Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Fc1ccc(CNCc2cnc(Nc3ccc(Cl)cc3Cl)cc2C(F)(F)F)cc1
InChiKey
LRCBHPXNBAXBTK-UHFFFAOYSA-N
Route Content Hash
8b1d9bb06ac35602069a30984517bc885c33f107e37d28658679f601023d1412
Route Signature
34e4315ac6ac4e641dab7ec72481f294be39e66fc81ae7cf9422896227d42451
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00a402da19ddn32msdyg",
"signature": "34e4315ac6ac4e641dab7ec72481f294be39e66fc81ae7cf9422896227d42451",
"contentHash": "8b1d9bb06ac35602069a30984517bc885c33f107e37d28658679f601023d1412",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d2501fia8dd9jyaae72",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-03321",
"moleculeId": "xhcv81jvirziyiuo3oh3z67i",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xhcv81jvirziyiuo3oh3z67i",
"inchikey": "LRCBHPXNBAXBTK-UHFFFAOYSA-N",
"smiles": "Fc1ccc(CNCc2cnc(Nc3ccc(Cl)cc3Cl)cc2C(F)(F)F)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00a502db19ddhi34axbw",
"routeId": "cmisc00a402da19ddn32msdyg",
"moleculeId": "xhcv81jvirziyiuo3oh3z67i",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080280868A1;0430;630776\",\"rsmi\":\"O=[CH:8][c:9]1[cH:10][n:11][c:12]([NH:13][c:14]2[c:15]([Cl:16])[cH:17][c:18]([Cl:19])[cH:20][cH:21]2)[cH:22][c:23]1[C:24]([F:25])([F:26])[F:27].[F:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][NH2:7])[cH:28][cH:29]1>CC(=O)O.CO.ClCCl.BC#N.[Na+]>[F:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][NH:7][CH2:8][c:9]2[cH:10][n:11][c:12]([NH:13][c:14]3[c:15]([Cl:16])[cH:17][c:18]([Cl:19])[cH:20][cH:21]3)[cH:22][c:23]2[C:24]([F:25])([F:26])[F:27])[cH:28][cH:29]1\"}",
"molecule": {
"id": "xhcv81jvirziyiuo3oh3z67i",
"inchikey": "LRCBHPXNBAXBTK-UHFFFAOYSA-N",
"smiles": "Fc1ccc(CNCc2cnc(Nc3ccc(Cl)cc3Cl)cc2C(F)(F)F)cc1"
},
"children": [
{
"id": "cmisc00a502dc19ddr0e9old9",
"routeId": "cmisc00a402da19ddn32msdyg",
"moleculeId": "kezc6zprxb7gugoi6q6hxe10",
"parentId": "cmisc00a502db19ddhi34axbw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kezc6zprxb7gugoi6q6hxe10",
"inchikey": "IIFVWLUQBAIPMJ-UHFFFAOYSA-N",
"smiles": "NCc1ccc(F)cc1"
},
"children": []
},
{
"id": "cmisc00a502dd19ddjtkr791o",
"routeId": "cmisc00a402da19ddn32msdyg",
"moleculeId": "qninjgea0x50x7or1mks717z",
"parentId": "cmisc00a502db19ddhi34axbw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080280868A1;0344;630756\",\"rsmi\":\"[OH:1][CH2:2][c:3]1[c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][c:10]([NH:11][c:12]2[c:13]([Cl:14])[cH:15][c:16]([Cl:17])[cH:18][cH:19]2)[n:20][cH:21]1>ClCCl.Cl.[Mn+4].[Na+].[O-2].[O-2]>[O:1]=[CH:2][c:3]1[c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][c:10]([NH:11][c:12]2[c:13]([Cl:14])[cH:15][c:16]([Cl:17])[cH:18][cH:19]2)[n:20][cH:21]1\"}",
"molecule": {
"id": "qninjgea0x50x7or1mks717z",
"inchikey": "VHDKXAXNAOQIHI-UHFFFAOYSA-N",
"smiles": "O=Cc1cnc(Nc2ccc(Cl)cc2Cl)cc1C(F)(F)F"
},
"children": [
{
"id": "cmisc00a502de19dd45efpook",
"routeId": "cmisc00a402da19ddn32msdyg",
"moleculeId": "xo67f7vdwz8n1xmyawhdqvtn",
