Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(CCl)N(CCC(O)(c1ccccc1)c1ccccc1)Cc1ccccc1
InChiKey
TWPIVVLGBCTOMQ-UHFFFAOYSA-N
Route Content Hash
2280b2d069f08d035118faf688b416a5a9321b373ae08346226998198125f76e
Route Signature
42ac72ad320a6898ce7f14abe66b2e7166ab21a6d3a3cd198b027a4e544bd10b
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": "cmisc00bh02ij19ddyf7o9xow",
"signature": "42ac72ad320a6898ce7f14abe66b2e7166ab21a6d3a3cd198b027a4e544bd10b",
"contentHash": "2280b2d069f08d035118faf688b416a5a9321b373ae08346226998198125f76e",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00bh02ii19dd5kjstake",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01671",
"moleculeId": "qzaaqxjofnypik5lz4cvwdk4",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qzaaqxjofnypik5lz4cvwdk4",
"inchikey": "TWPIVVLGBCTOMQ-UHFFFAOYSA-N",
"smiles": "O=C(CCl)N(CCC(O)(c1ccccc1)c1ccccc1)Cc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00bi02ik19ddq949t30p",
"routeId": "cmisc00bh02ij19ddyf7o9xow",
"moleculeId": "qzaaqxjofnypik5lz4cvwdk4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04092330;;41489\",\"rsmi\":\"Cl[C:2](=[O:1])[CH2:3][Cl:4].[NH:5]([CH2:6][CH2:7][C:8]([OH:9])([c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1)[c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)[CH2:22][c:23]1[cH:24][cH:25][cH:26][cH:27][cH:28]1>CCN(C(C)C)C(C)C.ClCCl>[O:1]=[C:2]([CH2:3][Cl:4])[N:5]([CH2:6][CH2:7][C:8]([OH:9])([c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1)[c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)[CH2:22][c:23]1[cH:24][cH:25][cH:26][cH:27][cH:28]1\"}",
"molecule": {
"id": "qzaaqxjofnypik5lz4cvwdk4",
"inchikey": "TWPIVVLGBCTOMQ-UHFFFAOYSA-N",
"smiles": "O=C(CCl)N(CCC(O)(c1ccccc1)c1ccccc1)Cc1ccccc1"
},
"children": [
{
"id": "cmisc00bi02il19ddpvn7bxtd",
"routeId": "cmisc00bh02ij19ddyf7o9xow",
"moleculeId": "rzmx4bifqkza4crkn9fknokl",
"parentId": "cmisc00bi02ik19ddq949t30p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rzmx4bifqkza4crkn9fknokl",
"inchikey": "VGCXGMAHQTYDJK-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCl"
},
"children": []
},
{
"id": "cmisc00bi02im19ddo1an1ulw",
"routeId": "cmisc00bh02ij19ddyf7o9xow",
"moleculeId": "b5bbu5ipmkk93g4oxp908c1p",
"parentId": "cmisc00bi02ik19ddq949t30p",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04092330;;41487\",\"rsmi\":\"O=[C:6]([NH:5][CH2:4][CH2:3][C:2]([OH:1])([c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1)[c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1)[c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1>CCOCC.O.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].O>[OH:1][C:2]([CH2:3][CH2:4][NH:5][CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1)([c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1)[c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1\"}",
"molecule": {
"id": "b5bbu5ipmkk93g4oxp908c1p",
"inchikey": "OQXYZLHGPPEVBI-UHFFFAOYSA-N",
"smiles": "OC(CCNCc1ccccc1)(c1ccccc1)c1ccccc1"
},
"children": [
{
"id": "cmisc00bi02in19ddmkw78ba8",
"routeId": "cmisc00bh02ij19ddyf7o9xow",
"moleculeId": "lsgmuhfqphhzaga2cl8hsjoq",
"parentId": "cmisc00bi02im19ddo1an1ulw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04092330;;41486\",\"rsmi\":\"Cl[C:2](=[O:1])[c:20]1[cH:21][cH:22][cH:23][cH:24][cH:25]1.[NH2:3][CH2:4][CH2:5][C:6]([OH:7])([c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1)[c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1>ClCCl.c1ccncc1>[O:1]=[C:2]([NH:3][CH2:4][CH2:5][C:6]([OH:7])([c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1)[c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1)[c:20]1[cH:21][cH:22][cH:23][cH:24][cH:25]1\"}",
"molecule": {
"id": "lsgmuhfqphhzaga2cl8hsjoq",
"inchikey": "MUVNHRFYPHBBSI-UHFFFAOYSA-N",
"smiles": "O=C(NCCC(O)(c1ccccc1)c1ccccc1)c1ccccc1"
},
"children": [
{
"id": "cmisc00bi02io19dd4s159yz4",
"routeId": "cmisc00bh02ij19ddyf7o9xow",
"moleculeId": "ace9rhq1dooe9dk9m0cm2r9g",
"parentId": "cmisc00bi02in19ddmkw78ba8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04092330;;41485\",\"rsmi\":\"[N:1]#[C:2][CH2:3][C:4]([OH:5])([c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1>CCOCC.O.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].O>[NH2:1][CH2:2][CH2:3][C:4]([OH:5])([c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1\"}",
"molecule": {
"id": "ace9rhq1dooe9dk9m0cm2r9g",
"inchikey": "RUOVOSKKBYNCRE-UHFFFAOYSA-N",
"smiles": "NCCC(O)(c1ccccc1)c1ccccc1"
},
"children": [
{
"id": "cmisc00bi02iq19ddd4xjgfp6",
"routeId": "cmisc00bh02ij19ddyf7o9xow",
"moleculeId": "e9s41l85km3sd9vwiheg6fgw",
"parentId": "cmisc00bi02io19dd4s159yz4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04092330;;41484\",\"rsmi\":\"[C:4](=[O:5])([c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1.[N:1]#[C:2][CH3:3]>C1CCOC1.CCCCCC.Cl.[Li]CCCC>[N:1]#[C:2][CH2:3][C:4]([OH:5])([c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1\"}",
"molecule": {
"id": "e9s41l85km3sd9vwiheg6fgw",
"inchikey": "OSGUMQGPGBZSGN-UHFFFAOYSA-N",
"smiles": "N#CCC(O)(c1ccccc1)c1ccccc1"
},
"children": [
{
"id": "cmisc00bi02ir19ddefztuk0w",
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"parentId": "cmisc00bi02iq19ddd4xjgfp6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nlq01bq7ghnogmm5jsnnq6nh",
"inchikey": "WEVYAHXRMPXWCK-UHFFFAOYSA-N",
"smiles": "CC#N"
},
"children": []
},
{
"id": "cmisc00bi02is19ddfffow1e2",
"routeId": "cmisc00bh02ij19ddyf7o9xow",
"moleculeId": "fp2muatu6it1kbxjhilp1jp9",
"parentId": "cmisc00bi02iq19ddd4xjgfp6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fp2muatu6it1kbxjhilp1jp9",
"inchikey": "RWCCWEUUXYIKHB-UHFFFAOYSA-N",
"smiles": "O=C(c1ccccc1)c1ccccc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00bi02ip19ddxrlh6z0r",
"routeId": "cmisc00bh02ij19ddyf7o9xow",
"moleculeId": "nzasfdca4bxs55h0uuu0l653",
"parentId": "cmisc00bi02in19ddmkw78ba8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "PASDCCFISLVPSO-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccccc1"
},
"children": []
}
]
}
]
}
]
}
}