Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cnc(NC(=O)c2cc(Oc3ncc(C(=O)N4CCC4)cc3Cl)cc(O[C@@H](C)CO)c2)cn1
InChiKey
YIYSJXYVLTVOGL-HNNXBMFYSA-N
Route Content Hash
62585ab98579ed59455794e193cfc29127310004c20516fee54ee54cc7882f1a
Route Signature
c14f8c5b52beea4c9f9801d1e968ceb6c18e324ba24d553cf37f878d407a252c
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0azl046x7qddi55q1hln",
"signature": "c14f8c5b52beea4c9f9801d1e968ceb6c18e324ba24d553cf37f878d407a252c",
"contentHash": "62585ab98579ed59455794e193cfc29127310004c20516fee54ee54cc7882f1a",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0azl046w7qddjgn42gf0",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00673",
"moleculeId": "ztmbw5vypyan3a9v01bz3akk",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ztmbw5vypyan3a9v01bz3akk",
"inchikey": "YIYSJXYVLTVOGL-HNNXBMFYSA-N",
"smiles": "Cc1cnc(NC(=O)c2cc(Oc3ncc(C(=O)N4CCC4)cc3Cl)cc(O[C@@H](C)CO)c2)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0azm046y7qddyoutpxqf",
"routeId": "cmisc0azl046x7qddi55q1hln",
"moleculeId": "ztmbw5vypyan3a9v01bz3akk",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07977328B2;1029;1092171\",\"rsmi\":\"CC(C)(C)[Si](C)(C)[O:32][CH2:31][C@@H:29]([O:28][c:27]1[cH:26][c:11]([O:12][c:13]2[n:14][cH:15][c:16]([C:17](=[O:18])[N:19]3[CH2:20][CH2:21][CH2:22]3)[cH:23][c:24]2[Cl:25])[cH:10][c:9]([C:7]([NH:6][c:5]2[n:4][cH:3][c:2]([CH3:1])[n:35][cH:34]2)=[O:8])[cH:33]1)[CH3:30]>CO.Cl>[CH3:1][c:2]1[cH:3][n:4][c:5]([NH:6][C:7](=[O:8])[c:9]2[cH:10][c:11]([O:12][c:13]3[n:14][cH:15][c:16]([C:17](=[O:18])[N:19]4[CH2:20][CH2:21][CH2:22]4)[cH:23][c:24]3[Cl:25])[cH:26][c:27]([O:28][C@@H:29]([CH3:30])[CH2:31][OH:32])[cH:33]2)[cH:34][n:35]1\"}",
"molecule": {
"id": "ztmbw5vypyan3a9v01bz3akk",
"inchikey": "YIYSJXYVLTVOGL-HNNXBMFYSA-N",
"smiles": "Cc1cnc(NC(=O)c2cc(Oc3ncc(C(=O)N4CCC4)cc3Cl)cc(O[C@@H](C)CO)c2)cn1"
},
"children": [
{
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"moleculeId": "auu9678lr3v6qpgh869uubml",
"parentId": "cmisc0azm046y7qddyoutpxqf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07977328B2;1035;1092172\",\"rsmi\":\"O[C:7](=[O:8])[c:9]1[cH:10][c:11]([O:12][c:13]2[n:14][cH:15][c:16]([C:17](=[O:18])[N:19]3[CH2:20][CH2:21][CH2:22]3)[cH:23][c:24]2[Cl:25])[cH:26][c:27]([O:28][C@@H:29]([CH3:30])[CH2:31][O:32][Si:33]([CH3:34])([CH3:35])[C:36]([CH3:37])([CH3:38])[CH3:39])[cH:40]1.[CH3:1][c:2]1[cH:3][n:4][c:5]([NH2:6])[cH:41][n:42]1>CC(C)=C(Cl)N(C)C.ClCCl.c1ccncc1>[CH3:1][c:2]1[cH:3][n:4][c:5]([NH:6][C:7](=[O:8])[c:9]2[cH:10][c:11]([O:12][c:13]3[n:14][cH:15][c:16]([C:17](=[O:18])[N:19]4[CH2:20][CH2:21][CH2:22]4)[cH:23][c:24]3[Cl:25])[cH:26][c:27]([O:28][C@@H:29]([CH3:30])[CH2:31][O:32][Si:33]([CH3:34])([CH3:35])[C:36]([CH3:37])([CH3:38])[CH3:39])[cH:40]2)[cH:41][n:42]1\"}",
"molecule": {
"id": "auu9678lr3v6qpgh869uubml",
"inchikey": "QZRMOZSMUDTFMN-FQEVSTJZSA-N",
"smiles": "Cc1cnc(NC(=O)c2cc(Oc3ncc(C(=O)N4CCC4)cc3Cl)cc(O[C@@H](C)CO[Si](C)(C)C(C)(C)C)c2)cn1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07977328B2;1041;1092173\",\"rsmi\":\"Cl[Si:5]([CH3:6])([CH3:7])[C:8]([CH3:9])([CH3:10])[CH3:11].[CH3:1][C@@H:2]([CH2:3][OH:4])[O:12][c:13]1[cH:14][c:15]([C:16](=[O:17])[OH:18])[cH:19][c:20]([O:21][c:22]2[n:23][cH:24][c:25]([C:26](=[O:27])[N:28]3[CH2:29][CH2:30][CH2:31]3)[cH:32][c:33]2[Cl:34])[cH:35]1>C1CCC2=NCCCN2CC1.CC#N>[CH3:1][C@@H:2]([CH2:3][O:4][Si:5]([CH3:6])([CH3:7])[C:8]([CH3:9])([CH3:10])[CH3:11])[O:12][c:13]1[cH:14][c:15]([C:16](=[O:17])[OH:18])[cH:19][c:20]([O:21][c:22]2[n:23][cH:24][c:25]([C:26](=[O:27])[N:28]3[CH2:29][CH2:30][CH2:31]3)[cH:32][c:33]2[Cl:34])[cH:35]1\"}",
