Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNCCC(=O)N1CCOc2ccc(S(=O)(=O)c3ccccc3)cc21
InChiKey
CLHDMQDYHSRMDI-UHFFFAOYSA-N
Route Content Hash
5b9dd210ecf3c0feded3bde21e33ed6d0641be1d48b3f128ff39a1750bbfbc6e
Route Signature
2736bc27e289269f835fc4ea0a8b448ee7c4eeccfd18bed959bc2e194fea6749
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ayq043j7qddxuvex52j",
"signature": "2736bc27e289269f835fc4ea0a8b448ee7c4eeccfd18bed959bc2e194fea6749",
"contentHash": "5b9dd210ecf3c0feded3bde21e33ed6d0641be1d48b3f128ff39a1750bbfbc6e",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0ayq043i7qddr1697o8j",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00198",
"moleculeId": "vz7it2kcg1z035q4obsnxg1s",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "vz7it2kcg1z035q4obsnxg1s",
"inchikey": "CLHDMQDYHSRMDI-UHFFFAOYSA-N",
"smiles": "CNCCC(=O)N1CCOc2ccc(S(=O)(=O)c3ccccc3)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ayr043k7qddlbva2txr",
"routeId": "cmisc0ayq043j7qddxuvex52j",
"moleculeId": "vz7it2kcg1z035q4obsnxg1s",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060106012A1;0236;349337\",\"rsmi\":\"Cl[CH2:3][CH2:4][C:5](=[O:6])[N:7]1[CH2:8][CH2:9][O:10][c:11]2[c:12]1[cH:13][c:14]([S:15](=[O:16])(=[O:17])[c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1)[cH:24][cH:25]2.[CH3:1][NH2:2]>>[CH3:1][NH:2][CH2:3][CH2:4][C:5](=[O:6])[N:7]1[CH2:8][CH2:9][O:10][c:11]2[c:12]1[cH:13][c:14]([S:15](=[O:16])(=[O:17])[c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1)[cH:24][cH:25]2\"}",
"molecule": {
"id": "vz7it2kcg1z035q4obsnxg1s",
"inchikey": "CLHDMQDYHSRMDI-UHFFFAOYSA-N",
"smiles": "CNCCC(=O)N1CCOc2ccc(S(=O)(=O)c3ccccc3)cc21"
},
"children": [
{
"id": "cmisc0ayr043l7qddt474rwrb",
"routeId": "cmisc0ayq043j7qddxuvex52j",
"moleculeId": "iw8ufzc5gejsbk91qcweo557",
"parentId": "cmisc0ayr043k7qddlbva2txr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iw8ufzc5gejsbk91qcweo557",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"children": []
},
{
"id": "cmisc0ayr043m7qdde1chq852",
"routeId": "cmisc0ayq043j7qddxuvex52j",
"moleculeId": "uwz5n4obgncxoadit9punzki",
"parentId": "cmisc0ayr043k7qddlbva2txr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060106012A1;0234;349336\",\"rsmi\":\"Cl[C:2](=[O:1])[CH2:3][CH2:4][Cl:5].[NH:6]1[CH2:7][CH2:8][O:9][c:10]2[c:11]1[cH:12][c:13]([S:14](=[O:15])(=[O:16])[c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1)[cH:23][cH:24]2>CCOC(C)=O.O=C(O)O.[Na+]>[O:1]=[C:2]([CH2:3][CH2:4][Cl:5])[N:6]1[CH2:7][CH2:8][O:9][c:10]2[c:11]1[cH:12][c:13]([S:14](=[O:15])(=[O:16])[c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1)[cH:23][cH:24]2\"}",
"molecule": {
"id": "uwz5n4obgncxoadit9punzki",
"inchikey": "SNUXWHDMLNECEL-UHFFFAOYSA-N",
"smiles": "O=C(CCCl)N1CCOc2ccc(S(=O)(=O)c3ccccc3)cc21"
},
"children": [
{
"id": "cmisc0ays043n7qddqj50n4l0",
"routeId": "cmisc0ayq043j7qddxuvex52j",
"moleculeId": "zyo0vfsuwsyskh6fsgioc2cw",
"parentId": "cmisc0ayr043m7qdde1chq852",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zyo0vfsuwsyskh6fsgioc2cw",
"inchikey": "INUNLMUAPJVRME-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCCl"
},
"children": []
},
{
"id": "cmisc0ays043o7qddvsibzzwc",
"routeId": "cmisc0ayq043j7qddxuvex52j",
"moleculeId": "iez80084nvk2qnzxwke4gq1p",
"parentId": "cmisc0ayr043m7qdde1chq852",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060106012A1;0191;349326\",\"rsmi\":\"O=[C:18]1[CH2:17][O:16][c:13]2[c:12]([cH:11][c:10]([S:2](=[O:1])(=[O:3])[c:4]3[cH:5][cH:6][cH:7][cH:8][cH:9]3)[cH:15][cH:14]2)[NH:19]1>B.C1CCOC1.CSC.Cl.O.O=C(O)O.[K+].[K+]>[O:1]=[S:2](=[O:3])([c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[c:10]1[cH:11][c:12]2[c:13]([cH:14][cH:15]1)[O:16][CH2:17][CH2:18][NH:19]2\"}",
"molecule": {
"id": "iez80084nvk2qnzxwke4gq1p",
"inchikey": "YFVISRDZPUNDGD-UHFFFAOYSA-N",
