Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1nc(-c2ccc(OC(F)(F)F)cc2)cc1CCOc1cccc(OC(C)(C)C(=O)O)c1
InChiKey
HNKDJBPKLSQMJR-UHFFFAOYSA-N
Route Content Hash
d830eaf4da86d2f8623aa9ec72fd6780c4aa9c9da0ad8aad342480dd6d116129
Route Signature
13af5945b5260b5c4a7d7f98af40b5cbf5821a3cb2a9e1b46d7d59c10ca9469f
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": "cmisc0ayg042a7qdd71xl8q8j",
"signature": "13af5945b5260b5c4a7d7f98af40b5cbf5821a3cb2a9e1b46d7d59c10ca9469f",
"contentHash": "d830eaf4da86d2f8623aa9ec72fd6780c4aa9c9da0ad8aad342480dd6d116129",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0ayg04297qddxpdkfo3s",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01375",
"moleculeId": "b3r5vf52bdpprjjxasfbgonw",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "b3r5vf52bdpprjjxasfbgonw",
"inchikey": "HNKDJBPKLSQMJR-UHFFFAOYSA-N",
"smiles": "Cn1nc(-c2ccc(OC(F)(F)F)cc2)cc1CCOc1cccc(OC(C)(C)C(=O)O)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc0ayg042a7qdd71xl8q8j",
"moleculeId": "b3r5vf52bdpprjjxasfbgonw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110237640A1;0179;1109206\",\"rsmi\":\"CC[O:32][C:30]([C:27]([O:26][c:25]1[cH:24][cH:23][cH:22][c:21]([O:20][CH2:19][CH2:18][c:17]2[n:2]([CH3:1])[n:3][c:4](-[c:5]3[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]3)[cH:16]2)[cH:33]1)([CH3:28])[CH3:29])=[O:31]>[Li+].O>[CH3:1][n:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16][c:17]1[CH2:18][CH2:19][O:20][c:21]1[cH:22][cH:23][cH:24][c:25]([O:26][C:27]([CH3:28])([CH3:29])[C:30](=[O:31])[OH:32])[cH:33]1\"}",
"molecule": {
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"smiles": "Cn1nc(-c2ccc(OC(F)(F)F)cc2)cc1CCOc1cccc(OC(C)(C)C(=O)O)c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20110237640A1;0177;1109205\",\"rsmi\":\"O[c:12]1[cH:11][c:10]([O:9][C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])([CH3:7])[CH3:8])[cH:35][cH:34][cH:33]1.[OH:13][CH2:14][CH2:15][c:16]1[cH:17][c:18](-[c:19]2[cH:20][cH:21][c:22]([O:23][C:24]([F:25])([F:26])[F:27])[cH:28][cH:29]2)[n:30][n:31]1[CH3:32]>CC(C)(C)OC(=O)N=NC(=O)OC(C)(C)C.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]([CH3:7])([CH3:8])[O:9][c:10]1[cH:11][c:12]([O:13][CH2:14][CH2:15][c:16]2[cH:17][c:18](-[c:19]3[cH:20][cH:21][c:22]([O:23][C:24]([F:25])([F:26])[F:27])[cH:28][cH:29]3)[n:30][n:31]2[CH3:32])[cH:33][cH:34][cH:35]1\"}",
"molecule": {
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"inchikey": "PCHWZVRQPBVBIM-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)(C)Oc1cccc(OCCc2cc(-c3ccc(OC(F)(F)F)cc3)nn2C)c1"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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},
{
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"metadata": "{\"ID\":\"US20110237640A1;0171;1109202\",\"rsmi\":\"O=[C:19]([CH2:18][c:17]1[n:2]([CH3:1])[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16]1)[OH:20]>C1CCOC1>[CH3:1][n:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16][c:17]1[CH2:18][CH2:19][OH:20]\"}",
"molecule": {
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"inchikey": "DWHRWUXWZXNTLG-UHFFFAOYSA-N",
"smiles": "Cn1nc(-c2ccc(OC(F)(F)F)cc2)cc1CCO"
},
"children": [
{
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"metadata": "{\"ID\":\"US20110237640A1;0169;1109201\",\"rsmi\":\"CC[OH:21].N#[C:19][CH2:18][c:17]1[n:2]([CH3:1])[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16]1.[OH2:20]>Cl.[Na+].O>[CH3:1][n:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16][c:17]1[CH2:18][C:19](=[O:20])[OH:21]\"}",
"molecule": {
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"inchikey": "BYCJSAQIYILTJZ-UHFFFAOYSA-N",
"smiles": "Cn1nc(-c2ccc(OC(F)(F)F)cc2)cc1CC(=O)O"
},
"children": [
{
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{
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"metadata": "{\"ID\":\"US20110237640A1;0167;1109200\",\"rsmi\":\"C[C:19]#[N:20].Cl[CH2:18][c:17]1[n:2]([CH3:1])[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16]1>CCCC[N+](CCCC)(CCCC)CCCC.CCOC(C)=O.O=C(O)O.C#N.[Na+]>[CH3:1][n:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16][c:17]1[CH2:18][C:19]#[N:20]\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US20110237640A1;0165;1109199\",\"rsmi\":\"O=S(Cl)[Cl:19].O[CH2:18][c:17]1[n:2]([CH3:1])[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16]1>ClC(Cl)Cl>[CH3:1][n:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16][c:17]1[CH2:18][Cl:19]\"}",
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{
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{
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}
}