Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(N[C@@H](Cc1ccc(CCCc2ccc3c(n2)NCCC3)cn1)C(=O)O)c1sccc1Cl
InChiKey
VLTVNWVNGATTHN-FQEVSTJZSA-N
Route Content Hash
0904e1ac4ea0d19574eb2c8da5f99cf27575a1f6e66a0f95b53a30786839e61a
Route Signature
00a30e44dbbdb7b4e8f63652f4f2a0484496b6fa9e7c71e02ff1b5bd32c0eb10
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": "cmisc0azu04827qddqvfiv0bx",
"signature": "00a30e44dbbdb7b4e8f63652f4f2a0484496b6fa9e7c71e02ff1b5bd32c0eb10",
"contentHash": "0904e1ac4ea0d19574eb2c8da5f99cf27575a1f6e66a0f95b53a30786839e61a",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0azu04817qdd0wjmp744",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00337",
"moleculeId": "dd452b9kihb3dhrrpono6vt5",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "dd452b9kihb3dhrrpono6vt5",
"inchikey": "VLTVNWVNGATTHN-FQEVSTJZSA-N",
"smiles": "O=C(N[C@@H](Cc1ccc(CCCc2ccc3c(n2)NCCC3)cn1)C(=O)O)c1sccc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0azv04837qddo6mnb6xt",
"routeId": "cmisc0azu04827qddqvfiv0bx",
"moleculeId": "dd452b9kihb3dhrrpono6vt5",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090062267A1;0911;675225\",\"rsmi\":\"C[O:27][C:25]([C@@H:4]([NH2:3])[CH2:5][c:6]1[n:7][cH:8][c:9]([CH2:10][CH2:11][CH2:12][c:13]2[n:14][c:15]3[c:16]([cH:17][cH:18]2)[CH2:19][CH2:20][CH2:21][NH:22]3)[cH:23][cH:24]1)=[O:26].O[C:2](=[O:1])[c:28]1[c:29]([Cl:30])[cH:31][cH:32][s:33]1>CCN=C=NCCCN(C)C.CN(C)C=O.ClCCl.O=PO.[Na+].O>[O:1]=[C:2]([NH:3][C@@H:4]([CH2:5][c:6]1[n:7][cH:8][c:9]([CH2:10][CH2:11][CH2:12][c:13]2[n:14][c:15]3[c:16]([cH:17][cH:18]2)[CH2:19][CH2:20][CH2:21][NH:22]3)[cH:23][cH:24]1)[C:25](=[O:26])[OH:27])[c:28]1[c:29]([Cl:30])[cH:31][cH:32][s:33]1\"}",
"molecule": {
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"inchikey": "VLTVNWVNGATTHN-FQEVSTJZSA-N",
"smiles": "O=C(N[C@@H](Cc1ccc(CCCc2ccc3c(n2)NCCC3)cn1)C(=O)O)c1sccc1Cl"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090062267A1;0918;675231\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:6][C@H:5]([C:3]([O:2][CH3:1])=[O:4])[CH2:7][c:8]1[n:9][cH:10][c:11]([CH2:12][CH2:13][CH2:14][c:15]2[n:16][c:17]3[c:18]([cH:19][cH:20]2)[CH2:21][CH2:22][CH2:23][NH:24]3)[cH:25][cH:26]1>O=C(O)C(F)(F)F>[CH3:1][O:2][C:3](=[O:4])[C@@H:5]([NH2:6])[CH2:7][c:8]1[n:9][cH:10][c:11]([CH2:12][CH2:13][CH2:14][c:15]2[n:16][c:17]3[c:18]([cH:19][cH:20]2)[CH2:21][CH2:22][CH2:23][NH:24]3)[cH:25][cH:26]1\"}",
"molecule": {
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"inchikey": "HHJDAFVUYGIHRM-SFHVURJKSA-N",
"smiles": "COC(=O)[C@@H](N)Cc1ccc(CCCc2ccc3c(n2)NCCC3)cn1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20090062267A1;0917;675230\",\"rsmi\":\"[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH2:6][c:7]1[n:8][cH:9][c:10]([CH2:11][CH2:12][CH2:13][c:14]2[n:15][c:16]3[c:17]([cH:18][cH:19]2)[cH:20][cH:21][cH:22][n:23]3)[cH:24][cH:25]1)[NH:26][C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33]>CCO.[Pd]>[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH2:6][c:7]1[n:8][cH:9][c:10]([CH2:11][CH2:12][CH2:13][c:14]2[n:15][c:16]3[c:17]([cH:18][cH:19]2)[CH2:20][CH2:21][CH2:22][NH:23]3)[cH:24][cH:25]1)[NH:26][C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33]\"}",
"molecule": {
