Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCc1nc2c(N)nc3ccccc3c2n1Cc1cc(-c2ccc(F)cc2)no1
InChiKey
ZOILPPWZEZCOIK-UHFFFAOYSA-N
Route Content Hash
ce9cefc295a09611c4c824bb06f2ada9c69b637cc07bc3c5b24893d6ac95c285
Route Signature
74b147e262ba57b9cf4fb27daba98c805ac552a51614229dc5b6dd4ca54d0f06
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0arp03b27qdd1df5hsyc",
"signature": "74b147e262ba57b9cf4fb27daba98c805ac552a51614229dc5b6dd4ca54d0f06",
"contentHash": "ce9cefc295a09611c4c824bb06f2ada9c69b637cc07bc3c5b24893d6ac95c285",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0arp03b17qddosiyqxhn",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00449",
"moleculeId": "osy6vdgp42z3kwkwrblbnto0",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "osy6vdgp42z3kwkwrblbnto0",
"inchikey": "ZOILPPWZEZCOIK-UHFFFAOYSA-N",
"smiles": "CCCc1nc2c(N)nc3ccccc3c2n1Cc1cc(-c2ccc(F)cc2)no1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0arp03b37qddqty26vhq",
"routeId": "cmisc0arp03b27qdd1df5hsyc",
"moleculeId": "osy6vdgp42z3kwkwrblbnto0",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07915281B2;1033;1063627\",\"rsmi\":\"Cl[c:15]1[c:6]2[n:5][c:4]([CH2:3][CH2:2][CH3:1])[n:17]([CH2:18][c:19]3[cH:20][c:21](-[c:22]4[cH:23][cH:24][c:25]([F:26])[cH:27][cH:28]4)[n:29][o:30]3)[c:7]2[c:8]2[c:9]([cH:10][cH:11][cH:12][cH:13]2)[n:14]1.[NH3:16]>CO>[CH3:1][CH2:2][CH2:3][c:4]1[n:5][c:6]2[c:7]([c:8]3[c:9]([cH:10][cH:11][cH:12][cH:13]3)[n:14][c:15]2[NH2:16])[n:17]1[CH2:18][c:19]1[cH:20][c:21](-[c:22]2[cH:23][cH:24][c:25]([F:26])[cH:27][cH:28]2)[n:29][o:30]1\"}",
"molecule": {
"id": "osy6vdgp42z3kwkwrblbnto0",
"inchikey": "ZOILPPWZEZCOIK-UHFFFAOYSA-N",
"smiles": "CCCc1nc2c(N)nc3ccccc3c2n1Cc1cc(-c2ccc(F)cc2)no1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07915281B2;1032;1063626\",\"rsmi\":\"CO[C:4](OC)(OC)[CH2:3][CH2:2][CH3:1].[NH2:5][c:6]1[c:7]([NH:17][CH2:18][c:19]2[cH:20][c:21](-[c:22]3[cH:23][cH:24][c:25]([F:26])[cH:27][cH:28]3)[n:29][o:30]2)[c:8]2[c:9]([cH:10][cH:11][cH:12][cH:13]2)[n:14][c:15]1[Cl:16]>Cc1ccccc1.Cl.c1ccncc1>[CH3:1][CH2:2][CH2:3][c:4]1[n:5][c:6]2[c:7]([c:8]3[c:9]([cH:10][cH:11][cH:12][cH:13]3)[n:14][c:15]2[Cl:16])[n:17]1[CH2:18][c:19]1[cH:20][c:21](-[c:22]2[cH:23][cH:24][c:25]([F:26])[cH:27][cH:28]2)[n:29][o:30]1\"}",
"molecule": {
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"inchikey": "NSWKHPWWNWWVKE-UHFFFAOYSA-N",
"smiles": "CCCc1nc2c(Cl)nc3ccccc3c2n1Cc1cc(-c2ccc(F)cc2)no1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "JAFMOTJMRSZOJE-UHFFFAOYSA-N",
"smiles": "CCCC(OC)(OC)OC"
},
"children": []
},
{
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"template": null,
"metadata": "{\"ID\":\"US07915281B2;1015;1063621\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[c:3]([NH:4][CH2:5][c:6]2[cH:7][c:8](-[c:9]3[cH:10][cH:11][c:12]([F:13])[cH:14][cH:15]3)[n:16][o:17]2)[c:18]2[cH:19][cH:20][cH:21][cH:22][c:23]2[n:24][c:25]1[Cl:26]>CC#N.[Pt]>[NH2:1][c:2]1[c:3]([NH:4][CH2:5][c:6]2[cH:7][c:8](-[c:9]3[cH:10][cH:11][c:12]([F:13])[cH:14][cH:15]3)[n:16][o:17]2)[c:18]2[cH:19][cH:20][cH:21][cH:22][c:23]2[n:24][c:25]1[Cl:26]\"}",
"molecule": {
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"smiles": "Nc1c(Cl)nc2ccccc2c1NCc1cc(-c2ccc(F)cc2)no1"
},
"children": [
{
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"metadata": "{\"ID\":\"US07915281B2;1014;1063620\",\"rsmi\":\"Cl[C:10]([c:11]1[cH:12][cH:13][c:14]([F:15])[cH:16][cH:17]1)=[N:18][OH:19].[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([NH:6][CH2:7][C:8]#[CH:9])[c:20]2[cH:21][cH:22][cH:23][cH:24][c:25]2[n:26][c:27]1[Cl:28]>CCN(CC)CC.ClCCl>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([NH:6][CH2:7][c:8]2[cH:9][c:10](-[c:11]3[cH:12][cH:13][c:14]([F:15])[cH:16][cH:17]3)[n:18][o:19]2)[c:20]2[cH:21][cH:22][cH:23][cH:24][c:25]2[n:26][c:27]1[Cl:28]\"}",
"molecule": {
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"inchikey": "JKBPZGHKEOYYGV-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1c(Cl)nc2ccccc2c1NCc1cc(-c2ccc(F)cc2)no1"
},
"children": [
{
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"molecule": {
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"smiles": "C#CCNc1c([N+](=O)[O-])c(Cl)nc2ccccc12"
},
"children": []
},
{
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"metadata": "{\"ID\":\"US07915281B2;0938;1063588\",\"rsmi\":\"O=C1CCC(=O)N1[Cl:4].[OH:1][N:2]=[CH:3][c:5]1[cH:6][cH:7][c:8]([F:9])[cH:10][cH:11]1>CN(C)C=O>[OH:1][N:2]=[C:3]([Cl:4])[c:5]1[cH:6][cH:7][c:8]([F:9])[cH:10][cH:11]1\"}",
"molecule": {
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"inchikey": "VDMJCVUEUHKGOY-UHFFFAOYSA-N",
"smiles": "ON=C(Cl)c1ccc(F)cc1"
},
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{
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"metadata": "{\"ID\":\"US07915281B2;0937;1063587\",\"rsmi\":\"O=[CH:3][c:4]1[cH:5][cH:6][c:7]([F:8])[cH:9][cH:10]1.[OH:1][NH2:2]>CCO.Cl.O.[Na+].O>[OH:1][N:2]=[CH:3][c:4]1[cH:5][cH:6][c:7]([F:8])[cH:9][cH:10]1\"}",
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"smiles": "NO"
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{
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}
}