Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccccc1C(=O)Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3cccc(F)c3)n2)c1
InChiKey
DVAMYPPVGUECJY-UHFFFAOYSA-N
Route Content Hash
ece2d89295b81446d45a392da99bb9b170e736c80c42de1d8f75ff9f02dcc5cd
Route Signature
d3db3f36310fa57d4d792b965b951efe454b6efc04125d37fd1d2e2959e18f27
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00mo03sh19ddckht6ava",
"signature": "d3db3f36310fa57d4d792b965b951efe454b6efc04125d37fd1d2e2959e18f27",
"contentHash": "ece2d89295b81446d45a392da99bb9b170e736c80c42de1d8f75ff9f02dcc5cd",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0av203ok7qddgql8az6t",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00497",
"moleculeId": "zsedq2oleiz01mqtvsa6ezoz",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "zsedq2oleiz01mqtvsa6ezoz",
"inchikey": "DVAMYPPVGUECJY-UHFFFAOYSA-N",
"smiles": "COc1ccccc1C(=O)Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3cccc(F)c3)n2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00mp03si19ddoywin3xb",
"routeId": "cmisc00mo03sh19ddckht6ava",
"moleculeId": "zsedq2oleiz01mqtvsa6ezoz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080051395A1;0582;551382\",\"rsmi\":\"Cl[C:5]([c:4]1[c:3]([O:2][CH3:1])[cH:40][cH:39][cH:38][cH:37]1)=[O:6].[NH2:7][c:8]1[cH:9][c:10](-[c:11]2[n:12][n:13]3[cH:14][cH:15][cH:16][cH:17][c:18]3[c:19]2-[c:20]2[n:21][c:22]([NH:23][c:24]3[cH:25][c:26]([F:27])[cH:28][cH:29][cH:30]3)[n:31][cH:32][cH:33]2)[cH:34][cH:35][cH:36]1>O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc4c(c3)CNCC4)n2)c1)c1ccccc1>[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[NH:7][c:8]2[cH:9][c:10](-[c:11]3[n:12][n:13]4[cH:14][cH:15][cH:16][cH:17][c:18]4[c:19]3-[c:20]3[n:21][c:22]([NH:23][c:24]4[cH:25][c:26]([F:27])[cH:28][cH:29][cH:30]4)[n:31][cH:32][cH:33]3)[cH:34][cH:35][cH:36]2)[cH:37][cH:38][cH:39][cH:40]1\"}",
"molecule": {
"id": "zsedq2oleiz01mqtvsa6ezoz",
"inchikey": "DVAMYPPVGUECJY-UHFFFAOYSA-N",
"smiles": "COc1ccccc1C(=O)Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3cccc(F)c3)n2)c1"
},
"children": [
{
"id": "cmisc00mp03sj19dd3918a2dk",
"routeId": "cmisc00mo03sh19ddckht6ava",
"moleculeId": "i3soa200j8bjj058fzaio6hi",
"parentId": "cmisc00mp03si19ddoywin3xb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i3soa200j8bjj058fzaio6hi",
"inchikey": "RZNHSEZOLFEFGB-UHFFFAOYSA-N",
"smiles": "COc1ccccc1C(=O)Cl"
},
"children": []
},
{
"id": "cmisc00mp03sk19ddta1exdg4",
"routeId": "cmisc00mo03sh19ddckht6ava",
"moleculeId": "d7fz3659xls49kr7vdcmslo1",
"parentId": "cmisc00mp03si19ddoywin3xb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080051395A1;0433;551364\",\"rsmi\":\"O=C(C(F)(F)F)[NH:1][c:2]1[cH:3][cH:4][cH:5][c:6](-[c:7]2[n:8][n:9]3[cH:10][cH:11][cH:12][cH:13][c:14]3[c:15]2-[c:16]2[n:17][c:18]([NH:19][c:20]3[cH:21][c:22]([F:23])[cH:24][cH:25][cH:26]3)[n:27][cH:28][cH:29]2)[cH:30]1>C1CCOC1.O.[Li+].O>[NH2:1][c:2]1[cH:3][cH:4][cH:5][c:6](-[c:7]2[n:8][n:9]3[cH:10][cH:11][cH:12][cH:13][c:14]3[c:15]2-[c:16]2[n:17][c:18]([NH:19][c:20]3[cH:21][c:22]([F:23])[cH:24][cH:25][cH:26]3)[n:27][cH:28][cH:29]2)[cH:30]1\"}",
"molecule": {
"id": "d7fz3659xls49kr7vdcmslo1",
"inchikey": "GMXBLJMKACTXLV-UHFFFAOYSA-N",
"smiles": "Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3cccc(F)c3)n2)c1"
},
"children": [
{
"id": "cmisc00mp03sl19ddys70a7sp",
"routeId": "cmisc00mo03sh19ddckht6ava",
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"parentId": "cmisc00mp03sk19ddta1exdg4",
"isLeaf": false,
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"template": null,
"metadata": "{\"ID\":\"US20080051395A1;0431;551363\",\"rsmi\":\"Cl[c:18]1[n:17][c:16](-[c:15]2[c:7](-[c:6]3[cH:5][c:4]([NH:3][C:2](=[O:1])[C:33]([F:34])([F:35])[F:36])[cH:32][cH:31][cH:30]3)[n:8][n:9]3[cH:10][cH:11][cH:12][cH:13][c:14]32)[cH:29][cH:28][n:27]1.[NH2:19][c:20]1[cH:21][c:22]([F:23])[cH:24][cH:25][cH:26]1>CCO.Cl>[O:1]=[C:2]([NH:3][c:4]1[cH:5][c:6](-[c:7]2[n:8][n:9]3[cH:10][cH:11][cH:12][cH:13][c:14]3[c:15]2-[c:16]2[n:17][c:18]([NH:19][c:20]3[cH:21][c:22]([F:23])[cH:24][cH:25][cH:26]3)[n:27][cH:28][cH:29]2)[cH:30][cH:31][cH:32]1)[C:33]([F:34])([F:35])[F:36]\"}",
