Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)[C@@H](Cn1cc(CO)nn1)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChiKey
NPPXREMMNBSCRB-MRXNPFEDSA-N
Route Content Hash
181d5ddda48bedd73c7e2937312f0630f79a0e6b799fa44a564033405d6e1115
Route Signature
11eee3b3701481cad1bc88f904a63e99ebad1e673f9420d902bb5c85b9ef2fb8
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": "cmisc00p6042k19ddjh7huklu",
"signature": "11eee3b3701481cad1bc88f904a63e99ebad1e673f9420d902bb5c85b9ef2fb8",
"contentHash": "181d5ddda48bedd73c7e2937312f0630f79a0e6b799fa44a564033405d6e1115",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0avr03qy7qdd44m7oekl",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00227",
"moleculeId": "qcoyouvstexaayuxfb20htvc",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qcoyouvstexaayuxfb20htvc",
"inchikey": "NPPXREMMNBSCRB-MRXNPFEDSA-N",
"smiles": "CC(C)(C)[C@@H](Cn1cc(CO)nn1)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00p7042l19ddyfa7fgsq",
"routeId": "cmisc00p6042k19ddjh7huklu",
"moleculeId": "qcoyouvstexaayuxfb20htvc",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150191468A1;0574;1720401\",\"rsmi\":\"Cc1ccc(S(=O)(=O)[n:20]2[cH:19][c:18](-[c:17]3[n:16][c:15]([NH:14][C@@H:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[CH2:6][n:7]4[cH:8][c:9]([CH2:10][OH:11])[n:12][n:13]4)[c:30]([F:31])[cH:29][n:28]3)[c:27]3[c:21]2[n:22][cH:23][c:24]([F:25])[cH:26]3)cc1>C1CCOC1.CCOC(C)=O.CO.Cl.N.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[C@@H:5]([CH2:6][n:7]1[cH:8][c:9]([CH2:10][OH:11])[n:12][n:13]1)[NH:14][c:15]1[n:16][c:17](-[c:18]2[cH:19][nH:20][c:21]3[n:22][cH:23][c:24]([F:25])[cH:26][c:27]23)[n:28][cH:29][c:30]1[F:31]\"}",
"molecule": {
"id": "qcoyouvstexaayuxfb20htvc",
"inchikey": "NPPXREMMNBSCRB-MRXNPFEDSA-N",
"smiles": "CC(C)(C)[C@@H](Cn1cc(CO)nn1)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150191468A1;0573;1720400\",\"rsmi\":\"CC1(C)OB([c:11]2[cH:10][n:9]([S:6]([c:5]3[cH:4][cH:3][c:2]([CH3:1])[cH:41][cH:40]3)(=[O:7])=[O:8])[c:39]3[c:33]2[cH:34][c:35]([F:36])[cH:37][n:38]3)OC1(C)C.Cl[c:12]1[n:13][cH:14][c:15]([F:16])[c:17]([NH:18][C@H:19]([CH2:20][n:21]2[cH:22][c:23]([CH2:24][OH:25])[n:26][n:27]2)[C:28]([CH3:29])([CH3:30])[CH3:31])[n:32]1>CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=P(O)(O)O.OCc1c[nH]nn1.[K+].[K+].[K+].[Pd].[Pd]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[n:9]2[cH:10][c:11](-[c:12]3[n:13][cH:14][c:15]([F:16])[c:17]([NH:18][C@H:19]([CH2:20][n:21]4[cH:22][c:23]([CH2:24][OH:25])[n:26][n:27]4)[C:28]([CH3:29])([CH3:30])[CH3:31])[n:32]3)[c:33]3[cH:34][c:35]([F:36])[cH:37][n:38][c:39]23)[cH:40][cH:41]1\"}",
"molecule": {
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"inchikey": "WFMDZUJKUIVLSC-HSZRJFAPSA-N",
"smiles": "Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](Cn4cc(CO)nn4)C(C)(C)C)n3)c3cc(F)cnc32)cc1"
},
"children": [
{
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20150191468A1;0571;1720399\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[C@@H:5]([CH2:6][N:7]=[N+:13]=[N-:12])[NH:14][c:15]1[n:16][c:17]([Cl:18])[n:19][cH:20][c:21]1[F:22].[CH:8]#[C:9][CH2:10][OH:11]>C1CCOC1.Cc1ccccc1>[CH3:1][C:2]([CH3:3])([CH3:4])[C@@H:5]([CH2:6][n:7]1[cH:8][c:9]([CH2:10][OH:11])[n:12][n:13]1)[NH:14][c:15]1[n:16][c:17]([Cl:18])[n:19][cH:20][c:21]1[F:22]\"}",
"molecule": {
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"inchikey": "VPKDTUDXPIBTEJ-SNVBAGLBSA-N",
"smiles": "CC(C)(C)[C@@H](Cn1cc(CO)nn1)Nc1nc(Cl)ncc1F"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "TVDSBUOJIPERQY-UHFFFAOYSA-N",
"smiles": "C#CCO"
},
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},
{
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"routeId": "cmisc00p6042k19ddjh7huklu",
"moleculeId": "e48hwretqrpas0my0lr6yw12",
"parentId": "cmisc00p7042n19ddqqclclb7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150191468A1;0570;1720398\",\"rsmi\":\"CS(=O)(=O)O[CH2:6][C@H:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[NH:10][c:11]1[n:12][c:13]([Cl:14])[n:15][cH:16][c:17]1[F:18].[N-:7]=[N+:8]=[N-:9]>CN(C)C=O.O.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[C@@H:5]([CH2:6][N:7]=[N+:8]=[N-:9])[NH:10][c:11]1[n:12][c:13]([Cl:14])[n:15][cH:16][c:17]1[F:18]\"}",
"molecule": {
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"inchikey": "USVZJRWCICBJSK-SSDOTTSWSA-N",
"smiles": "CC(C)(C)[C@@H](CN=[N+]=[N-])Nc1nc(Cl)ncc1F"
},
"children": [
{
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"metadata": "{\"ID\":\"US20150191468A1;0408;1720315\",\"rsmi\":\"Cl[S:8]([CH3:9])(=[O:10])=[O:11].[CH3:1][C:2]([CH3:3])([CH3:4])[C@@H:5]([CH2:6][OH:7])[NH:12][c:13]1[n:14][c:15]([Cl:16])[n:17][cH:18][c:19]1[F:20]>CCN(CC)CC.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[C@@H:5]([CH2:6][O:7][S:8]([CH3:9])(=[O:10])=[O:11])[NH:12][c:13]1[n:14][c:15]([Cl:16])[n:17][cH:18][c:19]1[F:20]\"}",
"molecule": {
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},
"children": [
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{
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{
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{
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{
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}
}