Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C1N(c2ccc(OC(F)(F)F)cc2)CCC12CCN(S(=O)(=O)c1cccnc1)CC2
InChiKey
MWXVMJGOINNDDW-UHFFFAOYSA-N
Route Content Hash
923382dad769daeeeec95961113bd94ed8c54b71ce1b028054eef6c742af1a71
Route Signature
91b3316d242c53f683047ef1130722a748150eb6d59f1297f18cf76e0def317a
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc008f026o19ddjz4t7kpe",
"signature": "91b3316d242c53f683047ef1130722a748150eb6d59f1297f18cf76e0def317a",
"contentHash": "923382dad769daeeeec95961113bd94ed8c54b71ce1b028054eef6c742af1a71",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc008f026n19ddvnhkp5cg",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-05099",
"moleculeId": "o9bwtjcmtbcbn1ptj1l59r6w",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "o9bwtjcmtbcbn1ptj1l59r6w",
"inchikey": "MWXVMJGOINNDDW-UHFFFAOYSA-N",
"smiles": "O=C1N(c2ccc(OC(F)(F)F)cc2)CCC12CCN(S(=O)(=O)c1cccnc1)CC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc008g026p19ddfwuvcu92",
"routeId": "cmisc008f026o19ddjz4t7kpe",
"moleculeId": "o9bwtjcmtbcbn1ptj1l59r6w",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08329904B2;1034;1261460\",\"rsmi\":\"Cl[S:21](=[O:22])(=[O:23])[c:24]1[cH:25][cH:26][cH:27][n:28][cH:29]1.[O:1]=[C:2]1[N:3]([c:4]2[cH:5][cH:6][c:7]([O:8][C:9]([F:10])([F:11])[F:12])[cH:13][cH:14]2)[CH2:15][CH2:16][C:17]12[CH2:18][CH2:19][NH:20][CH2:30][CH2:31]2>CC(=O)O.Cl>[O:1]=[C:2]1[N:3]([c:4]2[cH:5][cH:6][c:7]([O:8][C:9]([F:10])([F:11])[F:12])[cH:13][cH:14]2)[CH2:15][CH2:16][C:17]12[CH2:18][CH2:19][N:20]([S:21](=[O:22])(=[O:23])[c:24]1[cH:25][cH:26][cH:27][n:28][cH:29]1)[CH2:30][CH2:31]2\"}",
"molecule": {
"id": "o9bwtjcmtbcbn1ptj1l59r6w",
"inchikey": "MWXVMJGOINNDDW-UHFFFAOYSA-N",
"smiles": "O=C1N(c2ccc(OC(F)(F)F)cc2)CCC12CCN(S(=O)(=O)c1cccnc1)CC2"
},
"children": [
{
"id": "cmisc008g026q19dd4ssok07t",
"routeId": "cmisc008f026o19ddjz4t7kpe",
"moleculeId": "vtykvy8ou3qpcejmng320sy0",
"parentId": "cmisc008g026p19ddfwuvcu92",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08329904B2;1018;1261452\",\"rsmi\":\"c1ccc(C[N:20]2[CH2:19][CH2:18][C:17]3([C:2](=[O:1])[N:3]([c:4]4[cH:5][cH:6][c:7]([O:8][C:9]([F:10])([F:11])[F:12])[cH:13][cH:14]4)[CH2:15][CH2:16]3)[CH2:22][CH2:21]2)cc1>CC(=O)O.CO.O.O.[Pd+2]>[O:1]=[C:2]1[N:3]([c:4]2[cH:5][cH:6][c:7]([O:8][C:9]([F:10])([F:11])[F:12])[cH:13][cH:14]2)[CH2:15][CH2:16][C:17]12[CH2:18][CH2:19][NH:20][CH2:21][CH2:22]2\"}",
"molecule": {
"id": "vtykvy8ou3qpcejmng320sy0",
"inchikey": "FRJFQVAADRNWND-UHFFFAOYSA-N",
"smiles": "O=C1N(c2ccc(OC(F)(F)F)cc2)CCC12CCNCC2"
},
"children": [
{
"id": "cmisc008g026s19dddtfxyeb5",
"routeId": "cmisc008f026o19ddjz4t7kpe",
"moleculeId": "cs23l89505xlp9d2b7sa6yft",