"molecule": {
"id": "bljtm03qbn6rb3aebb2zdqi2",
"inchikey": "CXBVOBHLHAKKER-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3cccc(F)c3)n2)c1)C(F)(F)F"
},
"children": [
{
"id": "cmisc00mp03sm19ddgcvwft5r",
"routeId": "cmisc00mo03sh19ddckht6ava",
"moleculeId": "pezqkfvj5ih55os13r03f5mk",
"parentId": "cmisc00mp03sl19ddys70a7sp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pezqkfvj5ih55os13r03f5mk",
"inchikey": "QZVQQUVWFIZUBQ-UHFFFAOYSA-N",
"smiles": "Nc1cccc(F)c1"
},
"children": []
},
{
"id": "cmisc00mp03sn19ddzup7tdd3",
"routeId": "cmisc00mo03sh19ddckht6ava",
"moleculeId": "o8wpzrphjou28s8t203mvdfy",
"parentId": "cmisc00mp03sl19ddys70a7sp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080051395A1;0429;551362\",\"rsmi\":\"[NH2:8][n+:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1.[O:1]=[C:2]([NH:3][c:4]1[cH:5][c:6]([C:7]#[C:15][c:16]2[n:17][c:18]([Cl:19])[n:20][cH:21][cH:22]2)[cH:23][cH:24][cH:25]1)[C:26]([F:27])([F:28])[F:29]>CCOC(C)=O.CS(C)=O.O=C(O)O.I.[K+].[K+].[K+].O>[O:1]=[C:2]([NH:3][c:4]1[cH:5][c:6](-[c:7]2[n:8][n:9]3[cH:10][cH:11][cH:12][cH:13][c:14]3[c:15]2-[c:16]2[n:17][c:18]([Cl:19])[n:20][cH:21][cH:22]2)[cH:23][cH:24][cH:25]1)[C:26]([F:27])([F:28])[F:29]\"}",
"molecule": {
"id": "o8wpzrphjou28s8t203mvdfy",
"inchikey": "KCOPUHFXXXTSSJ-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Cl)n2)c1)C(F)(F)F"
},
"children": [
{
"id": "cmisc00mp03so19ddg3uh2hxj",
"routeId": "cmisc00mo03sh19ddckht6ava",
"moleculeId": "yd7em22op7un7nov5erjtyl8",
"parentId": "cmisc00mp03sn19ddzup7tdd3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yd7em22op7un7nov5erjtyl8",
"inchikey": "PFZCOWLKXHIVII-UHFFFAOYSA-N",
"smiles": "N[n+]1ccccc1"
},
"children": []
},
{
"id": "cmisc00mp03sp19ddj5klwppt",
"routeId": "cmisc00mo03sh19ddckht6ava",
"moleculeId": "j154qnaxj3l7wd4jea45mkxd",
"parentId": "cmisc00mp03sn19ddzup7tdd3",
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"template": null,
"metadata": "{\"ID\":\"US20080051395A1;0427;551361\",\"rsmi\":\"Cl[c:9]1[n:10][c:11]([Cl:12])[n:13][cH:14][cH:15]1.[O:1]=[C:2]([NH:3][c:4]1[cH:5][c:6]([C:7]#[CH:8])[cH:16][cH:17][cH:18]1)[C:19]([F:20])([F:21])[F:22]>C1CCOC1.CCN(CC)CC.ClCCl.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.[Cu]I>[O:1]=[C:2]([NH:3][c:4]1[cH:5][c:6]([C:7]#[C:8][c:9]2[n:10][c:11]([Cl:12])[n:13][cH:14][cH:15]2)[cH:16][cH:17][cH:18]1)[C:19]([F:20])([F:21])[F:22]\"}",
"molecule": {
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"inchikey": "XERBXSYUCWBBDL-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cccc(C#Cc2ccnc(Cl)n2)c1)C(F)(F)F"
},
"children": [
{
"id": "cmisc00mq03sq19ddumg02kre",
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"metadata": "{\"ID\":\"US20080051395A1;0425;551360\",\"rsmi\":\"O=C(O[C:9](=[O:10])[C:11]([F:12])([F:13])[F:14])C(F)(F)F.[CH:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH2:8])[cH:15]1>CCN(CC)CC.ClCCl.O>[CH:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH:8][C:9](=[O:10])[C:11]([F:12])([F:13])[F:14])[cH:15]1\"}",
"molecule": {
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"smiles": "C#Cc1cccc(NC(=O)C(F)(F)F)c1"
},
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{
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"molecule": {
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{
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"molecule": {
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"smiles": "O=C(OC(=O)C(F)(F)F)C(F)(F)F"
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}
]
},
{
"id": "cmisc00mq03sr19ddn247ryj9",
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"molecule": {
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"smiles": "Clc1ccnc(Cl)n1"
},
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}
]
}
]
}
]
}
]
}
]
}
}