Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)Nc1cccc(Sc2ccc(C)cc2Nc2ccnc3nc(C)ccc23)c1
InChiKey
JIMTVMDLSNXONE-UHFFFAOYSA-N
Route Content Hash
9461836671641191ca37087def0aff1808ea6d299d877df74129da74be214d7e
Route Signature
e44309b57833a3c06ef3eb7310b70a1d7fb480969f9fc61a975e1b66e3f1c61b
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc080f01rs5iddlkvfcf3q",
"signature": "e44309b57833a3c06ef3eb7310b70a1d7fb480969f9fc61a975e1b66e3f1c61b",
"contentHash": "9461836671641191ca37087def0aff1808ea6d299d877df74129da74be214d7e",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc080f01rr5iddaibdw3f7",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01154",
"moleculeId": "smhb2cg69lvg62sv3gmnr0ms",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "smhb2cg69lvg62sv3gmnr0ms",
"inchikey": "JIMTVMDLSNXONE-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cccc(Sc2ccc(C)cc2Nc2ccnc3nc(C)ccc23)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc080g01rt5iddusae3t6t",
"routeId": "cmisc080f01rs5iddlkvfcf3q",
"moleculeId": "smhb2cg69lvg62sv3gmnr0ms",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07763731B2;0533;999325\",\"rsmi\":\"Cl[c:12]1[cH:13][cH:14][n:15][c:16]2[n:17][c:18]([CH3:19])[cH:20][cH:21][c:22]12.[CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][c:7]([S:8][c:9]2[c:10]([NH2:11])[cH:23][c:24]([CH3:25])[cH:26][cH:27]2)[cH:28][cH:29][cH:30]1>>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][c:7]([S:8][c:9]2[c:10]([NH:11][c:12]3[cH:13][cH:14][n:15][c:16]4[n:17][c:18]([CH3:19])[cH:20][cH:21][c:22]34)[cH:23][c:24]([CH3:25])[cH:26][cH:27]2)[cH:28][cH:29][cH:30]1\"}",
"molecule": {
"id": "smhb2cg69lvg62sv3gmnr0ms",
"inchikey": "JIMTVMDLSNXONE-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cccc(Sc2ccc(C)cc2Nc2ccnc3nc(C)ccc23)c1"
},
"children": [
{
"id": "cmisc080g01ru5iddhxqkvya4",
"routeId": "cmisc080f01rs5iddlkvfcf3q",
"moleculeId": "rhsvkhco55z83w4vqdsecxfo",
"parentId": "cmisc080g01rt5iddusae3t6t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07763731B2;0532;999324\",\"rsmi\":\"O=[N+:11]([O-])[c:10]1[c:9]([S:8][c:7]2[cH:6][c:5]([NH:4][C:2]([CH3:1])=[O:3])[cH:19][cH:18][cH:17]2)[cH:16][cH:15][c:13]([CH3:14])[cH:12]1>Cl[Sn]Cl>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][c:7]([S:8][c:9]2[c:10]([NH2:11])[cH:12][c:13]([CH3:14])[cH:15][cH:16]2)[cH:17][cH:18][cH:19]1\"}",
"molecule": {
"id": "rhsvkhco55z83w4vqdsecxfo",
"inchikey": "JVIMFUHNGNYOBK-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cccc(Sc2ccc(C)cc2N)c1"
},
"children": [
{
"id": "cmisc080g01rw5iddqup1wxbq",
"routeId": "cmisc080f01rs5iddlkvfcf3q",
"moleculeId": "r8d2y8ceiqf03aju54mp15qe",
"parentId": "cmisc080g01ru5iddhxqkvya4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07763731B2;0531;999323\",\"rsmi\":\"Cl[C:2]([CH3:1])=[O:3].[NH2:4][c:5]1[cH:6][c:7]([S:8][c:9]2[c:10]([N+:11](=[O:12])[O-:13])[cH:14][c:15]([CH3:16])[cH:17][cH:18]2)[cH:19][cH:20][cH:21]1>ClCCl>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][c:7]([S:8][c:9]2[c:10]([N+:11](=[O:12])[O-:13])[cH:14][c:15]([CH3:16])[cH:17][cH:18]2)[cH:19][cH:20][cH:21]1\"}",
