Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)Cc1ccc(OC)c(-c2ccc(NC(C)=O)cc2CN(CC)C(=O)OCc2ccccc2)c1
InChiKey
JIHCNOZCHIACGZ-UHFFFAOYSA-N
Route Signature
4d6e1f0bfd9c9b12ee1a5d2fa0c4ffd9c2ee6ee51e9e3f5186d65b35018df9b8
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b5304tr7qddwtfd6izj",
"signature": "4d6e1f0bfd9c9b12ee1a5d2fa0c4ffd9c2ee6ee51e9e3f5186d65b35018df9b8",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b5304tq7qddwfbdw1lk",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00180",
"moleculeId": "ckis1xu02bs42pmqtg25mb87",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ckis1xu02bs42pmqtg25mb87",
"inchikey": "JIHCNOZCHIACGZ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc(NC(C)=O)cc2CN(CC)C(=O)OCc2ccccc2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b5404ts7qdd9d6v0anc",
"routeId": "cmisc0b5304tr7qddwtfd6izj",
"moleculeId": "ckis1xu02bs42pmqtg25mb87",
"parentId": null,
"reactionStepId": "h3qqhgqz6yt2gnecqo28kio9",
"isLeaf": false,
"molecule": {
"id": "ckis1xu02bs42pmqtg25mb87",
"inchikey": "JIHCNOZCHIACGZ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc(NC(C)=O)cc2CN(CC)C(=O)OCc2ccccc2)c1"
},
"reactionStep": {
"id": "h3qqhgqz6yt2gnecqo28kio9",
"reactionHash": "03e32605db73054c7fe2728a4a64a55d9d470d84e2b0afd6834dbdf9bf5ce25b",
"template": null,
"metadata": "{\"ID\":\"US20120058123A1;1106;1188277\",\"rsmi\":\"Cl[C:33]([CH3:34])=[O:35].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH2:16][N:17]([CH2:18][CH3:19])[C:20](=[O:21])[O:22][CH2:23][c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[cH:30][c:31]([NH2:32])[cH:36][cH:37]2)[cH:38]1>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH2:16][N:17]([CH2:18][CH3:19])[C:20](=[O:21])[O:22][CH2:23][c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[cH:30][c:31]([NH:32][C:33]([CH3:34])=[O:35])[cH:36][cH:37]2)[cH:38]1\"}"
},
"children": [
{
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"routeId": "cmisc0b5304tr7qddwtfd6izj",
"moleculeId": "eusmw5nvkgj6xw4iukfwwzxn",
"parentId": "cmisc0b5404ts7qdd9d6v0anc",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
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"children": []
},
{
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"isLeaf": false,
"molecule": {
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"inchikey": "WEYSLOWQYNOMCX-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc(N)cc2CN(CC)C(=O)OCc2ccccc2)c1"
},
"reactionStep": {
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"reactionHash": "4181c08d90e15b40ee620c017faf4362cc710f59496e7edcf7f7b371e604a1ee",
"template": null,
"metadata": "{\"ID\":\"US20110098352A1;0210;1044677\",\"rsmi\":\"O=[N+:32]([O-])[c:31]1[cH:30][c:15]([CH2:16][N:17]([CH2:18][CH3:19])[C:20](=[O:21])[O:22][CH2:23][c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[c:14](-[c:13]2[c:10]([O:11][CH3:12])[cH:9][cH:8][c:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:35]2)[cH:34][cH:33]1>CCO.CCOC(C)=O.Cl.Cl[Sn]Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH2:16][N:17]([CH2:18][CH3:19])[C:20](=[O:21])[O:22][CH2:23][c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[cH:30][c:31]([NH2:32])[cH:33][cH:34]2)[cH:35]1\"}"
},
"children": [
{
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"isLeaf": false,
"molecule": {
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"inchikey": "MCTZCAUYOKRUHG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc([N+](=O)[O-])cc2CN(CC)C(=O)OCc2ccccc2)c1"
},
"reactionStep": {
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"reactionHash": "b512651ccd11f1f55baa144e481ba8082e9dae0f138e1d00995719b2934bfe5f",
"template": null,
"metadata": "{\"ID\":\"US20110098352A1;0209;1044676\",\"rsmi\":\"Cl[C:20](=[O:21])[O:22][CH2:23][c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH2:16][NH:17][CH2:18][CH3:19])[cH:30][c:31]([N+:32](=[O:33])[O-:34])[cH:35][cH:36]2)[cH:37]1>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH2:16][N:17]([CH2:18][CH3:19])[C:20](=[O:21])[O:22][CH2:23][c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[cH:30][c:31]([N+:32](=[O:33])[O-:34])[cH:35][cH:36]2)[cH:37]1\"}"
},
"children": [
{
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"routeId": "cmisc0b5304tr7qddwtfd6izj",
"moleculeId": "sutbavnlilzi6l3144b3xtk8",
"parentId": "cmisc0b5404tv7qddf6cc8ujk",
"reactionStepId": "jtiug73up5vll184rydq0235",
"isLeaf": false,
"molecule": {
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"inchikey": "LVKKYMFNZCANAD-UHFFFAOYSA-N",
"smiles": "CCNCc1cc([N+](=O)[O-])ccc1-c1cc(CC(=O)OCC)ccc1OC"
},
"reactionStep": {
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"reactionHash": "cbcf4eeae7a410c35a524d1ba64a2a7ef611509d6b23b4fbc01fcc181b77e5b6",
"template": null,
"metadata": "{\"ID\":\"US20110098352A1;0208;1044675\",\"rsmi\":\"O=[CH:4][c:5]1[c:6](-[c:7]2[cH:8][c:9]([CH2:10][C:11](=[O:12])[O:13][CH2:14][CH3:15])[cH:16][cH:17][c:18]2[O:19][CH3:20])[cH:21][cH:22][c:23]([N+:24](=[O:25])[O-:26])[cH:27]1.[CH3:1][CH2:2][NH2:3]>>[CH3:1][CH2:2][NH:3][CH2:4][c:5]1[c:6](-[c:7]2[cH:8][c:9]([CH2:10][C:11](=[O:12])[O:13][CH2:14][CH3:15])[cH:16][cH:17][c:18]2[O:19][CH3:20])[cH:21][cH:22][c:23]([N+:24](=[O:25])[O-:26])[cH:27]1\"}"
},
"children": [
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"isLeaf": true,
"molecule": {
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"smiles": "CCN"
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{
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"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc([N+](=O)[O-])cc2C=O)c1"
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"metadata": "{\"ID\":\"US20110098352A1;0207;1044674\",\"rsmi\":\"Br[c:14]1[c:15]([CH:16]=[O:17])[cH:18][c:19]([N+:20](=[O:21])[O-:22])[cH:23][cH:24]1.CC1(C)OB([c:13]2[c:10]([O:11][CH3:12])[cH:9][cH:8][c:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:25]2)OC1(C)C>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH:16]=[O:17])[cH:18][c:19]([N+:20](=[O:21])[O-:22])[cH:23][cH:24]2)[cH:25]1\"}"
},
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},
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{
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{
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{
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}
}