Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)c1noc(N2CCC(n3ccc4cc(-c5ccc(S(C)(=O)=O)cc5)c(F)cc43)CC2)n1
InChiKey
QEONGICFSMXRKF-UHFFFAOYSA-N
Route Content Hash
fbaaea62c49345d0b1e3cbdd293c32ea6844e349b8bbffd472a1695a29926da1
Route Signature
5229813f0e9768704a26a426f2c8ec98c91d1d527bebea76fb85ad38b7a23f21
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fxz01czbodduaghqdpw",
"signature": "35f882a4e5852e137e24bff823771c29e3f4981a27b5938939686919d3c9d326",
"contentHash": "a6c8e91c5b19dbf81e618b2a111ae2f56e47ea26f3693e9fd4c3a7e66e9f69a5",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0fxt01c2bodd3zomf05o",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-00162",
"moleculeId": "bvl3zwrkprte0ehhovqftlnb",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "bvl3zwrkprte0ehhovqftlnb",
"inchikey": "QEONGICFSMXRKF-UHFFFAOYSA-N",
"smiles": "CC(C)c1noc(N2CCC(n3ccc4cc(-c5ccc(S(C)(=O)=O)cc5)c(F)cc43)CC2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 8
},
"rootNode": {
"id": "cmisc0fxz01d0boddpz1wbtjx",
"routeId": "cmisc0fxz01czbodduaghqdpw",
"moleculeId": "bvl3zwrkprte0ehhovqftlnb",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140018380A1;0329;1473572\",\"rsmi\":\"Br[c:17]1[cH:16][c:15]2[cH:14][cH:13][n:12]([CH:11]3[CH2:10][CH2:9][N:8]([c:7]4[o:6][n:5][c:4]([CH:2]([CH3:1])[CH3:3])[n:34]4)[CH2:33][CH2:32]3)[c:31]2[cH:30][c:28]1[F:29].CC1(C)OB([c:18]2[cH:19][cH:20][c:21]([S:22]([CH3:23])(=[O:24])=[O:25])[cH:26][cH:27]2)OC1(C)C>>[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][o:6][c:7]([N:8]2[CH2:9][CH2:10][CH:11]([n:12]3[cH:13][cH:14][c:15]4[cH:16][c:17](-[c:18]5[cH:19][cH:20][c:21]([S:22]([CH3:23])(=[O:24])=[O:25])[cH:26][cH:27]5)[c:28]([F:29])[cH:30][c:31]34)[CH2:32][CH2:33]2)[n:34]1\"}",
"molecule": {
"id": "bvl3zwrkprte0ehhovqftlnb",
"inchikey": "QEONGICFSMXRKF-UHFFFAOYSA-N",
"smiles": "CC(C)c1noc(N2CCC(n3ccc4cc(-c5ccc(S(C)(=O)=O)cc5)c(F)cc43)CC2)n1"
},
"children": [
{
"id": "cmisc0fxz01d1bodd41v8xpcf",
"routeId": "cmisc0fxz01czbodduaghqdpw",
"moleculeId": "z5hhcoyz59iqwwqjqb2u2mul",
"parentId": "cmisc0fxz01d0boddpz1wbtjx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140018380A1;0326;1473571\",\"rsmi\":\"CS(=O)(=O)O[CH:11]1[CH2:10][CH2:9][N:8]([c:7]2[o:6][n:5][c:4]([CH:2]([CH3:1])[CH3:3])[n:25]2)[CH2:24][CH2:23]1.[nH:12]1[cH:13][cH:14][c:15]2[cH:16][c:17]([Br:18])[c:19]([F:20])[cH:21][c:22]12>>[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][o:6][c:7]([N:8]2[CH2:9][CH2:10][CH:11]([n:12]3[cH:13][cH:14][c:15]4[cH:16][c:17]([Br:18])[c:19]([F:20])[cH:21][c:22]34)[CH2:23][CH2:24]2)[n:25]1\"}",
"molecule": {
"id": "z5hhcoyz59iqwwqjqb2u2mul",
"inchikey": "RYKOXATWQJJXQB-UHFFFAOYSA-N",
"smiles": "CC(C)c1noc(N2CCC(n3ccc4cc(Br)c(F)cc43)CC2)n1"
},
"children": [
{
"id": "cmisc0fxz01d3boddsxlh5kr6",
"routeId": "cmisc0fxz01czbodduaghqdpw",
"moleculeId": "sdiif8ybbz9cakfm6kx8tp9a",
"parentId": "cmisc0fxz01d1bodd41v8xpcf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140018380A1;0323;1473570\",\"rsmi\":\"Cl[S:13]([CH3:14])(=[O:15])=[O:16].[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][o:6][c:7]([N:8]2[CH2:9][CH2:10][CH:11]([OH:12])[CH2:17][CH2:18]2)[n:19]1>CCN(CC)CC.ClCCl.O=C(O)O.[Na+]>[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][o:6][c:7]([N:8]2[CH2:9][CH2:10][CH:11]([O:12][S:13]([CH3:14])(=[O:15])=[O:16])[CH2:17][CH2:18]2)[n:19]1\"}",
