Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)Cn1c(C(=O)Nc2nc(-c3cc(OC)c(C)cc3OC)c(CCC3CCCCC3)s2)cc2cc(OC)ccc21
InChiKey
MHEOEWBVCYXZSR-UHFFFAOYSA-N
Route Signature
ee23c24471dbb3f0ff89060bed21ea4d79e9410ce87ff460eb188ee47c81c2d2
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_25424b423bd47fa23006332b",
"signature": "ee23c24471dbb3f0ff89060bed21ea4d79e9410ce87ff460eb188ee47c81c2d2",
"contentHash": "2f8a6d802c70928ad1da88f83957e330fd7ee5078d511daed0a436066ce74d7a",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_c1fde686fb84580109c6e59d",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-05570",
"moleculeId": "sa_6d4626a012ed608dfd05339d",
"smiles": "COC(=O)Cn1c(C(=O)Nc2nc(-c3cc(OC)c(C)cc3OC)c(CCC3CCCCC3)s2)cc2cc(OC)ccc21",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_6d4626a012ed608dfd05339d",
"inchikey": "MHEOEWBVCYXZSR-UHFFFAOYSA-N",
"smiles": "COC(=O)Cn1c(C(=O)Nc2nc(-c3cc(OC)c(C)cc3OC)c(CCC3CCCCC3)s2)cc2cc(OC)ccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "11435",
"routeId": "sa_25424b423bd47fa23006332b",
"moleculeId": "sa_6d4626a012ed608dfd05339d",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_6d4626a012ed608dfd05339d",
"inchikey": "MHEOEWBVCYXZSR-UHFFFAOYSA-N",
"smiles": "COC(=O)Cn1c(C(=O)Nc2nc(-c3cc(OC)c(C)cc3OC)c(CCC3CCCCC3)s2)cc2cc(OC)ccc21"
},
"smiles": "COC(=O)Cn1c(C(=O)Nc2nc(-c3cc(OC)c(C)cc3OC)c(CCC3CCCCC3)s2)cc2cc(OC)ccc21",
"reactionStepId": "sa_d7585caa5e8af0f66ad8b404",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040198793A1;0079;194544\",\"rsmi\":\"O=[C:13]([c:14]1[c:15]([O:16][CH3:17])[cH:18][c:19]([CH3:20])[c:21]([O:22][CH3:23])[cH:24]1)[CH:25](Br)[CH2:26][CH2:27][CH:28]1[CH2:29][CH2:30][CH2:31][CH2:32][CH2:33]1.[CH3:1][O:2][C:3](=[O:4])[CH2:5][n:6]1[c:7]([C:8](=[O:9])[NH:10][C:11]([NH2:12])=[S:34])[cH:35][c:36]2[cH:37][c:38]([O:39][CH3:40])[cH:41][cH:42][c:43]12>CCN(CC)CC.CCO.CN(C)C=O>[CH3:1][O:2][C:3](=[O:4])[CH2:5][n:6]1[c:7]([C:8](=[O:9])[NH:10][c:11]2[n:12][c:13](-[c:14]3[c:15]([O:16][CH3:17])[cH:18][c:19]([CH3:20])[c:21]([O:22][CH3:23])[cH:24]3)[c:25]([CH2:26][CH2:27][CH:28]3[CH2:29][CH2:30][CH2:31][CH2:32][CH2:33]3)[s:34]2)[cH:35][c:36]2[cH:37][c:38]([O:39][CH3:40])[cH:41][cH:42][c:43]12\"},\"mapped_reaction_smiles\":\"O=[C:13]([c:14]1[c:15]([O:16][CH3:17])[cH:18][c:19]([CH3:20])[c:21]([O:22][CH3:23])[cH:24]1)[CH:25](Br)[CH2:26][CH2:27][CH:28]1[CH2:29][CH2:30][CH2:31][CH2:32][CH2:33]1.[CH3:1][O:2][C:3](=[O:4])[CH2:5][n:6]1[c:7]([C:8](=[O:9])[NH:10][C:11]([NH2:12])=[S:34])[cH:35][c:36]2[cH:37][c:38]([O:39][CH3:40])[cH:41][cH:42][c:43]12>CCN(CC)CC.CCO.CN(C)C=O>[CH3:1][O:2][C:3](=[O:4])[CH2:5][n:6]1[c:7]([C:8](=[O:9])[NH:10][c:11]2[n:12][c:13](-[c:14]3[c:15]([O:16][CH3:17])[cH:18][c:19]([CH3:20])[c:21]([O:22][CH3:23])[cH:24]3)[c:25]([CH2:26][CH2:27][CH:28]3[CH2:29][CH2:30][CH2:31][CH2:32][CH2:33]3)[s:34]2)[cH:35][c:36]2[cH:37][c:38]([O:39][CH3:40])[cH:41][cH:42][c:43]12\"}",
"reactionStep": {
"id": "sa_d7585caa5e8af0f66ad8b404",
"reactionHash": "65fa14b5b8b35dc90761a784fbe3b4bc6877575e80f447c18b704f653bfe0bc1"
},
"children": [
{
"id": "11436",
"routeId": "sa_25424b423bd47fa23006332b",
"moleculeId": "sa_aa2dda32ac1119e7368c16a1",
"parentId": "11435",
"isLeaf": false,
"molecule": {
"id": "sa_aa2dda32ac1119e7368c16a1",
"inchikey": "QBHIOIYKGQXXPI-UHFFFAOYSA-N",
"smiles": "COC(=O)Cn1c(C(=O)NC(N)=S)cc2cc(OC)ccc21"
},
"smiles": "COC(=O)Cn1c(C(=O)NC(N)=S)cc2cc(OC)ccc21",
