Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nc(-n2cc(OCc3ccccc3)ccc2=O)sc1C(=O)NCc1ccccc1
InChiKey
CAVPBDQBOWQSHI-UHFFFAOYSA-N
Route Signature
ef1784117411f964301eebdffef8390225b1547abbc8c6510ba9e9bc9e576ba0
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_81d7a58c8fffe5f4294a9f28",
"signature": "ef1784117411f964301eebdffef8390225b1547abbc8c6510ba9e9bc9e576ba0",
"contentHash": "dfb300baad26bbffcc2d6db59a60447bd3ed46fe2faf44e88f5a0c038917e375",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_a93d7a7297a5d9da34f4a55f",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-07500",
"moleculeId": "sa_c46c21b16de0bc7d20de85f1",
"smiles": "Cc1nc(-n2cc(OCc3ccccc3)ccc2=O)sc1C(=O)NCc1ccccc1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_c46c21b16de0bc7d20de85f1",
"inchikey": "CAVPBDQBOWQSHI-UHFFFAOYSA-N",
"smiles": "Cc1nc(-n2cc(OCc3ccccc3)ccc2=O)sc1C(=O)NCc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "2999",
"routeId": "sa_81d7a58c8fffe5f4294a9f28",
"moleculeId": "sa_c46c21b16de0bc7d20de85f1",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_c46c21b16de0bc7d20de85f1",
"inchikey": "CAVPBDQBOWQSHI-UHFFFAOYSA-N",
"smiles": "Cc1nc(-n2cc(OCc3ccccc3)ccc2=O)sc1C(=O)NCc1ccccc1"
},
"smiles": "Cc1nc(-n2cc(OCc3ccccc3)ccc2=O)sc1C(=O)NCc1ccccc1",
"reactionStepId": "sa_ff38bf5398a7beb4bd422a99",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08501746B2;0366;1349326\",\"rsmi\":\"Br[c:15]1[s:14][c:3]([C:4](=[O:5])[NH:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:2]([CH3:1])[n:31]1.[nH:16]1[cH:17][c:18]([O:19][CH2:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[cH:27][cH:28][c:29]1=[O:30]>>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[s:14][c:15](-[n:16]2[cH:17][c:18]([O:19][CH2:20][c:21]3[cH:22][cH:23][cH:24][cH:25][cH:26]3)[cH:27][cH:28][c:29]2=[O:30])[n:31]1\"},\"mapped_reaction_smiles\":\"Br[c:15]1[s:14][c:3]([C:4](=[O:5])[NH:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:2]([CH3:1])[n:31]1.[nH:16]1[cH:17][c:18]([O:19][CH2:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[cH:27][cH:28][c:29]1=[O:30]>>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[s:14][c:15](-[n:16]2[cH:17][c:18]([O:19][CH2:20][c:21]3[cH:22][cH:23][cH:24][cH:25][cH:26]3)[cH:27][cH:28][c:29]2=[O:30])[n:31]1\"}",
"reactionStep": {
"id": "sa_ff38bf5398a7beb4bd422a99",
"reactionHash": "42442c112cee88463bf0550e0a38e327d29780a88cd44fa82f9f8dbad17f9d29"
},
"children": [
{
"id": "3000",
"routeId": "sa_81d7a58c8fffe5f4294a9f28",
"moleculeId": "sa_183ee8091fdd9158ffdf1f5f",
"parentId": "2999",
"isLeaf": false,
"molecule": {
"id": "sa_183ee8091fdd9158ffdf1f5f",
"inchikey": "IQTQSDXJUJUFNT-UHFFFAOYSA-N",
"smiles": "Cc1nc(Br)sc1C(=O)NCc1ccccc1"
},
"smiles": "Cc1nc(Br)sc1C(=O)NCc1ccccc1",