"smiles": "O=S(=O)(c1ccccc1)c1ccc2c(c1)NCCO2"
},
"children": [
{
"id": "cmisc0ays043p7qdd9z4nzb4q",
"routeId": "cmisc0ayq043j7qddxuvex52j",
"moleculeId": "pem885lprih9qdd61b77ywf9",
"parentId": "cmisc0ays043o7qddvsibzzwc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060106012A1;0189;349325\",\"rsmi\":\"Cl[C:2](=[O:1])[CH2:3]Cl.[OH:4][c:5]1[c:6]([NH2:20])[cH:7][c:8]([S:9](=[O:10])(=[O:11])[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1>CCC(C)=O.CCOC(C)=O.O=C(O)O.O=C(O)O.[K+].[K+].[Na+]>[O:1]=[C:2]1[CH2:3][O:4][c:5]2[c:6]([cH:7][c:8]([S:9](=[O:10])(=[O:11])[c:12]3[cH:13][cH:14][cH:15][cH:16][cH:17]3)[cH:18][cH:19]2)[NH:20]1\"}",
"molecule": {
"id": "pem885lprih9qdd61b77ywf9",
"inchikey": "VRYCJJUXCBHRAF-UHFFFAOYSA-N",
"smiles": "O=C1COc2ccc(S(=O)(=O)c3ccccc3)cc2N1"
},
"children": [
{
"id": "cmisc0ays043q7qddi31y11ds",
"routeId": "cmisc0ayq043j7qddxuvex52j",
"moleculeId": "rt60lvcoqveehvlle5ie9jdq",
"parentId": "cmisc0ays043p7qdd9z4nzb4q",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060106012A1;0187;349324\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[c:3]([OH:4])[cH:5][cH:6][c:7]([S:8](=[O:9])(=[O:10])[c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[cH:17]1>CCO.O.[Pd]>[NH2:1][c:2]1[c:3]([OH:4])[cH:5][cH:6][c:7]([S:8](=[O:9])(=[O:10])[c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[cH:17]1\"}",
"molecule": {
"id": "rt60lvcoqveehvlle5ie9jdq",
"inchikey": "LGFBEIIYUCYUKO-UHFFFAOYSA-N",
"smiles": "Nc1cc(S(=O)(=O)c2ccccc2)ccc1O"
},
"children": [
{
"id": "cmisc0ays043s7qddmd4pikwf",
"routeId": "cmisc0ayq043j7qddxuvex52j",
"moleculeId": "tn1zr6a05lz8yd0eyxoljswd",
"parentId": "cmisc0ays043q7qddi31y11ds",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060106012A1;0185;349323\",\"rsmi\":\"O[N+:2](=[O:1])[O-:3].[cH:4]1[c:5]([OH:6])[cH:7][cH:8][c:9]([S:10](=[O:11])(=[O:12])[c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:19]1>O=S(=O)(O)O>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([OH:6])[cH:7][cH:8][c:9]([S:10](=[O:11])(=[O:12])[c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:19]1\"}",
"molecule": {
"id": "tn1zr6a05lz8yd0eyxoljswd",
"inchikey": "KATRASQPUDIQOV-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(S(=O)(=O)c2ccccc2)ccc1O"
},
"children": [
{
"id": "cmisc0ays043t7qddbrxjlcqk",
"routeId": "cmisc0ayq043j7qddxuvex52j",
"moleculeId": "buipmg1y63ctmgrjwtgx7j3l",
"parentId": "cmisc0ays043s7qddmd4pikwf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060106012A1;0183;349322\",\"rsmi\":\"C[O:14][c:13]1[cH:12][cH:11][c:10]([S:2](=[O:1])(=[O:3])[c:4]2[cH:5][cH:6][cH:7][cH:8][cH:9]2)[cH:16][cH:15]1>BrB(Br)Br.ClCCl.O>[O:1]=[S:2](=[O:3])([c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[c:10]1[cH:11][cH:12][c:13]([OH:14])[cH:15][cH:16]1\"}",
"molecule": {
"id": "buipmg1y63ctmgrjwtgx7j3l",
"inchikey": "JSUKRBMPOXGCPR-UHFFFAOYSA-N",
"smiles": "O=S(=O)(c1ccccc1)c1ccc(O)cc1"
},
"children": [
{
"id": "cmisc0ayt043v7qddg3v9bhge",
"routeId": "cmisc0ayq043j7qddxuvex52j",
"moleculeId": "q1r22n0bdb1iy84snmm1kzmh",
"parentId": "cmisc0ays043t7qddbrxjlcqk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q1r22n0bdb1iy84snmm1kzmh",
"inchikey": "KXUNNMWAIMNUPH-UHFFFAOYSA-N",
"smiles": "COc1ccc(S(=O)(=O)c2ccccc2)cc1"
},
"children": []
}
]
},
{
"id": "cmisc0ays043u7qdd37slf4dg",
"routeId": "cmisc0ayq043j7qddxuvex52j",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc0ays043s7qddmd4pikwf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0ays043r7qddqfwz0geq",
"routeId": "cmisc0ayq043j7qddxuvex52j",
"moleculeId": "rzmx4bifqkza4crkn9fknokl",
"parentId": "cmisc0ays043p7qdd9z4nzb4q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rzmx4bifqkza4crkn9fknokl",
"inchikey": "VGCXGMAHQTYDJK-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCl"
},
"children": []
}
]
}
]
}
]
}
]
}
}