Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(-c2ccc(C(=O)N[C@H](C(=O)O)C3CCCCC3)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1F
InChiKey
UJXZWSAODAPADZ-LJAQVGFWSA-N
Route Content Hash
2cd5e8f374e1f07a014ec41bef9a3019190fd70e13f4c5bf67ec9824c430ad5b
Route Signature
3416ed768b4141b0b232f340f8b1572f58e6f926540ee509c6def29a42135da0
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": "cmisc00om040k19dd3t0f8v1i",
"signature": "3416ed768b4141b0b232f340f8b1572f58e6f926540ee509c6def29a42135da0",
"contentHash": "2cd5e8f374e1f07a014ec41bef9a3019190fd70e13f4c5bf67ec9824c430ad5b",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00om040j19ddglgv5x3j",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-02327",
"moleculeId": "g33u918vr1vz3aecd2zutbzt",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "g33u918vr1vz3aecd2zutbzt",
"inchikey": "UJXZWSAODAPADZ-LJAQVGFWSA-N",
"smiles": "COc1ccc(-c2ccc(C(=O)N[C@H](C(=O)O)C3CCCCC3)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00on040l19dd00iema0p",
"routeId": "cmisc00om040k19dd3t0f8v1i",
"moleculeId": "g33u918vr1vz3aecd2zutbzt",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070249670A1;0715;512478\",\"rsmi\":\"C[O:31][C:29]([C@@H:28]([NH:27][C:25]([c:24]1[c:10]([NH:11][C:12](=[O:13])[NH:14][c:15]2[c:16]([CH3:17])[cH:18][c:19]([CH3:20])[cH:21][c:22]2[CH3:23])[cH:9][c:8](-[c:7]2[cH:6][c:4]([F:5])[c:3]([O:2][CH3:1])[cH:41][cH:40]2)[cH:39][cH:38]1)=[O:26])[CH:32]1[CH2:33][CH2:34][CH2:35][CH2:36][CH2:37]1)=[O:30]>C1CCOC1.CCCCCC.CCOC(C)=O.CO.O.[Li+].O>[CH3:1][O:2][c:3]1[c:4]([F:5])[cH:6][c:7](-[c:8]2[cH:9][c:10]([NH:11][C:12](=[O:13])[NH:14][c:15]3[c:16]([CH3:17])[cH:18][c:19]([CH3:20])[cH:21][c:22]3[CH3:23])[c:24]([C:25](=[O:26])[NH:27][C@H:28]([C:29](=[O:30])[OH:31])[CH:32]3[CH2:33][CH2:34][CH2:35][CH2:36][CH2:37]3)[cH:38][cH:39]2)[cH:40][cH:41]1\"}",
"molecule": {
"id": "g33u918vr1vz3aecd2zutbzt",
"inchikey": "UJXZWSAODAPADZ-LJAQVGFWSA-N",
"smiles": "COc1ccc(-c2ccc(C(=O)N[C@H](C(=O)O)C3CCCCC3)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1F"
},
"children": [
{
"id": "cmisc00on040m19ddo8vpwppd",
"routeId": "cmisc00om040k19dd3t0f8v1i",
"moleculeId": "hnyhxq5fjkjnnybgmh7k8i92",