"reactionStepId": "sa_4cb213297f60a9250a84b358",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08501746B2;0277;1349273\",\"rsmi\":\"O[C:4]([c:3]1[c:2]([CH3:1])[n:17][c:15]([Br:16])[s:14]1)=[O:5].[NH2:6][CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1>C1CCOC1.CCN(C(C)C)C(C)C.CCN=C=N.Cl.On1nnc2ccccc21>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[s:14][c:15]([Br:16])[n:17]1\"},\"mapped_reaction_smiles\":\"O[C:4]([c:3]1[c:2]([CH3:1])[n:17][c:15]([Br:16])[s:14]1)=[O:5].[NH2:6][CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1>C1CCOC1.CCN(C(C)C)C(C)C.CCN=C=N.Cl.On1nnc2ccccc21>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[s:14][c:15]([Br:16])[n:17]1\"}",
"reactionStep": {
"id": "sa_4cb213297f60a9250a84b358",
"reactionHash": "83dc755388d5736c43ad464501eaa5fd2c23fd80d493bb19718703e3a2d293ad"
},
"children": [
{
"id": "3001",
"routeId": "sa_81d7a58c8fffe5f4294a9f28",
"moleculeId": "sa_f2a26de9240b6f4aaf579853",
"parentId": "3000",
"isLeaf": true,
"molecule": {
"id": "sa_f2a26de9240b6f4aaf579853",
"inchikey": "HMSQZHBSTZZNGI-UHFFFAOYSA-N",
"smiles": "Cc1nc(Br)sc1C(=O)O"
},
"smiles": "Cc1nc(Br)sc1C(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3002",
"routeId": "sa_81d7a58c8fffe5f4294a9f28",
"moleculeId": "sa_6b16c9b5e9c18df10e07c892",
"parentId": "3000",
"isLeaf": true,
"molecule": {
"id": "sa_6b16c9b5e9c18df10e07c892",
"inchikey": "WGQKYBSKWIADBV-UHFFFAOYSA-N",
"smiles": "NCc1ccccc1"
},
"smiles": "NCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "3003",
"routeId": "sa_81d7a58c8fffe5f4294a9f28",
"moleculeId": "sa_117890784a651ab125f56f7c",
"parentId": "2999",
"isLeaf": false,
"molecule": {
"id": "sa_117890784a651ab125f56f7c",
"inchikey": "QCBADFLUBNKHNW-UHFFFAOYSA-N",
"smiles": "O=c1ccc(OCc2ccccc2)c[nH]1"
},
"smiles": "O=c1ccc(OCc2ccccc2)c[nH]1",
"reactionStepId": "sa_dfb8cb91db6e05c4942d2d80",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08501746B2;0279;1349275\",\"rsmi\":\"Br[CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1.[O:1]=[c:2]1[cH:3][cH:4][c:5]([OH:6])[cH:14][nH:15]1>CO.[K+].O>[O:1]=[c:2]1[cH:3][cH:4][c:5]([O:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[cH:14][nH:15]1\"},\"mapped_reaction_smiles\":\"Br[CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1.[O:1]=[c:2]1[cH:3][cH:4][c:5]([OH:6])[cH:14][nH:15]1>CO.[K+].O>[O:1]=[c:2]1[cH:3][cH:4][c:5]([O:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[cH:14][nH:15]1\"}",
"reactionStep": {
"id": "sa_dfb8cb91db6e05c4942d2d80",
"reactionHash": "1038ed820bff470820e870543f90a75f663f5d545a59d6b78c1f55c3f41dae9b"
},
"children": [
{
"id": "3004",
"routeId": "sa_81d7a58c8fffe5f4294a9f28",
"moleculeId": "sa_4ff2e4de9d80150de333c065",
"parentId": "3003",
"isLeaf": true,
"molecule": {
"id": "sa_4ff2e4de9d80150de333c065",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"smiles": "BrCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3005",
"routeId": "sa_81d7a58c8fffe5f4294a9f28",
"moleculeId": "sa_8856601ff92c1483e825e48d",
"parentId": "3003",
"isLeaf": true,
"molecule": {
"id": "sa_8856601ff92c1483e825e48d",
"inchikey": "CHGPEDOMXOLANF-UHFFFAOYSA-N",
"smiles": "Oc1ccc(O)nc1"
},
"smiles": "O=c1ccc(O)c[nH]1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}