Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)COCc1cccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChiKey
MREZUVGZDKPJEJ-UHFFFAOYSA-N
Route Content Hash
fe376622f2a9f67de918c78b05852127e164a491405a739f4dba7930efb08a35
Route Signature
bfcea7d7f052e4dfae48c27a8e387c34cdc10f61a346c7cc73771ae93074efe0
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": "cmisc005l01ux19ddpjokq1lt",
"signature": "bfcea7d7f052e4dfae48c27a8e387c34cdc10f61a346c7cc73771ae93074efe0",
"contentHash": "fe376622f2a9f67de918c78b05852127e164a491405a739f4dba7930efb08a35",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc005l01uw19ddyzwxfrvj",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-02419",
"moleculeId": "e24m8jq6e2w2yvliob4f4qsr",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "e24m8jq6e2w2yvliob4f4qsr",
"inchikey": "MREZUVGZDKPJEJ-UHFFFAOYSA-N",
"smiles": "O=C(O)COCc1cccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc005l01uy19ddppv9bx18",
"routeId": "cmisc005l01ux19ddpjokq1lt",
"moleculeId": "e24m8jq6e2w2yvliob4f4qsr",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050234046A1;0953;291025\",\"rsmi\":\"C[O:3][C:2](=[O:1])[CH2:4][O:5][CH2:6][c:7]1[cH:8][c:9]([S:10](=[O:11])(=[O:12])[N:13]2[CH2:14][CH2:15][N:16]([c:17]3[cH:18][cH:19][c:20]([C:21]([F:22])([F:23])[F:24])[cH:25][cH:26]3)[CH2:27][CH2:28]2)[cH:29][cH:30][cH:31]1>C1CCOC1.CO.[Li+].O>[O:1]=[C:2]([OH:3])[CH2:4][O:5][CH2:6][c:7]1[cH:8][c:9]([S:10](=[O:11])(=[O:12])[N:13]2[CH2:14][CH2:15][N:16]([c:17]3[cH:18][cH:19][c:20]([C:21]([F:22])([F:23])[F:24])[cH:25][cH:26]3)[CH2:27][CH2:28]2)[cH:29][cH:30][cH:31]1\"}",
"molecule": {
"id": "e24m8jq6e2w2yvliob4f4qsr",
"inchikey": "MREZUVGZDKPJEJ-UHFFFAOYSA-N",
"smiles": "O=C(O)COCc1cccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1"
},
"children": [
{
"id": "cmisc005m01uz19ddo6ag8x2a",
"routeId": "cmisc005l01ux19ddpjokq1lt",
"moleculeId": "zqip8i6bzdfprbu65rtby6sq",
"parentId": "cmisc005l01uy19ddppv9bx18",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050234046A1;0951;291024\",\"rsmi\":\"Br[CH2:7][c:8]1[cH:9][c:10]([S:11](=[O:12])(=[O:13])[N:14]2[CH2:15][CH2:16][N:17]([c:18]3[cH:19][cH:20][c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27]3)[CH2:28][CH2:29]2)[cH:30][cH:31][cH:32]1.[CH3:1][O:2][C:3](=[O:4])[CH2:5][OH:6]>C1CCOC1.CCOC(C)=O.[HH].[Na+]>[CH3:1][O:2][C:3](=[O:4])[CH2:5][O:6][CH2:7][c:8]1[cH:9][c:10]([S:11](=[O:12])(=[O:13])[N:14]2[CH2:15][CH2:16][N:17]([c:18]3[cH:19][cH:20][c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27]3)[CH2:28][CH2:29]2)[cH:30][cH:31][cH:32]1\"}",
"molecule": {
"id": "zqip8i6bzdfprbu65rtby6sq",
"inchikey": "RWAVXUKGIZFKGM-UHFFFAOYSA-N",
"smiles": "COC(=O)COCc1cccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1"
},
"children": [
