Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(NCCOc1ccc(CC(Oc2ccccc2)C(=O)O)cc1)c1ccc(-c2ccccc2)cc1
InChiKey
PHHILQDWMIGNKB-UHFFFAOYSA-N
Route Content Hash
a258657425d5a77780ffae21abbc2d7462552155a4170b4fb7ec63348b64f438
Route Signature
bed159ba0b9fb089fb676eae19c15a8556ff4d9c949ec284493d561c2b025aa3
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": "cmisc0awd03t47qddj74np6r2",
"signature": "bed159ba0b9fb089fb676eae19c15a8556ff4d9c949ec284493d561c2b025aa3",
"contentHash": "a258657425d5a77780ffae21abbc2d7462552155a4170b4fb7ec63348b64f438",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0awd03t37qdd4z529q8v",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00420",
"moleculeId": "pw385rqoc237wwas4moed4ul",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "pw385rqoc237wwas4moed4ul",
"inchikey": "PHHILQDWMIGNKB-UHFFFAOYSA-N",
"smiles": "O=C(NCCOc1ccc(CC(Oc2ccccc2)C(=O)O)cc1)c1ccc(-c2ccccc2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0awe03t57qddxh73idr0",
"routeId": "cmisc0awd03t47qddj74np6r2",
"moleculeId": "pw385rqoc237wwas4moed4ul",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040006141A1;0966;123376\",\"rsmi\":\"CC[O:22][C:20]([CH:12]([CH2:11][c:10]1[cH:9][cH:8][c:7]([O:6][CH2:5][CH2:4][NH:3][C:2](=[O:1])[c:25]2[cH:26][cH:27][c:28](-[c:29]3[cH:30][cH:31][cH:32][cH:33][cH:34]3)[cH:35][cH:36]2)[cH:24][cH:23]1)[O:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1)=[O:21]>[Na+].O>[O:1]=[C:2]([NH:3][CH2:4][CH2:5][O:6][c:7]1[cH:8][cH:9][c:10]([CH2:11][CH:12]([O:13][c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[C:20](=[O:21])[OH:22])[cH:23][cH:24]1)[c:25]1[cH:26][cH:27][c:28](-[c:29]2[cH:30][cH:31][cH:32][cH:33][cH:34]2)[cH:35][cH:36]1\"}",
"molecule": {
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"inchikey": "PHHILQDWMIGNKB-UHFFFAOYSA-N",
"smiles": "O=C(NCCOc1ccc(CC(Oc2ccccc2)C(=O)O)cc1)c1ccc(-c2ccccc2)cc1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040006141A1;0963;123375\",\"rsmi\":\"O[C:16](=[O:17])[c:18]1[cH:19][cH:20][c:21](-[c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[cH:28][cH:29]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH2:7][c:8]1[cH:9][cH:10][c:11]([O:12][CH2:13][CH2:14][NH2:15])[cH:30][cH:31]1)[O:32][c:33]1[cH:34][cH:35][cH:36][cH:37][cH:38]1>O=C(n1ccnc1)n1ccnc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH2:7][c:8]1[cH:9][cH:10][c:11]([O:12][CH2:13][CH2:14][NH:15][C:16](=[O:17])[c:18]2[cH:19][cH:20][c:21](-[c:22]3[cH:23][cH:24][cH:25][cH:26][cH:27]3)[cH:28][cH:29]2)[cH:30][cH:31]1)[O:32][c:33]1[cH:34][cH:35][cH:36][cH:37][cH:38]1\"}",
"molecule": {
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"inchikey": "KWODDLWLHOFIRV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(Cc1ccc(OCCNC(=O)c2ccc(-c3ccccc3)cc2)cc1)Oc1ccccc1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040006141A1;1339;123453\",\"rsmi\":\"[N-]=[N+]=[N:15][CH2:14][CH2:13][O:12][c:11]1[cH:10][cH:9][c:8]([CH2:7][CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[O:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:17][cH:16]1>[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH2:7][c:8]1[cH:9][cH:10][c:11]([O:12][CH2:13][CH2:14][NH2:15])[cH:16][cH:17]1)[O:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1\"}",
"molecule": {
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"smiles": "CCOC(=O)C(Cc1ccc(OCCN)cc1)Oc1ccccc1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040006141A1;1336;123452\",\"rsmi\":\"CS(=O)(=O)O[CH2:14][CH2:13][O:12][c:11]1[cH:10][cH:9][c:8]([CH2:7][CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[O:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[cH:19][cH:18]1.[N-:15]=[N+:16]=[N-:17]>[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH2:7][c:8]1[cH:9][cH:10][c:11]([O:12][CH2:13][CH2:14][N:15]=[N+:16]=[N-:17])[cH:18][cH:19]1)[O:20][c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1\"}",
"molecule": {
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"inchikey": "IVTBVBQWUNXMQJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(Cc1ccc(OCCN=[N+]=[N-])cc1)Oc1ccccc1"
},
"children": [
{
"id": "cmisc0awe03ta7qddaxc0p698",
"routeId": "cmisc0awd03t47qddj74np6r2",
"moleculeId": "p7mbzfhr9em26q0wzm83pdme",
"parentId": "cmisc0awe03t97qddu395tfnj",
"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20040006141A1;1333;123451\",\"rsmi\":\"Cl[S:16]([CH3:17])(=[O:18])=[O:19].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH2:7][c:8]1[cH:9][cH:10][c:11]([O:12][CH2:13][CH2:14][OH:15])[cH:20][cH:21]1)[O:22][c:23]1[cH:24][cH:25][cH:26][cH:27][cH:28]1>CCN(CC)CC>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH2:7][c:8]1[cH:9][cH:10][c:11]([O:12][CH2:13][CH2:14][O:15][S:16]([CH3:17])(=[O:18])=[O:19])[cH:20][cH:21]1)[O:22][c:23]1[cH:24][cH:25][cH:26][cH:27][cH:28]1\"}",
"molecule": {
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"smiles": "CCOC(=O)C(Cc1ccc(OCCOS(C)(=O)=O)cc1)Oc1ccccc1"
},
"children": [
{
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20040006141A1;1330;123450\",\"rsmi\":\"C1CCC([O:15][CH2:14][CH2:13][O:12][c:11]2[cH:10][cH:9][c:8]([CH2:7][CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[O:18][c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[cH:17][cH:16]2)OC1>Cc1ccc(S(=O)(=O)O)cc1.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH2:7][c:8]1[cH:9][cH:10][c:11]([O:12][CH2:13][CH2:14][OH:15])[cH:16][cH:17]1)[O:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1\"}",
"molecule": {
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"smiles": "CCOC(=O)C(Cc1ccc(OCCO)cc1)Oc1ccccc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20040006141A1;1327;123449\",\"rsmi\":\"Br[CH2:13][CH2:14][O:15][CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20][O:21]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH2:7][c:8]1[cH:9][cH:10][c:11]([OH:12])[cH:22][cH:23]1)[O:24][c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1>CC(=O)N(C)C.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH2:7][c:8]1[cH:9][cH:10][c:11]([O:12][CH2:13][CH2:14][O:15][CH:16]2[CH2:17][CH2:18][CH2:19][CH2:20][O:21]2)[cH:22][cH:23]1)[O:24][c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1\"}",
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{
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{
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"molecule": {
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{
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{
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}
}