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"smiles": "COC(=O)[C@H](Cc1ccc(CCCc2ccc3c(n2)NCCC3)cn1)NC(=O)OC(C)(C)C"
},
"children": [
{
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"moleculeId": "ncyrh1j8m65kqgf814z0ofon",
"parentId": "cmisc0azw04867qddcjwu3ljh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090062267A1;0916;675229\",\"rsmi\":\"O=[C:14]([CH2:13][CH2:12][CH2:11][c:10]1[cH:9][n:8][c:7]([CH2:6][C@@H:5]([C:3]([O:2][CH3:1])=[O:4])[NH:26][C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33])[cH:25][cH:24]1)[CH3:23].O=[CH:22][c:21]1[c:16]([NH2:15])[n:17][cH:18][cH:19][cH:20]1>CCO.O=C(O)[C@@H]1CCCN1>[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH2:6][c:7]1[n:8][cH:9][c:10]([CH2:11][CH2:12][CH2:13][c:14]2[n:15][c:16]3[n:17][cH:18][cH:19][cH:20][c:21]3[cH:22][cH:23]2)[cH:24][cH:25]1)[NH:26][C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33]\"}",
"molecule": {
"id": "ncyrh1j8m65kqgf814z0ofon",
"inchikey": "FJWJXDJYCFDAIC-NRFANRHFSA-N",
"smiles": "COC(=O)[C@H](Cc1ccc(CCCc2ccc3cccnc3n2)cn1)NC(=O)OC(C)(C)C"
},
"children": [
{
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"metadata": "{\"ID\":\"US20090062267A1;0915;675228\",\"rsmi\":\"[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH2:6][c:7]1[n:8][cH:9][c:10]([CH2:11][CH2:12][CH2:13][CH:14]([CH3:15])[OH:16])[cH:17][cH:18]1)[NH:19][C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26]>O=[Cr](=O)(O)O[Cr](=O)(=O)O.c1ccncc1.c1ccncc1>[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH2:6][c:7]1[n:8][cH:9][c:10]([CH2:11][CH2:12][CH2:13][C:14]([CH3:15])=[O:16])[cH:17][cH:18]1)[NH:19][C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26]\"}",
"molecule": {
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"inchikey": "YSXPLBWKAAKPTH-INIZCTEOSA-N",
"smiles": "COC(=O)[C@H](Cc1ccc(CCCC(C)=O)cn1)NC(=O)OC(C)(C)C"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090062267A1;0914;675227\",\"rsmi\":\"[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH2:6][c:7]1[n:8][cH:9][c:10]([C:11]#[C:12][CH2:13][CH:14]([CH3:15])[OH:16])[cH:17][cH:18]1)[NH:19][C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26]>CO.[Pd]>[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH2:6][c:7]1[n:8][cH:9][c:10]([CH2:11][CH2:12][CH2:13][CH:14]([CH3:15])[OH:16])[cH:17][cH:18]1)[NH:19][C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26]\"}",
"molecule": {
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"smiles": "COC(=O)[C@H](Cc1ccc(CCCC(C)O)cn1)NC(=O)OC(C)(C)C"
},
"children": [
{
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"metadata": "{\"ID\":\"US20090062267A1;0913;675226\",\"rsmi\":\"Br[c:10]1[cH:9][n:8][c:7]([CH2:6][C@@H:5]([C:3]([O:2][CH3:1])=[O:4])[NH:19][C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26])[cH:18][cH:17]1.[CH:11]#[C:12][CH2:13][CH:14]([CH3:15])[OH:16]>CN(C)C=O.Cl[Pd]Cl.[Cu]I.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH2:6][c:7]1[n:8][cH:9][c:10]([C:11]#[C:12][CH2:13][CH:14]([CH3:15])[OH:16])[cH:17][cH:18]1)[NH:19][C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26]\"}",
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{
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},
{
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{
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}