Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C)c1nc(-c2ccc(NC(=O)CN(Cc3ccccc3)C(=O)OC(C)(C)C)cc2)cs1
InChiKey
XEXQLAMWOWYSMH-UHFFFAOYSA-N
Route Signature
b3ac7ff3d9301c6cc836fccf80650c90a884d3c0269c4dd06502408f065f40fe
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc000j01cf19ddvh6dms98",
"signature": "b3ac7ff3d9301c6cc836fccf80650c90a884d3c0269c4dd06502408f065f40fe",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc000j01ce19ddri5gulxa",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-09268",
"moleculeId": "yxqdpzvr7lcyk58x59wk91we",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "yxqdpzvr7lcyk58x59wk91we",
"inchikey": "XEXQLAMWOWYSMH-UHFFFAOYSA-N",
"smiles": "CN(C)c1nc(-c2ccc(NC(=O)CN(Cc3ccccc3)C(=O)OC(C)(C)C)cc2)cs1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc000j01cg19ddq8h4hv6q",
"routeId": "cmisc000j01cf19ddvh6dms98",
"moleculeId": "yxqdpzvr7lcyk58x59wk91we",
"parentId": null,
"reactionStepId": "dvjhyto6qqhax6zy6ysloycd",
"isLeaf": false,
"molecule": {
"id": "yxqdpzvr7lcyk58x59wk91we",
"inchikey": "XEXQLAMWOWYSMH-UHFFFAOYSA-N",
"smiles": "CN(C)c1nc(-c2ccc(NC(=O)CN(Cc3ccccc3)C(=O)OC(C)(C)C)cc2)cs1"
},
"reactionStep": {
"id": "dvjhyto6qqhax6zy6ysloycd",
"reactionHash": "16ff4860beb0cd00dd62d721a976618b36f3ef3df385a781ad83b11f7f402b8e",
"template": null,
"metadata": "{\"ID\":\"US06288091B1;;525969\",\"rsmi\":\"O[C:12](=[O:13])[CH2:14][N:15]([CH2:16][c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1)[C:23](=[O:24])[O:25][C:26]([CH3:27])([CH3:28])[CH3:29].[CH3:1][N:2]([CH3:3])[c:4]1[n:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([NH2:11])[cH:30][cH:31]2)[cH:32][s:33]1>CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C=O.CN(C)[P+](On1nnc2ccccc21)(N(C)C)N(C)C.F[PH](F)(F)(F)(F)F>[CH3:1][N:2]([CH3:3])[c:4]1[n:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([NH:11][C:12](=[O:13])[CH2:14][N:15]([CH2:16][c:17]3[cH:18][cH:19][cH:20][cH:21][cH:22]3)[C:23](=[O:24])[O:25][C:26]([CH3:27])([CH3:28])[CH3:29])[cH:30][cH:31]2)[cH:32][s:33]1\"}"
},
"children": [
{
"id": "cmisc000j01ch19ddy13pckl7",
"routeId": "cmisc000j01cf19ddvh6dms98",
"moleculeId": "lod3asks94chljx776j1uttm",
"parentId": "cmisc000j01cg19ddq8h4hv6q",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "lod3asks94chljx776j1uttm",
"inchikey": "JTJQIUJKAQDRJR-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N(CC(=O)O)Cc1ccccc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc000j01ci19dd5i2sjtxx",
"routeId": "cmisc000j01cf19ddvh6dms98",
"moleculeId": "pfgftv9h5y2pz9tve66suy9b",
"parentId": "cmisc000j01cg19ddq8h4hv6q",
"reactionStepId": "em32sey023jiiyn5rlagm8do",
"isLeaf": false,
"molecule": {
"id": "pfgftv9h5y2pz9tve66suy9b",
"inchikey": "DIQKKCVWFKETQV-UHFFFAOYSA-N",
"smiles": "CN(C)c1nc(-c2ccc(N)cc2)cs1"
},
"reactionStep": {
"id": "em32sey023jiiyn5rlagm8do",
"reactionHash": "9ca60c46cff8cee015fe5330d4fdfc1052532d39ae682f56158fa84ecf8d9f0e",
"template": null,
"metadata": "{\"ID\":\"US06288091B1;;525968\",\"rsmi\":\"O=[N+:11]([O-])[c:10]1[cH:9][cH:8][c:7](-[c:6]2[n:5][c:4]([N:2]([CH3:1])[CH3:3])[s:15][cH:14]2)[cH:13][cH:12]1>CCO.Cl.[Fe]>[CH3:1][N:2]([CH3:3])[c:4]1[n:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([NH2:11])[cH:12][cH:13]2)[cH:14][s:15]1\"}"
},
"children": [
{
"id": "cmisc000j01cj19ddbaaj0ay5",
"routeId": "cmisc000j01cf19ddvh6dms98",
"moleculeId": "x6omwqfgjg8nluqtug0q9l63",
"parentId": "cmisc000j01ci19dd5i2sjtxx",
"reactionStepId": "lu3kt2602y730ynjbm1uop5g",
"isLeaf": false,
"molecule": {
"id": "x6omwqfgjg8nluqtug0q9l63",
"inchikey": "ODCWNXRKYVORLL-UHFFFAOYSA-N",
"smiles": "CN(C)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1"
},
"reactionStep": {
"id": "lu3kt2602y730ynjbm1uop5g",
"reactionHash": "c497f9d24fa16f1f25139b71387033aee6ba624f1b3521d7d6663b2fa09c7aed",
"template": null,
"metadata": "{\"ID\":\"US06288091B1;;525967\",\"rsmi\":\"O=[C:6]([c:7]1[cH:8][cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]1)[CH2:16]Br.[CH3:1][N:2]([CH3:3])[C:4]([NH2:5])=[S:17]>CC(C)O.CCOC(C)=O>[CH3:1][N:2]([CH3:3])[c:4]1[n:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]2)[cH:16][s:17]1\"}"
},
"children": [
{
"id": "cmisc000k01ck19ddlewjlqn4",
"routeId": "cmisc000j01cf19ddvh6dms98",
"moleculeId": "lus9tbo70hl2q773zbj30y7f",
"parentId": "cmisc000j01cj19ddbaaj0ay5",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "lus9tbo70hl2q773zbj30y7f",
"inchikey": "ZQGWBPQBZHMUFG-UHFFFAOYSA-N",
"smiles": "CN(C)C(=N)S"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc000k01cl19dd8xfwwkfu",
"routeId": "cmisc000j01cf19ddvh6dms98",
"moleculeId": "wnximwnixs2r78naoj5oz0gj",
"parentId": "cmisc000j01cj19ddbaaj0ay5",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "wnximwnixs2r78naoj5oz0gj",
"inchikey": "MBUPVGIGAMCMBT-UHFFFAOYSA-N",
"smiles": "O=C(CBr)c1ccc([N+](=O)[O-])cc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}