Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(Nc2cc(C(F)(F)F)ncn2)nc(-c2cncs2)c1
InChiKey
RBAIEXLSUWQWTA-UHFFFAOYSA-N
Route Content Hash
36dcb1ff3cf0550a70b116335006dc201dc2fcbaeb8bb0e3cdad937715d4e047
Route Signature
6a90e5f5f60bdcf43803763782aa075287aff591d9f73f5679e03a4618cf5fcc
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwor002rzfddhsovb0g1",
"signature": "6a90e5f5f60bdcf43803763782aa075287aff591d9f73f5679e03a4618cf5fcc",
"contentHash": "36dcb1ff3cf0550a70b116335006dc201dc2fcbaeb8bb0e3cdad937715d4e047",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisbzwor002qzfddu6j0bm2r",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-09058",
"moleculeId": "f0egn77iae1sqp0zu2fjev2c",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "f0egn77iae1sqp0zu2fjev2c",
"inchikey": "RBAIEXLSUWQWTA-UHFFFAOYSA-N",
"smiles": "Cc1cc(Nc2cc(C(F)(F)F)ncn2)nc(-c2cncs2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwot002szfddxrf05753",
"routeId": "cmisbzwor002rzfddhsovb0g1",
"moleculeId": "f0egn77iae1sqp0zu2fjev2c",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160060255A1;0457;1846745\",\"rsmi\":\"Br[c:4]1[cH:3][c:2]([CH3:1])[cH:23][c:17](-[c:18]2[cH:19][n:20][cH:21][s:22]2)[n:16]1.[NH2:5][c:6]1[n:7][cH:8][n:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15]1>C1COCCO1.CC(=O)O.CC(=O)O.CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.CCOC(C)=O.O.O=C(O)O.O=C(O)O.[Cs+].[Cs+].[Na+].[Pd+2]>[CH3:1][c:2]1[cH:3][c:4]([NH:5][c:6]2[n:7][cH:8][n:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15]2)[n:16][c:17](-[c:18]2[cH:19][n:20][cH:21][s:22]2)[cH:23]1\"}",
"molecule": {
"id": "f0egn77iae1sqp0zu2fjev2c",
"inchikey": "RBAIEXLSUWQWTA-UHFFFAOYSA-N",
"smiles": "Cc1cc(Nc2cc(C(F)(F)F)ncn2)nc(-c2cncs2)c1"
},
"children": [
{
"id": "cmisbzwou002tzfddh1nhsgco",
"routeId": "cmisbzwor002rzfddhsovb0g1",
"moleculeId": "lj1owy6xh35btuzajsf29o39",
"parentId": "cmisbzwot002szfddxrf05753",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160060255A1;0455;1846744\",\"rsmi\":\"Br[c:7]1[n:6][c:4]([Br:5])[cH:3][c:2]([CH3:1])[cH:13]1.[cH:8]1[cH:9][n:10][cH:11][s:12]1>CC(=O)N(C)C.CC(C)(C)C(=O)O.CCOC(C)=O.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][c:2]1[cH:3][c:4]([Br:5])[n:6][c:7](-[c:8]2[cH:9][n:10][cH:11][s:12]2)[cH:13]1\"}",
"molecule": {
"id": "lj1owy6xh35btuzajsf29o39",
"inchikey": "PYXAEAJXNSSBIH-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)nc(-c2cncs2)c1"
},
"children": [
{
"id": "cmisbzwou002vzfdd381k4938",
"routeId": "cmisbzwor002rzfddhsovb0g1",
"moleculeId": "mfo17zx1h4dps36o2l0ffw7i",
"parentId": "cmisbzwou002tzfddh1nhsgco",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mfo17zx1h4dps36o2l0ffw7i",
"inchikey": "OHBIPNNTWKNAGC-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)nc(Br)c1"
},
"children": []
},
{
"id": "cmisbzwou002wzfdd0q2k0xbt",
"routeId": "cmisbzwor002rzfddhsovb0g1",
"moleculeId": "ja5mq3nwbqwnkig029d6snaj",
"parentId": "cmisbzwou002tzfddh1nhsgco",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ja5mq3nwbqwnkig029d6snaj",
"inchikey": "FZWLAAWBMGSTSO-UHFFFAOYSA-N",
"smiles": "c1cscn1"
},
"children": []
}
]
},
{
"id": "cmisbzwou002uzfdd13wh28rn",
"routeId": "cmisbzwor002rzfddhsovb0g1",
"moleculeId": "cklumwnu5ugsnmqdfjjp4g3u",
"parentId": "cmisbzwot002szfddxrf05753",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160060255A1;0454;1846743\",\"rsmi\":\"Cl[c:2]1[n:3][cH:4][n:5][c:6]([C:7]([F:8])([F:9])[F:10])[cH:11]1.[NH3:1]>CO>[NH2:1][c:2]1[n:3][cH:4][n:5][c:6]([C:7]([F:8])([F:9])[F:10])[cH:11]1\"}",
"molecule": {
"id": "cklumwnu5ugsnmqdfjjp4g3u",
"inchikey": "FIAIKJQZLXLGCR-UHFFFAOYSA-N",
"smiles": "N=c1cc(C(F)(F)F)nc[nH]1"
},
"children": [
{
"id": "cmisbzwou002xzfddlcem20m8",
"routeId": "cmisbzwor002rzfddhsovb0g1",
"moleculeId": "nib5tulcmbc6pq94w5bqvo2e",
"parentId": "cmisbzwou002uzfdd13wh28rn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nib5tulcmbc6pq94w5bqvo2e",
"inchikey": "TYSPDLZOMUDHQZ-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1cc(Cl)ncn1"
},
"children": []
},
{
"id": "cmisbzwou002yzfddv44kqb6a",
"routeId": "cmisbzwor002rzfddhsovb0g1",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbzwou002uzfdd13wh28rn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
}
]
}
]
}
}