Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)N1CCOC(C(=O)Nc2cc(-c3cccc4[nH]ccc34)cc3[nH]ncc23)C1
InChiKey
LRUKXNUIEMBGKI-UHFFFAOYSA-N
Route Content Hash
f906da26a22d51fae0230f300b50900f5b196f5f802d3a61da05ce8b3669771f
Route Signature
41e8397dc0e8ccaa8b47ab3e16c1b06765b2b118b4ff50063e4d52188081d4bd
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": "cmisbzx2h01itzfddyaahbtpw",
"signature": "41e8397dc0e8ccaa8b47ab3e16c1b06765b2b118b4ff50063e4d52188081d4bd",
"contentHash": "f906da26a22d51fae0230f300b50900f5b196f5f802d3a61da05ce8b3669771f",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc0g37024xboddjvmjqbq5",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-00947",
"moleculeId": "qnmygm9i4p9hoqkzif49l9in",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "qnmygm9i4p9hoqkzif49l9in",
"inchikey": "LRUKXNUIEMBGKI-UHFFFAOYSA-N",
"smiles": "CC(=O)N1CCOC(C(=O)Nc2cc(-c3cccc4[nH]ccc34)cc3[nH]ncc23)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzx2i01iuzfddjsyelapp",
"routeId": "cmisbzx2h01itzfddyaahbtpw",
"moleculeId": "qnmygm9i4p9hoqkzif49l9in",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08536169B2;0420;1365653\",\"rsmi\":\"O[C:9]([CH:8]1[O:7][CH2:6][CH2:5][N:4]([C:2]([CH3:1])=[O:3])[CH2:30]1)=[O:10].[NH2:11][c:12]1[c:13]2[cH:14][n:15][nH:16][c:17]2[cH:18][c:19](-[c:20]2[c:21]3[cH:22][cH:23][nH:24][c:25]3[cH:26][cH:27][cH:28]2)[cH:29]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][O:7][CH:8]([C:9](=[O:10])[NH:11][c:12]2[c:13]3[cH:14][n:15][nH:16][c:17]3[cH:18][c:19](-[c:20]3[c:21]4[cH:22][cH:23][nH:24][c:25]4[cH:26][cH:27][cH:28]3)[cH:29]2)[CH2:30]1\"}",
"molecule": {
"id": "qnmygm9i4p9hoqkzif49l9in",
"inchikey": "LRUKXNUIEMBGKI-UHFFFAOYSA-N",
"smiles": "CC(=O)N1CCOC(C(=O)Nc2cc(-c3cccc4[nH]ccc34)cc3[nH]ncc23)C1"
},
"children": [
{
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"moleculeId": "a5zck0c1l3i59eciihkia5w8",
"parentId": "cmisbzx2i01iuzfddjsyelapp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08536169B2;0382;1365644\",\"rsmi\":\"c1ccc(C[O:11][C:9]([CH:8]2[O:7][CH2:6][CH2:5][N:4]([C:2]([CH3:1])=[O:3])[CH2:12]2)=[O:10])cc1>CCO.[Pd]>[CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][O:7][CH:8]([C:9](=[O:10])[OH:11])[CH2:12]1\"}",
"molecule": {
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"smiles": "CC(=O)N1CCOC(C(=O)O)C1"
},
"children": [
{
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"moleculeId": "aff68etau158xmfh75hgfx2f",
"parentId": "cmisbzx2i01ivzfdd4dvgu4nw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08536169B2;0379;1365643\",\"rsmi\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[NH:4]1[CH2:5][CH2:6][O:7][CH:8]([C:9](=[O:10])[O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[CH2:19]1>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][O:7][CH:8]([C:9](=[O:10])[O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[CH2:19]1\"}",
"molecule": {
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"inchikey": "JXEHATHFMXZSHL-UHFFFAOYSA-N",
"smiles": "CC(=O)N1CCOC(C(=O)OCc2ccccc2)C1"
},
"children": [
{
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"moleculeId": "m90p2lk96ygqofdrus740mq1",
"parentId": "cmisbzx2i01ixzfddldatccc3",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
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},
{
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"parentId": "cmisbzx2i01ixzfddldatccc3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08536169B2;0376;1365642\",\"rsmi\":\"CC(C)(C)OC(=O)[N:13]1[CH2:12][CH:11]([C:2](=[O:1])[O:3][CH2:4][c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[O:16][CH2:15][CH2:14]1>C1COCCO1.Cl>[O:1]=[C:2]([O:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1)[CH:11]1[CH2:12][NH:13][CH2:14][CH2:15][O:16]1\"}",
"molecule": {
"id": "lhe3disl623bp746bllcly24",
"inchikey": "KSDSLTGLIGWVHY-UHFFFAOYSA-N",
"smiles": "O=C(OCc1ccccc1)C1CNCCO1"
},
"children": [
{
"id": "cmisbzx2j01j2zfddhux6wutt",
"routeId": "cmisbzx2h01itzfddyaahbtpw",
"moleculeId": "rq61dqcmwkmlg32zmkm1heta",
"parentId": "cmisbzx2j01j1zfddgcbi1aol",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08536169B2;0373;1365641\",\"rsmi\":\"Br[CH2:16][c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][O:11][CH:12]([C:13](=[O:14])[OH:15])[CH2:23]1>CN(C)C=O.ClCCl.O.O=C(O)O.[K+].[K+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][O:11][CH:12]([C:13](=[O:14])[O:15][CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[CH2:23]1\"}",
"molecule": {
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"inchikey": "ZIHWSJMSQSMTOW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCOC(C(=O)OCc2ccccc2)C1"
},
"children": [
{
"id": "cmisbzx2j01j3zfdd0s0jqlpo",
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"moleculeId": "kgxan25tcknnybn1tgn8d2zi",
"parentId": "cmisbzx2j01j2zfddhux6wutt",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
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},
{
"id": "cmisbzx2j01j4zfddpp7qj95u",
"routeId": "cmisbzx2h01itzfddyaahbtpw",
"moleculeId": "i3rez9oktyw3vyhg2sqrvwqg",
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"molecule": {
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"smiles": "CC(C)(C)OC(=O)N1CCOC(C(=O)O)C1"
},
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}
]
}
]
}
]
}
]
},
{
"id": "cmisbzx2i01iwzfddi50azsdn",
"routeId": "cmisbzx2h01itzfddyaahbtpw",
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"parentId": "cmisbzx2i01iuzfddjsyelapp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08536169B2;0370;1365640\",\"rsmi\":\"Br[c:4]1[cH:3][c:2]([NH2:1])[c:16]2[c:15]([cH:14]1)[nH:19][n:18][cH:17]2.CC1(C)OB([c:5]2[c:6]3[cH:7][cH:8][nH:9][c:10]3[cH:11][cH:12][cH:13]2)OC1(C)C>C1COCCO1.ClCCl.ClCCl.Cl[Pd]Cl.O.O=C(O)O.[Fe+2].[Na+].[Na+]>[NH2:1][c:2]1[cH:3][c:4](-[c:5]2[c:6]3[cH:7][cH:8][nH:9][c:10]3[cH:11][cH:12][cH:13]2)[cH:14][c:15]2[c:16]1[cH:17][n:18][nH:19]2\"}",
"molecule": {
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"inchikey": "AIBGZQZEONQZCF-UHFFFAOYSA-N",
"smiles": "Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12"
},
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},
{
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]
}
]
}
}