"parentId": "cmisc00a502dd19ddjtkr791o",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080280868A1;0341;630755\",\"rsmi\":\"O[C:2](=[O:1])[c:3]1[c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][c:10]([NH:11][c:12]2[c:13]([Cl:14])[cH:15][c:16]([Cl:17])[cH:18][cH:19]2)[n:20][cH:21]1>CC(C)COC(=O)Cl.CN1CCOCC1.COCCOC>[OH:1][CH2:2][c:3]1[c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][c:10]([NH:11][c:12]2[c:13]([Cl:14])[cH:15][c:16]([Cl:17])[cH:18][cH:19]2)[n:20][cH:21]1\"}",
"molecule": {
"id": "xo67f7vdwz8n1xmyawhdqvtn",
"inchikey": "HRZKIPCMNGAZHB-UHFFFAOYSA-N",
"smiles": "OCc1cnc(Nc2ccc(Cl)cc2Cl)cc1C(F)(F)F"
},
"children": [
{
"id": "cmisc00a602df19ddwdc7bm43",
"routeId": "cmisc00a402da19ddn32msdyg",
"moleculeId": "x233d2fs66rr3sguk2el4fys",
"parentId": "cmisc00a502de19dd45efpook",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080280868A1;0337;630754\",\"rsmi\":\"C[O:3][C:2](=[O:1])[c:4]1[cH:5][n:6][c:7]([NH:8][c:9]2[c:10]([Cl:11])[cH:12][c:13]([Cl:14])[cH:15][cH:16]2)[cH:17][c:18]1[C:19]([F:20])([F:21])[F:22]>CCN(C(C)C)C(C)C.CCO.ClCCl.O.[K+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][n:6][c:7]([NH:8][c:9]2[c:10]([Cl:11])[cH:12][c:13]([Cl:14])[cH:15][cH:16]2)[cH:17][c:18]1[C:19]([F:20])([F:21])[F:22]\"}",
"molecule": {
"id": "x233d2fs66rr3sguk2el4fys",
"inchikey": "SKGCAYTXVZFWAC-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cnc(Nc2ccc(Cl)cc2Cl)cc1C(F)(F)F"
},
"children": [
{
"id": "cmisc00a602dg19ddkrsz8kld",
"routeId": "cmisc00a402da19ddn32msdyg",
"moleculeId": "t1tlv8hss2d5cn3f3p0bxedn",
"parentId": "cmisc00a602df19ddwdc7bm43",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080280868A1;0334;630753\",\"rsmi\":\"Cl[c:8]1[n:7][cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[c:19]([C:20]([F:21])([F:22])[F:23])[cH:18]1.[NH2:9][c:10]1[c:11]([Cl:12])[cH:13][c:14]([Cl:15])[cH:16][cH:17]1>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][n:7][c:8]([NH:9][c:10]2[c:11]([Cl:12])[cH:13][c:14]([Cl:15])[cH:16][cH:17]2)[cH:18][c:19]1[C:20]([F:21])([F:22])[F:23]\"}",
"molecule": {
"id": "t1tlv8hss2d5cn3f3p0bxedn",
"inchikey": "SHZGCXFKOPFXGZ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cnc(Nc2ccc(Cl)cc2Cl)cc1C(F)(F)F"
},
"children": [
{
"id": "cmisc00a602dh19dds30veei8",
"routeId": "cmisc00a402da19ddn32msdyg",
"moleculeId": "mg6g6v8664juxnbxzvsz20m2",
"parentId": "cmisc00a602dg19ddkrsz8kld",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mg6g6v8664juxnbxzvsz20m2",
"inchikey": "CFJDLJIDLYBQQY-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cnc(Cl)cc1C(F)(F)F"
},
"children": []
},
{
"id": "cmisc00a602di19ddbkg8o67g",
"routeId": "cmisc00a402da19ddn32msdyg",
"moleculeId": "m2rlw2qqrlu5vaowrd8qjorx",
"parentId": "cmisc00a602dg19ddkrsz8kld",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m2rlw2qqrlu5vaowrd8qjorx",
"inchikey": "KQCMTOWTPBNWDB-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Cl)cc1Cl"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}