"parentId": "cmisc00on040l19dd00iema0p",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070249670A1;0714;512477\",\"rsmi\":\"[C:12](=[O:13])=[N:14][c:15]1[c:16]([CH3:17])[cH:18][c:19]([CH3:20])[cH:21][c:22]1[CH3:23].[CH3:1][O:2][C:3](=[O:4])[C@@H:5]([NH:6][C:7](=[O:8])[c:9]1[c:10]([NH2:11])[cH:24][c:25](-[c:26]2[cH:27][c:28]([F:29])[c:30]([O:31][CH3:32])[cH:33][cH:34]2)[cH:35][cH:36]1)[CH:37]1[CH2:38][CH2:39][CH2:40][CH2:41][CH2:42]1>CCCCCC.CCOC(C)=O.c1ccncc1>[CH3:1][O:2][C:3](=[O:4])[C@@H:5]([NH:6][C:7](=[O:8])[c:9]1[c:10]([NH:11][C:12](=[O:13])[NH:14][c:15]2[c:16]([CH3:17])[cH:18][c:19]([CH3:20])[cH:21][c:22]2[CH3:23])[cH:24][c:25](-[c:26]2[cH:27][c:28]([F:29])[c:30]([O:31][CH3:32])[cH:33][cH:34]2)[cH:35][cH:36]1)[CH:37]1[CH2:38][CH2:39][CH2:40][CH2:41][CH2:42]1\"}",
"molecule": {
"id": "hnyhxq5fjkjnnybgmh7k8i92",
"inchikey": "DOTSAVSBZSTQDO-PMERELPUSA-N",
"smiles": "COC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OC)c(F)c2)cc1NC(=O)Nc1c(C)cc(C)cc1C)C1CCCCC1"
},
"children": [
{
"id": "cmisc00oo040n19ddihdsjd77",
"routeId": "cmisc00om040k19dd3t0f8v1i",
"moleculeId": "jefvea8ddy02qvzn5dpzy8so",
"parentId": "cmisc00on040m19ddo8vpwppd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070249670A1;0713;512476\",\"rsmi\":\"O=[N+:11]([O-])[c:10]1[c:9]([C:7]([NH:6][C@H:5]([C:3]([O:2][CH3:1])=[O:4])[CH:25]2[CH2:26][CH2:27][CH2:28][CH2:29][CH2:30]2)=[O:8])[cH:24][cH:23][c:13](-[c:14]2[cH:15][c:16]([F:17])[c:18]([O:19][CH3:20])[cH:21][cH:22]2)[cH:12]1>CCO.[Pd]>[CH3:1][O:2][C:3](=[O:4])[C@@H:5]([NH:6][C:7](=[O:8])[c:9]1[c:10]([NH2:11])[cH:12][c:13](-[c:14]2[cH:15][c:16]([F:17])[c:18]([O:19][CH3:20])[cH:21][cH:22]2)[cH:23][cH:24]1)[CH:25]1[CH2:26][CH2:27][CH2:28][CH2:29][CH2:30]1\"}",
"molecule": {
"id": "jefvea8ddy02qvzn5dpzy8so",
"inchikey": "JGMJZPINDGDOCC-NRFANRHFSA-N",
"smiles": "COC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OC)c(F)c2)cc1N)C1CCCCC1"
},
"children": [
{
"id": "cmisc00oo040p19ddsz4tocb8",
"routeId": "cmisc00om040k19dd3t0f8v1i",
"moleculeId": "ny7ooq2xzutypyhk2anfyy2z",
"parentId": "cmisc00oo040n19ddihdsjd77",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070249670A1;0712;512475\",\"rsmi\":\"O[C:7](=[O:8])[c:9]1[c:10]([N+:11](=[O:12])[O-:13])[cH:14][c:15](-[c:16]2[cH:17][c:18]([F:19])[c:20]([O:21][CH3:22])[cH:23][cH:24]2)[cH:25][cH:26]1.[CH3:1][O:2][C:3](=[O:4])[C@@H:5]([NH2:6])[CH:27]1[CH2:28][CH2:29][CH2:30][CH2:31][CH2:32]1>CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.Cl.F[PH](F)(F)(F)(F)F>[CH3:1][O:2][C:3](=[O:4])[C@@H:5]([NH:6][C:7](=[O:8])[c:9]1[c:10]([N+:11](=[O:12])[O-:13])[cH:14][c:15](-[c:16]2[cH:17][c:18]([F:19])[c:20]([O:21][CH3:22])[cH:23][cH:24]2)[cH:25][cH:26]1)[CH:27]1[CH2:28][CH2:29][CH2:30][CH2:31][CH2:32]1\"}",
"molecule": {
"id": "ny7ooq2xzutypyhk2anfyy2z",
"inchikey": "QDZUCRMMGXNVOO-NRFANRHFSA-N",
"smiles": "COC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OC)c(F)c2)cc1[N+](=O)[O-])C1CCCCC1"
