Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(F)CN1CCC(COc2cnc(-c3ccc(C(=O)N4CCC[C@H]4C(N)=O)c(F)c3)cn2)CC1
InChiKey
HGSGLRBWSKNWPL-QFIPXVFZSA-N
Route Content Hash
4b85182105ecdb5d72b7fa958e73a13b516b6721ff11bc9fc0904d4eb3f64c04
Route Signature
d27d8d8f2fda05899dcb4f54e47a66fe0466d6ea3bb347f323e33b50f5e83af7
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ais02bm7qddcbc0attk",
"signature": "d27d8d8f2fda05899dcb4f54e47a66fe0466d6ea3bb347f323e33b50f5e83af7",
"contentHash": "4b85182105ecdb5d72b7fa958e73a13b516b6721ff11bc9fc0904d4eb3f64c04",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ais02bl7qddyext5gay",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00698",
"moleculeId": "g3jx54tl7qdv988fxuso764x",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "g3jx54tl7qdv988fxuso764x",
"inchikey": "HGSGLRBWSKNWPL-QFIPXVFZSA-N",
"smiles": "CC(C)(F)CN1CCC(COc2cnc(-c3ccc(C(=O)N4CCC[C@H]4C(N)=O)c(F)c3)cn2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ait02bn7qdd5xy6jb40",
"routeId": "cmisc0ais02bm7qddcbc0attk",
"moleculeId": "g3jx54tl7qdv988fxuso764x",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150166480A1;1006;1708438\",\"rsmi\":\"O[C:21]([c:20]1[c:18]([F:19])[cH:17][c:16](-[c:15]2[n:14][cH:13][c:12]([O:11][CH2:10][CH:9]3[CH2:8][CH2:7][N:6]([CH2:5][C:2]([CH3:1])([CH3:3])[F:4])[CH2:36][CH2:35]3)[n:34][cH:33]2)[cH:32][cH:31]1)=[O:22].[NH:23]1[CH2:24][CH2:25][CH2:26][C@H:27]1[C:28]([NH2:29])=[O:30]>CCN(C(C)C)C(C)C.ClCCCl.ClCCl.O.On1nnc2ccccc21>[CH3:1][C:2]([CH3:3])([F:4])[CH2:5][N:6]1[CH2:7][CH2:8][CH:9]([CH2:10][O:11][c:12]2[cH:13][n:14][c:15](-[c:16]3[cH:17][c:18]([F:19])[c:20]([C:21](=[O:22])[N:23]4[CH2:24][CH2:25][CH2:26][C@H:27]4[C:28]([NH2:29])=[O:30])[cH:31][cH:32]3)[cH:33][n:34]2)[CH2:35][CH2:36]1\"}",
"molecule": {
"id": "g3jx54tl7qdv988fxuso764x",
"inchikey": "HGSGLRBWSKNWPL-QFIPXVFZSA-N",
"smiles": "CC(C)(F)CN1CCC(COc2cnc(-c3ccc(C(=O)N4CCC[C@H]4C(N)=O)c(F)c3)cn2)CC1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150166480A1;1005;1708437\",\"rsmi\":\"CC[O:23][C:21]([c:20]1[c:18]([F:19])[cH:17][c:16](-[c:15]2[n:14][cH:13][c:12]([O:11][CH2:10][CH:9]3[CH2:8][CH2:7][N:6]([CH2:5][C:2]([CH3:1])([CH3:3])[F:4])[CH2:29][CH2:28]3)[n:27][cH:26]2)[cH:25][cH:24]1)=[O:22]>C1CCOC1.O.O.[Li]O>[CH3:1][C:2]([CH3:3])([F:4])[CH2:5][N:6]1[CH2:7][CH2:8][CH:9]([CH2:10][O:11][c:12]2[cH:13][n:14][c:15](-[c:16]3[cH:17][c:18]([F:19])[c:20]([C:21](=[O:22])[OH:23])[cH:24][cH:25]3)[cH:26][n:27]2)[CH2:28][CH2:29]1\"}",
"molecule": {
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"inchikey": "UJGVBIGKMPUEPH-UHFFFAOYSA-N",
"smiles": "CC(C)(F)CN1CCC(COc2cnc(-c3ccc(C(=O)O)c(F)c3)cn2)CC1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20150166480A1;1004;1708436\",\"rsmi\":\"I[c:11]1[n:12][cH:13][c:14]([O:15][CH2:16][CH:17]2[CH2:18][CH2:19][N:20]([CH2:21][C:22]([CH3:23])([CH3:24])[F:25])[CH2:26][CH2:27]2)[n:28][cH:29]1.OB(O)[c:10]1[cH:9][c:7]([F:8])[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:31][cH:30]1>COCCOC.Cl[Pd]Cl.O.O=C(O)O.[Cs+].[Cs+].[Fe+2]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([F:8])[cH:9][c:10](-[c:11]2[n:12][cH:13][c:14]([O:15][CH2:16][CH:17]3[CH2:18][CH2:19][N:20]([CH2:21][C:22]([CH3:23])([CH3:24])[F:25])[CH2:26][CH2:27]3)[n:28][cH:29]2)[cH:30][cH:31]1\"}",
"molecule": {
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"smiles": "CCOC(=O)c1ccc(-c2cnc(OCC3CCN(CC(C)(C)F)CC3)cn2)cc1F"
},
"children": [
{
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"metadata": "{\"ID\":\"US20150166480A1;1003;1708435\",\"rsmi\":\"CCN(CC)S(F)(F)[F:4].O[C:2]([CH3:1])([CH3:3])[CH2:5][N:6]1[CH2:7][CH2:8][CH:9]([CH2:10][O:11][c:12]2[n:13][cH:14][c:15]([I:16])[n:17][cH:18]2)[CH2:19][CH2:20]1>ClCCl.O>[CH3:1][C:2]([CH3:3])([F:4])[CH2:5][N:6]1[CH2:7][CH2:8][CH:9]([CH2:10][O:11][c:12]2[n:13][cH:14][c:15]([I:16])[n:17][cH:18]2)[CH2:19][CH2:20]1\"}",
"molecule": {
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"inchikey": "RNQYLWMFXAMEOB-UHFFFAOYSA-N",
"smiles": "CC(C)(F)CN1CCC(COc2cnc(I)cn2)CC1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20150166480A1;1002;1708434\",\"rsmi\":\"[CH3:1][C:2]1([CH3:3])[O:4][CH2:5]1.[NH:6]1[CH2:7][CH2:8][CH:9]([CH2:10][O:11][c:12]2[n:13][cH:14][c:15]([I:16])[n:17][cH:18]2)[CH2:19][CH2:20]1>CCO.Cl.O.O=C(O)O.[K+].[K+]>[CH3:1][C:2]([CH3:3])([OH:4])[CH2:5][N:6]1[CH2:7][CH2:8][CH:9]([CH2:10][O:11][c:12]2[n:13][cH:14][c:15]([I:16])[n:17][cH:18]2)[CH2:19][CH2:20]1\"}",
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"smiles": "CC1(C)CO1"
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{
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{
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{
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}