"molecule": {
"id": "r8d2y8ceiqf03aju54mp15qe",
"inchikey": "WJXJHILRHKERNB-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cccc(Sc2ccc(C)cc2[N+](=O)[O-])c1"
},
"children": [
{
"id": "cmisc080h01rz5iddtrnwphm5",
"routeId": "cmisc080f01rs5iddlkvfcf3q",
"moleculeId": "eusmw5nvkgj6xw4iukfwwzxn",
"parentId": "cmisc080g01rw5iddqup1wxbq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eusmw5nvkgj6xw4iukfwwzxn",
"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"children": []
},
{
"id": "cmisc080h01s05iddg3uoe7s6",
"routeId": "cmisc080f01rs5iddlkvfcf3q",
"moleculeId": "ny5kidzl2v4ae0dc40y9xvhe",
"parentId": "cmisc080g01rw5iddqup1wxbq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07763731B2;0530;999322\",\"rsmi\":\"O=S(=O)(O[c:8]1[c:4]([N+:5](=[O:6])[O-:7])[cH:3][c:2]([CH3:1])[cH:18][cH:17]1)C(F)(F)F.[SH:9][c:10]1[cH:11][cH:12][cH:13][c:14]([NH2:15])[cH:16]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[cH:3][c:4]([N+:5](=[O:6])[O-:7])[c:8]([S:9][c:10]2[cH:11][cH:12][cH:13][c:14]([NH2:15])[cH:16]2)[cH:17][cH:18]1\"}",
"molecule": {
"id": "ny5kidzl2v4ae0dc40y9xvhe",
"inchikey": "WMJDLOJUDAATIC-UHFFFAOYSA-N",
"smiles": "Cc1ccc(Sc2cccc(N)c2)c([N+](=O)[O-])c1"
},
"children": [
{
"id": "cmisc080h01s15iddvosud65g",
"routeId": "cmisc080f01rs5iddlkvfcf3q",
"moleculeId": "vvu8unp28h90wq6uxwrph8vm",
"parentId": "cmisc080h01s05iddg3uoe7s6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vvu8unp28h90wq6uxwrph8vm",
"inchikey": "PJUPDNUBFUXJEN-UHFFFAOYSA-N",
"smiles": "Cc1ccc(OS(=O)(=O)C(F)(F)F)c([N+](=O)[O-])c1"
},
"children": []
},
{
"id": "cmisc080h01s25iddirwo6r1y",
"routeId": "cmisc080f01rs5iddlkvfcf3q",
"moleculeId": "bv4zf0p2nr99ps9xf6rubvar",
"parentId": "cmisc080h01s05iddg3uoe7s6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bv4zf0p2nr99ps9xf6rubvar",
"inchikey": "KFFUEVDMVNIOHA-UHFFFAOYSA-N",
"smiles": "Nc1cccc(S)c1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc080g01rv5iddm7vau77u",
"routeId": "cmisc080f01rs5iddlkvfcf3q",
"moleculeId": "wlj3l8ssv01vljghwzjdsrpw",
"parentId": "cmisc080g01rt5iddusae3t6t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07763731B2;0369;999217\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:9].O[c:8]1[cH:7][cH:6][n:5][c:4]2[n:3][c:2]([CH3:1])[cH:12][cH:11][c:10]21>>[CH3:1][c:2]1[n:3][c:4]2[n:5][cH:6][cH:7][c:8]([Cl:9])[c:10]2[cH:11][cH:12]1\"}",
"molecule": {
"id": "wlj3l8ssv01vljghwzjdsrpw",
"inchikey": "GLDRQEIMGVCUET-UHFFFAOYSA-N",
"smiles": "Cc1ccc2c(Cl)ccnc2n1"
},
"children": [
{
"id": "cmisc080h01rx5iddlhblv9to",
"routeId": "cmisc080f01rs5iddlkvfcf3q",
"moleculeId": "cv4g05if4dqmf18bcgerea73",
"parentId": "cmisc080g01rv5iddm7vau77u",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cv4g05if4dqmf18bcgerea73",
"inchikey": "JVJJTRYGAHJGAZ-UHFFFAOYSA-N",
"smiles": "Cc1ccc2c(O)ccnc2n1"
},
"children": []
},
{
"id": "cmisc080h01ry5idd79vdoztf",
"routeId": "cmisc080f01rs5iddlkvfcf3q",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc080g01rv5iddm7vau77u",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
}
]
}
}