[c:3]([F:4])[cH:5][c:6]([OH:7])[cH:15][cH:16]1>CC(=O)N(C)C.CC(C)(C)O.[K+]>[NH2:1][c:2]1[c:3]([F:4])[cH:5][c:6]([O:7][c:8]2[cH:9][c:10]([Cl:11])[n:12][cH:13][cH:14]2)[cH:15][cH:16]1\"}",
"molecule": {
"id": "o86paplwegmgi3jjyqw9syls",
"inchikey": "WEMOCHMQDCMPNK-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Oc2ccnc(Cl)c2)cc1F"
},
"children": [
{
"id": "cmisbzwp9004kzfddhv1csbo3",
"routeId": "cmisbzwp8004ezfddsg2scn79",
"moleculeId": "evsep3trnrozkpadbw0i9yz5",
"parentId": "cmisbzwp9004hzfddu9p3ttef",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "evsep3trnrozkpadbw0i9yz5",
"inchikey": "TYPVHTOETJVYIV-UHFFFAOYSA-N",
"smiles": "Clc1ccnc(Cl)c1"
},
"children": []
},
{
"id": "cmisbzwpa004lzfddct896r0p",
"routeId": "cmisbzwp8004ezfddsg2scn79",
"moleculeId": "xjfnsct2n8xt01hswgirlzy4",
"parentId": "cmisbzwp9004hzfddu9p3ttef",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xjfnsct2n8xt01hswgirlzy4",
"inchikey": "MNPLTKHJEAFOCA-UHFFFAOYSA-N",
"smiles": "Nc1ccc(O)cc1F"
},
"children": []
}
]
}
]
}
}