Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC1(c2c[nH]c3c(NS(=O)(=O)CC)cccc23)CCc2cc(F)ccc21
InChiKey
UPZAWBIVUQACCR-UHFFFAOYSA-N
Route Content Hash
cb5db7dcead4913e4f7539a32605a74bebd8a6baa7ac1e92272a417ba2d672a7
Route Signature
084fad2484d90e1438aa8ac9fd73ffcf112607496950098bcdb04bfb1e135c47
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzx1401czzfddoi5huoge",
"signature": "084fad2484d90e1438aa8ac9fd73ffcf112607496950098bcdb04bfb1e135c47",
"contentHash": "cb5db7dcead4913e4f7539a32605a74bebd8a6baa7ac1e92272a417ba2d672a7",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisbzx1301cyzfdda2q8vv3h",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-00330",
"moleculeId": "qdj6xyz9kr7nazocib9armq0",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "qdj6xyz9kr7nazocib9armq0",
"inchikey": "UPZAWBIVUQACCR-UHFFFAOYSA-N",
"smiles": "CCC1(c2c[nH]c3c(NS(=O)(=O)CC)cccc23)CCc2cc(F)ccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzx1401d0zfddj7g3a8gb",
"routeId": "cmisbzx1401czzfddoi5huoge",
"moleculeId": "qdj6xyz9kr7nazocib9armq0",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07728150B2;0301;985465\",\"rsmi\":\"Cl[S:10](=[O:11])(=[O:12])[CH2:13][CH3:14].[CH3:1][CH2:2][C:3]1([c:4]2[cH:5][nH:6][c:7]3[c:8]([NH2:9])[cH:15][cH:16][cH:17][c:18]23)[CH2:19][CH2:20][c:21]2[cH:22][c:23]([F:24])[cH:25][cH:26][c:27]21>>[CH3:1][CH2:2][C:3]1([c:4]2[cH:5][nH:6][c:7]3[c:8]([NH:9][S:10](=[O:11])(=[O:12])[CH2:13][CH3:14])[cH:15][cH:16][cH:17][c:18]23)[CH2:19][CH2:20][c:21]2[cH:22][c:23]([F:24])[cH:25][cH:26][c:27]21\"}",
"molecule": {
"id": "qdj6xyz9kr7nazocib9armq0",
"inchikey": "UPZAWBIVUQACCR-UHFFFAOYSA-N",
"smiles": "CCC1(c2c[nH]c3c(NS(=O)(=O)CC)cccc23)CCc2cc(F)ccc21"
},
"children": [
{
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"routeId": "cmisbzx1401czzfddoi5huoge",
"moleculeId": "pwvc6deyr135oi5emoqjp4zo",
"parentId": "cmisbzx1401d0zfddj7g3a8gb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07728150B2;0291;985460\",\"rsmi\":\"O=C(OCc1ccccc1)[NH:9][c:8]1[c:7]2[nH:6][cH:5][c:4]([C:3]3([CH2:2][CH3:1])[CH2:14][CH2:15][c:16]4[cH:17][c:18]([F:19])[cH:20][cH:21][c:22]43)[c:13]2[cH:12][cH:11][cH:10]1>CCO.O.O.[Pd+2]>[CH3:1][CH2:2][C:3]1([c:4]2[cH:5][nH:6][c:7]3[c:8]([NH2:9])[cH:10][cH:11][cH:12][c:13]23)[CH2:14][CH2:15][c:16]2[cH:17][c:18]([F:19])[cH:20][cH:21][c:22]21\"}",
"molecule": {
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"inchikey": "IPBNNCSENCVMPY-UHFFFAOYSA-N",
"smiles": "CCC1(c2c[nH]c3c(N)cccc23)CCc2cc(F)ccc21"
},
"children": [
{
"id": "cmisbzx1501d3zfdd95etatgb",
"routeId": "cmisbzx1401czzfddoi5huoge",
"moleculeId": "zz6ivfwm53m9462q1jsc2soy",
"parentId": "cmisbzx1401d1zfddbipuinok",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07728150B2;0289;985459\",\"rsmi\":\"O[C:3]1([CH2:2][CH3:1])[CH2:24][CH2:25][c:26]2[cH:27][c:28]([F:29])[cH:30][cH:31][c:32]21.[cH:4]1[cH:5][nH:6][c:7]2[c:8]([NH:9][C:10](=[O:11])[O:12][CH2:13][c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[cH:20][cH:21][cH:22][c:23]12>>[CH3:1][CH2:2][C:3]1([c:4]2[cH:5][nH:6][c:7]3[c:8]([NH:9][C:10](=[O:11])[O:12][CH2:13][c:14]4[cH:15][cH:16][cH:17][cH:18][cH:19]4)[cH:20][cH:21][cH:22][c:23]23)[CH2:24][CH2:25][c:26]2[cH:27][c:28]([F:29])[cH:30][cH:31][c:32]21\"}",
"molecule": {
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"inchikey": "YNKBWASXNYFOTQ-UHFFFAOYSA-N",
"smiles": "CCC1(c2c[nH]c3c(NC(=O)OCc4ccccc4)cccc23)CCc2cc(F)ccc21"
},
"children": [
{