"parentId": "cmisc008g026q19dd4ssok07t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08329904B2;1017;1261451\",\"rsmi\":\"CCO[C:2](=[O:1])[C:17]1([CH2:16][CH2:15]OC)[CH2:18][CH2:19][N:20]([CH2:21][c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[CH2:28][CH2:29]1.[NH2:3][c:4]1[cH:5][cH:6][c:7]([O:8][C:9]([F:10])([F:11])[F:12])[cH:13][cH:14]1>C[Al+]C.Cc1ccccc1.Cl>[O:1]=[C:2]1[N:3]([c:4]2[cH:5][cH:6][c:7]([O:8][C:9]([F:10])([F:11])[F:12])[cH:13][cH:14]2)[CH2:15][CH2:16][C:17]12[CH2:18][CH2:19][N:20]([CH2:21][c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1)[CH2:28][CH2:29]2\"}",
"molecule": {
"id": "cs23l89505xlp9d2b7sa6yft",
"inchikey": "RUWYMWZXKVQOBZ-UHFFFAOYSA-N",
"smiles": "O=C1N(c2ccc(OC(F)(F)F)cc2)CCC12CCN(Cc1ccccc1)CC2"
},
"children": [
{
"id": "cmisc008g026t19ddddbxibit",
"routeId": "cmisc008f026o19ddjz4t7kpe",
"moleculeId": "ac092rpsa68b7t6qy2avxipv",
"parentId": "cmisc008g026s19dddtfxyeb5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08329904B2;1016;1261450\",\"rsmi\":\"Br[CH2:7][CH2:8][O:9][CH3:10].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:11][CH2:12][N:13]([CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1>C1CCOC1.CC(C)NC(C)C.CCCCCC.CCOC(C)=O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1([CH2:7][CH2:8][O:9][CH3:10])[CH2:11][CH2:12][N:13]([CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1\"}",
"molecule": {
"id": "ac092rpsa68b7t6qy2avxipv",
"inchikey": "MJNSQBGZEVRNQO-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1(CCOC)CCN(Cc2ccccc2)CC1"
},
"children": [
{
"id": "cmisc008h026v19ddf3dkwdap",
"routeId": "cmisc008f026o19ddjz4t7kpe",
"moleculeId": "fx8najuey2e6576cgbhthox3",
"parentId": "cmisc008g026t19ddddbxibit",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fx8najuey2e6576cgbhthox3",
"inchikey": "ASQCOPJFYLJCGD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCN(Cc2ccccc2)CC1"
},
"children": []
},
{
"id": "cmisc008h026w19ddfudgkima",
"routeId": "cmisc008f026o19ddjz4t7kpe",
"moleculeId": "xsrr5exl070v1jivarv0kiv2",
"parentId": "cmisc008g026t19ddddbxibit",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xsrr5exl070v1jivarv0kiv2",
"inchikey": "YZUPZGFPHUVJKC-UHFFFAOYSA-N",
"smiles": "COCCBr"
},
"children": []
}
]
},
{
"id": "cmisc008h026u19ddaf8evsae",
"routeId": "cmisc008f026o19ddjz4t7kpe",
"moleculeId": "ys378rbovi6ex8bi4z6pq0p0",
"parentId": "cmisc008g026s19dddtfxyeb5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ys378rbovi6ex8bi4z6pq0p0",
"inchikey": "XUJFOSLZQITUOI-UHFFFAOYSA-N",
"smiles": "Nc1ccc(OC(F)(F)F)cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc008g026r19ddujwte7vr",
"routeId": "cmisc008f026o19ddjz4t7kpe",
"moleculeId": "bvj0917t4ombm782cvkk4acx",
"parentId": "cmisc008g026p19ddfwuvcu92",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bvj0917t4ombm782cvkk4acx",
"inchikey": "CDRNYKLYADJTMN-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1cccnc1"
},
"children": []
}
]
}
}