"molecule": {
"id": "sdiif8ybbz9cakfm6kx8tp9a",
"inchikey": "MRBPJALGOQRBLS-UHFFFAOYSA-N",
"smiles": "CC(C)c1noc(N2CCC(OS(C)(=O)=O)CC2)n1"
},
"children": [
{
"id": "cmisc0fy001d5boddki221251",
"routeId": "cmisc0fxz01czbodduaghqdpw",
"moleculeId": "ndd3vzjajqbc6zz8qk89gkib",
"parentId": "cmisc0fxz01d3boddsxlh5kr6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140018380A1;0320;1473569\",\"rsmi\":\"N#[C:7][N:8]1[CH2:9][CH2:10][CH:11]([OH:12])[CH2:13][CH2:14]1.[CH3:1][CH:2]([CH3:3])[C:4]([NH:5][OH:6])=[NH:15]>CCOC(C)=O.Cl.Cl.[Zn+2]>[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][o:6][c:7]([N:8]2[CH2:9][CH2:10][CH:11]([OH:12])[CH2:13][CH2:14]2)[n:15]1\"}",
"molecule": {
"id": "ndd3vzjajqbc6zz8qk89gkib",
"inchikey": "SNAOGTUJDXPNEK-UHFFFAOYSA-N",
"smiles": "CC(C)c1noc(N2CCC(O)CC2)n1"
},
"children": [
{
"id": "cmisc0fy001d7bodd97vjvife",
"routeId": "cmisc0fxz01czbodduaghqdpw",
"moleculeId": "vr6076gihm6hra9qo4r9cl8d",
"parentId": "cmisc0fy001d5boddki221251",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vr6076gihm6hra9qo4r9cl8d",
"inchikey": "JHRDEHLFNLLCQS-UHFFFAOYSA-N",
"smiles": "CC(C)C(N)=NO"
},
"children": []
},
{
"id": "cmisc0fy001d8bodd4ir97oxf",
"routeId": "cmisc0fxz01czbodduaghqdpw",
"moleculeId": "yjz3jobvie23hpa1i2c8fh8y",
"parentId": "cmisc0fy001d5boddki221251",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140018380A1;0317;1473568\",\"rsmi\":\"Br[C:2]#[N:1].[NH:3]1[CH2:4][CH2:5][CH:6]([OH:7])[CH2:8][CH2:9]1>ClCCl.O.O=C(O)O.[Na+]>[N:1]#[C:2][N:3]1[CH2:4][CH2:5][CH:6]([OH:7])[CH2:8][CH2:9]1\"}",
"molecule": {
"id": "yjz3jobvie23hpa1i2c8fh8y",
"inchikey": "OPBQHNZSOOLCPP-UHFFFAOYSA-N",
"smiles": "N#CN1CCC(O)CC1"
},
"children": [
{
"id": "cmisc0fy001d9boddgwdeolh7",
"routeId": "cmisc0fxz01czbodduaghqdpw",
"moleculeId": "rb2kjm0kt6u31ay0wb8k3psk",
"parentId": "cmisc0fy001d8bodd4ir97oxf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rb2kjm0kt6u31ay0wb8k3psk",
"inchikey": "ATDGTVJJHBUTRL-UHFFFAOYSA-N",
"smiles": "N#CBr"
},
"children": []
},
{
"id": "cmisc0fy001daboddee4yyewj",
"routeId": "cmisc0fxz01czbodduaghqdpw",
"moleculeId": "rc120vbteow200ovlb81lixc",
"parentId": "cmisc0fy001d8bodd4ir97oxf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rc120vbteow200ovlb81lixc",
"inchikey": "HDOWRFHMPULYOA-UHFFFAOYSA-N",
"smiles": "OC1CCNCC1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0fy001d6boddsbq8jvr3",
"routeId": "cmisc0fxz01czbodduaghqdpw",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc0fxz01d3boddsxlh5kr6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
}
]
},
{
"id": "cmisc0fxz01d4bodd1v5wyn4x",
"routeId": "cmisc0fxz01czbodduaghqdpw",
"moleculeId": "fvnkglgq8cqgh2gke3eig465",
"parentId": "cmisc0fxz01d1bodd41v8xpcf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fvnkglgq8cqgh2gke3eig465",
"inchikey": "HAKIMTKXOCVWRH-UHFFFAOYSA-N",
"smiles": "Fc1cc2[nH]ccc2cc1Br"
},
"children": []
}
]
},
{
"id": "cmisc0fxz01d2bodd65ufexip",
"routeId": "cmisc0fxz01czbodduaghqdpw",
"moleculeId": "dv2rja1w32va59e4o5ru5gwh",
"parentId": "cmisc0fxz01d0boddpz1wbtjx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dv2rja1w32va59e4o5ru5gwh",
"inchikey": "BDOSWBBKOSGKAV-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(S(C)(=O)=O)cc2)OC1(C)C"
},
"children": []
}
]
}
}