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"parentId": "cmisbzx1501d3zfdd95etatgb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07728150B2;0235;985434\",\"rsmi\":\"Br[Mg][CH2:2][CH3:1].[C:3]1(=[O:4])[CH2:5][CH2:6][c:7]2[cH:8][c:9]([F:10])[cH:11][cH:12][c:13]21>CCOCC.Cl.N>[CH3:1][CH2:2][C:3]1([OH:4])[CH2:5][CH2:6][c:7]2[cH:8][c:9]([F:10])[cH:11][cH:12][c:13]21\"}",
"molecule": {
"id": "h5wd1hwdslbauy0dtvfhqs1m",
"inchikey": "DZRZSFLZXCZKLV-UHFFFAOYSA-N",
"smiles": "CCC1(O)CCc2cc(F)ccc21"
},
"children": [
{
"id": "cmisbzx1501d6zfdd6ry50vxv",
"routeId": "cmisbzx1401czzfddoi5huoge",
"moleculeId": "eg5mfzti5kntx75odg6yn918",
"parentId": "cmisbzx1501d4zfdd7bexuxfp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eg5mfzti5kntx75odg6yn918",
"inchikey": "TWTWFMUQSOFTRN-UHFFFAOYSA-M",
"smiles": "C[CH2][Mg][Br]"
},
"children": []
},
{
"id": "cmisbzx1501d7zfdd71wu0a0z",
"routeId": "cmisbzx1401czzfddoi5huoge",
"moleculeId": "hcdzg3i41s4p7uius54zbjry",
"parentId": "cmisbzx1501d4zfdd7bexuxfp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hcdzg3i41s4p7uius54zbjry",
"inchikey": "WVPPBVAMKNQXJA-UHFFFAOYSA-N",
"smiles": "O=C1CCc2cc(F)ccc21"
},
"children": []
}
]
},
{
"id": "cmisbzx1501d5zfddkwml5be4",
"routeId": "cmisbzx1401czzfddoi5huoge",
"moleculeId": "hsu2imxjrp77j2tajmwbu559",
"parentId": "cmisbzx1501d3zfdd95etatgb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07728150B2;0263;985446\",\"rsmi\":\"Cl[C:2](=[O:1])[O:13][CH2:14][c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1.[NH2:3][c:4]1[c:5]2[nH:6][cH:7][cH:8][c:9]2[cH:10][cH:11][cH:12]1>CCCCCCC.ClCCl.[Na+].O>[O:1]=[C:2]([NH:3][c:4]1[c:5]2[nH:6][cH:7][cH:8][c:9]2[cH:10][cH:11][cH:12]1)[O:13][CH2:14][c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1\"}",
"molecule": {
"id": "hsu2imxjrp77j2tajmwbu559",
"inchikey": "NHSHQNSOEFPNBH-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cccc2cc[nH]c12)OCc1ccccc1"
},
"children": [
{
"id": "cmisbzx1501d8zfddxs3csyvd",
"routeId": "cmisbzx1401czzfddoi5huoge",
"moleculeId": "nvdl34fmcslmqzlcasxewcik",
"parentId": "cmisbzx1501d5zfddkwml5be4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07728150B2;0251;985440\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[c:3]2[nH:4][cH:5][cH:6][c:7]2[cH:8][cH:9][cH:10]1>CCO.O=CO.N.[Pd]>[NH2:1][c:2]1[c:3]2[nH:4][cH:5][cH:6][c:7]2[cH:8][cH:9][cH:10]1\"}",
"molecule": {
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"inchikey": "WTFWZOSMUGZKNZ-UHFFFAOYSA-N",
"smiles": "Nc1cccc2cc[nH]c12"
},
"children": [
{
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"parentId": "cmisbzx1501d8zfddxs3csyvd",
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"metadata": null,
"molecule": {
"id": "jty3r202clfcr8bi8i99fb5u",
"inchikey": "LZJGQIVWUKFTRD-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cccc2cc[nH]c12"
},
"children": []
}
]
},
{
"id": "cmisbzx1501d9zfddxrbvo9du",
"routeId": "cmisbzx1401czzfddoi5huoge",
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"isLeaf": true,
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"metadata": null,
"molecule": {
"id": "ajpye5etjcbvu8nzkwwrcytx",
"inchikey": "HSDAJNMJOMSNEV-UHFFFAOYSA-N",
"smiles": "O=C(Cl)OCc1ccccc1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisbzx1501d2zfddbesrfedd",
"routeId": "cmisbzx1401czzfddoi5huoge",
"moleculeId": "e7xiq3lfcsjznlvbpn8wj4m7",
"parentId": "cmisbzx1401d0zfddj7g3a8gb",
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"reactionHash": null,
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"molecule": {
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"inchikey": "FRYHCSODNHYDPU-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)Cl"
},
"children": []
}
]
}
}