"molecule": {
"id": "gzqqzdly5qzpb8wdjrjeddcg",
"inchikey": "IQWMPBBEBHQBIQ-INIZCTEOSA-N",
"smiles": "C[C@@H](CO[Si](C)(C)C(C)(C)C)Oc1cc(Oc2ncc(C(=O)N3CCC3)cc2Cl)cc(C(=O)O)c1"
},
"children": [
{
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"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisc0azm04707qdd0hk4n96v",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisc0azn04737qddit6ksc53",
"routeId": "cmisc0azl046x7qddi55q1hln",
"moleculeId": "rvkxhkfyn3o7c2m8wy5f08ox",
"parentId": "cmisc0azm04707qdd0hk4n96v",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07977328B2;1044;1092174\",\"rsmi\":\"C[O:11][C:9]([c:8]1[cH:7][c:6]([O:5][C@@H:2]([CH3:1])[CH2:3][OH:4])[cH:28][c:13]([O:14][c:15]2[n:16][cH:17][c:18]([C:19](=[O:20])[N:21]3[CH2:22][CH2:23][CH2:24]3)[cH:25][c:26]2[Cl:27])[cH:12]1)=[O:10]>C1CCOC1.O.O.[Li+].O>[CH3:1][C@@H:2]([CH2:3][OH:4])[O:5][c:6]1[cH:7][c:8]([C:9](=[O:10])[OH:11])[cH:12][c:13]([O:14][c:15]2[n:16][cH:17][c:18]([C:19](=[O:20])[N:21]3[CH2:22][CH2:23][CH2:24]3)[cH:25][c:26]2[Cl:27])[cH:28]1\"}",
"molecule": {
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"inchikey": "BQDFUPTZFLUBTQ-NSHDSACASA-N",
"smiles": "C[C@@H](CO)Oc1cc(Oc2ncc(C(=O)N3CCC3)cc2Cl)cc(C(=O)O)c1"
},
"children": [
{
"id": "cmisc0azn04747qdd63j6krd4",
"routeId": "cmisc0azl046x7qddi55q1hln",
"moleculeId": "le01z3ld9htdzdxecq75uc81",
"parentId": "cmisc0azn04737qddit6ksc53",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07977328B2;1047;1092175\",\"rsmi\":\"Cl[c:9]1[n:10][cH:11][c:12]([C:13](=[O:14])[N:15]2[CH2:16][CH2:17][CH2:18]2)[cH:19][c:20]1[Cl:21].[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([OH:8])[cH:22][c:23]([O:24][C@@H:25]([CH3:26])[CH2:27][OH:28])[cH:29]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([O:8][c:9]2[n:10][cH:11][c:12]([C:13](=[O:14])[N:15]3[CH2:16][CH2:17][CH2:18]3)[cH:19][c:20]2[Cl:21])[cH:22][c:23]([O:24][C@@H:25]([CH3:26])[CH2:27][OH:28])[cH:29]1\"}",
"molecule": {
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"smiles": "COC(=O)c1cc(Oc2ncc(C(=O)N3CCC3)cc2Cl)cc(O[C@@H](C)CO)c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US07977328B2;0625;1092083\",\"rsmi\":\"C[O:15][CH2:14][C@@H:12]([O:11][c:10]1[cH:9][c:7]([OH:8])[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:16]1)[CH3:13]>CC#N.CO.C[Si](C)(C)I.O.O.O.O.O.O=C(O)O.O=S(O)(O)=S.[Na+].[Na+].[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([OH:8])[cH:9][c:10]([O:11][C@@H:12]([CH3:13])[CH2:14][OH:15])[cH:16]1\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US07977328B2;0628;1092084\",\"rsmi\":\"c1ccc(C[O:16][c:15]2[cH:14][c:9]([C:10](=[O:11])[O:12][CH3:13])[cH:8][c:7]([O:6][C@H:4]([CH2:3][O:2][CH3:1])[CH3:5])[cH:17]2)cc1>C1CCOC1>[CH3:1][O:2][CH2:3][C@H:4]([CH3:5])[O:6][c:7]1[cH:8][c:9]([C:10](=[O:11])[O:12][CH3:13])[cH:14][c:15]([OH:16])[cH:17]1\"}",
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"molecule": {
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"smiles": "COC[C@H](C)Oc1cc(OCc2ccccc2)cc(C(=O)OC)c1"
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{
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"molecule": {
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{
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]
}
}