{
"id": "cmisc005m01v019ddk8hx3h7w",
"routeId": "cmisc005l01ux19ddpjokq1lt",
"moleculeId": "j7at3zblqb8gady0ywqy6fvv",
"parentId": "cmisc005m01uz19ddo6ag8x2a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "j7at3zblqb8gady0ywqy6fvv",
"inchikey": "GSJFXBNYJCXDGI-UHFFFAOYSA-N",
"smiles": "COC(=O)CO"
},
"children": []
},
{
"id": "cmisc005m01v119ddx92fezet",
"routeId": "cmisc005l01ux19ddpjokq1lt",
"moleculeId": "zn7hiqsru109t5n07k6ykj5h",
"parentId": "cmisc005m01uz19ddo6ag8x2a",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050234046A1;0944;291021\",\"rsmi\":\"Cl[S:2](=[O:1])(=[O:3])[c:4]1[cH:5][c:6]([CH2:7][Br:8])[cH:9][cH:10][cH:11]1.[NH:12]1[CH2:13][CH2:14][N:15]([c:16]2[cH:17][cH:18][c:19]([C:20]([F:21])([F:22])[F:23])[cH:24][cH:25]2)[CH2:26][CH2:27]1>C1CCOC1.CCN(CC)CC.CCOC(C)=O>[O:1]=[S:2](=[O:3])([c:4]1[cH:5][c:6]([CH2:7][Br:8])[cH:9][cH:10][cH:11]1)[N:12]1[CH2:13][CH2:14][N:15]([c:16]2[cH:17][cH:18][c:19]([C:20]([F:21])([F:22])[F:23])[cH:24][cH:25]2)[CH2:26][CH2:27]1\"}",
"molecule": {
"id": "zn7hiqsru109t5n07k6ykj5h",
"inchikey": "GLGKMLLGRFQWNC-UHFFFAOYSA-N",
"smiles": "O=S(=O)(c1cccc(CBr)c1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1"
},
"children": [
{
"id": "cmisc005m01v219ddamihsik0",
"routeId": "cmisc005l01ux19ddpjokq1lt",
"moleculeId": "nf8sdaa91z8pr1d0ps078v98",
"parentId": "cmisc005m01v119ddx92fezet",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nf8sdaa91z8pr1d0ps078v98",
"inchikey": "IBQMAPSJLHRQPE-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1ccc(N2CCNCC2)cc1"
},
"children": []
},
{
"id": "cmisc005m01v319dda0lvhbay",
"routeId": "cmisc005l01ux19ddpjokq1lt",
"moleculeId": "e0rnqlhih9ka1si0eiqy9ncn",
"parentId": "cmisc005m01v119ddx92fezet",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050234046A1;0942;291020\",\"rsmi\":\"O=C1CCC(=O)N1[Br:9].[O:1]=[S:2](=[O:3])([Cl:4])[c:5]1[cH:6][c:7]([CH3:8])[cH:10][cH:11][cH:12]1>CC(C)(C#N)N=NC(C)(C)C#N.CCOC(C)=O.c1ccccc1>[O:1]=[S:2](=[O:3])([Cl:4])[c:5]1[cH:6][c:7]([CH2:8][Br:9])[cH:10][cH:11][cH:12]1\"}",
"molecule": {
"id": "e0rnqlhih9ka1si0eiqy9ncn",
"inchikey": "OAYDKDHGBRDMFR-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1cccc(CBr)c1"
},
"children": [
{
"id": "cmisc005m01v419ddk6btepdo",
"routeId": "cmisc005l01ux19ddpjokq1lt",
"moleculeId": "ike5uk390lyr0ackpt11uiar",
"parentId": "cmisc005m01v319dda0lvhbay",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ike5uk390lyr0ackpt11uiar",
"inchikey": "KFPMLWUKHQMEBU-UHFFFAOYSA-N",
"smiles": "Cc1cccc(S(=O)(=O)Cl)c1"
},
"children": []
},
{
"id": "cmisc005m01v519dd9tzfpsew",
"routeId": "cmisc005l01ux19ddpjokq1lt",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc005m01v319dda0lvhbay",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
}
]
}
]
}
]
}
}