"reactionStepId": "sa_a9209f7b95fbd7776922ae5a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040198793A1;0047;194524\",\"rsmi\":\"O[C:8]([c:7]1[n:6]([CH2:5][C:3]([O:2][CH3:1])=[O:4])[c:22]2[c:15]([cH:14]1)[cH:16][c:17]([O:18][CH3:19])[cH:20][cH:21]2)=[O:9].[C:11](#[N:12])[SH:13].[NH3:10]>CC(C)=O.CN(C)C=O.ClCCl.O=S(Cl)Cl.[K+].O>[CH3:1][O:2][C:3](=[O:4])[CH2:5][n:6]1[c:7]([C:8](=[O:9])[NH:10][C:11]([NH2:12])=[S:13])[cH:14][c:15]2[cH:16][c:17]([O:18][CH3:19])[cH:20][cH:21][c:22]12\"},\"mapped_reaction_smiles\":\"O[C:8]([c:7]1[n:6]([CH2:5][C:3]([O:2][CH3:1])=[O:4])[c:22]2[c:15]([cH:14]1)[cH:16][c:17]([O:18][CH3:19])[cH:20][cH:21]2)=[O:9].[C:11](#[N:12])[SH:13].[NH3:10]>CC(C)=O.CN(C)C=O.ClCCl.O=S(Cl)Cl.[K+].O>[CH3:1][O:2][C:3](=[O:4])[CH2:5][n:6]1[c:7]([C:8](=[O:9])[NH:10][C:11]([NH2:12])=[S:13])[cH:14][c:15]2[cH:16][c:17]([O:18][CH3:19])[cH:20][cH:21][c:22]12\"}",
"reactionStep": {
"id": "sa_a9209f7b95fbd7776922ae5a",
"reactionHash": "cc47248101ca50a8307bae9c04f2e0c79bcaca9edae43dde6bfd334b52416ce5"
},
"children": [
{
"id": "11437",
"routeId": "sa_25424b423bd47fa23006332b",
"moleculeId": "sa_5e8c33055f7b774f0c775acb",
"parentId": "11436",
"isLeaf": true,
"molecule": {
"id": "sa_5e8c33055f7b774f0c775acb",
"inchikey": "AMHUHVDEYXRDTM-UHFFFAOYSA-N",
"smiles": "COC(=O)Cn1c(C(=O)O)cc2cc(OC)ccc21"
},
"smiles": "COC(=O)Cn1c(C(=O)O)cc2cc(OC)ccc21",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11438",
"routeId": "sa_25424b423bd47fa23006332b",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "11436",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11439",
"routeId": "sa_25424b423bd47fa23006332b",
"moleculeId": "sa_ae9d49f397e840b58f4b3741",
"parentId": "11436",
"isLeaf": true,
"molecule": {
"id": "sa_ae9d49f397e840b58f4b3741",
"inchikey": "ZMZDMBWJUHKJPS-UHFFFAOYSA-N",
"smiles": "N#CS"
},
"smiles": "N#CS",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "11440",
"routeId": "sa_25424b423bd47fa23006332b",
"moleculeId": "sa_11e6d97a0d37c78bf27993c3",
"parentId": "11435",
"isLeaf": false,
"molecule": {
"id": "sa_11e6d97a0d37c78bf27993c3",
"inchikey": "QROIWZBJPGVARU-UHFFFAOYSA-N",
"smiles": "COc1cc(C(=O)C(Br)CCC2CCCCC2)c(OC)cc1C"
},
"smiles": "COc1cc(C(=O)C(Br)CCC2CCCCC2)c(OC)cc1C",
"reactionStepId": "sa_6de2919fdfd3caeac876774c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040198793A1;0059;194533\",\"rsmi\":\"Br[Br:9].[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6](=[O:7])[CH2:8][CH2:10][CH2:11][CH:12]2[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]2)[c:18]([O:19][CH3:20])[cH:21][c:22]1[CH3:23]>ClCCl.O>[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6](=[O:7])[CH:8]([Br:9])[CH2:10][CH2:11][CH:12]2[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]2)[c:18]([O:19][CH3:20])[cH:21][c:22]1[CH3:23]\"},\"mapped_reaction_smiles\":\"Br[Br:9].[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6](=[O:7])[CH2:8][CH2:10][CH2:11][CH:12]2[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]2)[c:18]([O:19][CH3:20])[cH:21][c:22]1[CH3:23]>ClCCl.O>[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6](=[O:7])[CH:8]([Br:9])[CH2:10][CH2:11][CH:12]2[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]2)[c:18]([O:19][CH3:20])[cH:21][c:22]1[CH3:23]\"}",
"reactionStep": {
"id": "sa_6de2919fdfd3caeac876774c",
"reactionHash": "c6478b81efedb05bb354b32ee624812b2767a442f0c882a1326b421fb96dc7e7"
},
"children": [
{
"id": "11441",
"routeId": "sa_25424b423bd47fa23006332b",
"moleculeId": "sa_24211e89e565c162ea935f73",
"parentId": "11440",
"isLeaf": true,
"molecule": {
"id": "sa_24211e89e565c162ea935f73",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"smiles": "BrBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11442",
"routeId": "sa_25424b423bd47fa23006332b",
"moleculeId": "sa_b58922dd1f0feade1e842e10",
"parentId": "11440",
"isLeaf": true,
"molecule": {
"id": "sa_b58922dd1f0feade1e842e10",
"inchikey": "NKKOJJASTPDSGV-UHFFFAOYSA-N",
"smiles": "COc1cc(C(=O)CCCC2CCCCC2)c(OC)cc1C"
},
"smiles": "COc1cc(C(=O)CCCC2CCCCC2)c(OC)cc1C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}