},
"children": [
{
"id": "cmisc00oo040q19ddhjbthqr7",
"routeId": "cmisc00om040k19dd3t0f8v1i",
"moleculeId": "ab4ntd59k281brdakllye7kx",
"parentId": "cmisc00oo040p19ddsz4tocb8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ab4ntd59k281brdakllye7kx",
"inchikey": "UUSVVDQFPGXFTQ-QMMMGPOBSA-N",
"smiles": "COC(=O)[C@@H](N)C1CCCCC1"
},
"children": []
},
{
"id": "cmisc00oo040r19ddstyi3j66",
"routeId": "cmisc00om040k19dd3t0f8v1i",
"moleculeId": "z16bn33hks8kjexojyb6c5e1",
"parentId": "cmisc00oo040p19ddsz4tocb8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070249670A1;0701;512467\",\"rsmi\":\"C[O:17][C:15]([c:14]1[c:10]([N+:11](=[O:12])[O-:13])[cH:9][c:8](-[c:7]2[cH:6][c:4]([F:5])[c:3]([O:2][CH3:1])[cH:21][cH:20]2)[cH:19][cH:18]1)=[O:16]>C1CCOC1.CO.O.[Li+].O>[CH3:1][O:2][c:3]1[c:4]([F:5])[cH:6][c:7](-[c:8]2[cH:9][c:10]([N+:11](=[O:12])[O-:13])[c:14]([C:15](=[O:16])[OH:17])[cH:18][cH:19]2)[cH:20][cH:21]1\"}",
"molecule": {
"id": "z16bn33hks8kjexojyb6c5e1",
"inchikey": "JQUFQOIQUGLGAE-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2ccc(C(=O)O)c([N+](=O)[O-])c2)cc1F"
},
"children": [
{
"id": "cmisc00oo040s19ddouakeob9",
"routeId": "cmisc00om040k19dd3t0f8v1i",
"moleculeId": "wtooyr9cjauegsxd2tqas3uj",
"parentId": "cmisc00oo040r19ddstyi3j66",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070249670A1;0700;512466\",\"rsmi\":\"Cl[c:11]1[cH:10][c:6]([N+:7](=[O:8])[O-:9])[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:22][cH:21]1.OB(O)[c:12]1[cH:13][c:14]([F:15])[c:16]([O:17][CH3:18])[cH:19][cH:20]1>C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC#N.CCCCCC.CCOC(C)=O.CCOC(C)=O.Cl[Pd]Cl.O.[Cs+].F>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([N+:7](=[O:8])[O-:9])[cH:10][c:11](-[c:12]2[cH:13][c:14]([F:15])[c:16]([O:17][CH3:18])[cH:19][cH:20]2)[cH:21][cH:22]1\"}",
"molecule": {
"id": "wtooyr9cjauegsxd2tqas3uj",
"inchikey": "BTYPKVYYRIJCSW-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(-c2ccc(OC)c(F)c2)cc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc00op040t19dd0txh5p98",
"routeId": "cmisc00om040k19dd3t0f8v1i",
"moleculeId": "vq3yl2u986bwt0ui56ak91qn",
"parentId": "cmisc00oo040s19ddouakeob9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vq3yl2u986bwt0ui56ak91qn",
"inchikey": "JWOSXVMUUBWGOL-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(Cl)cc1[N+](=O)[O-]"
},
"children": []
},
{
"id": "cmisc00op040u19ddmgejack5",
"routeId": "cmisc00om040k19dd3t0f8v1i",
"moleculeId": "hyn1mp9jyhtv3ydu2s5w2jfg",
"parentId": "cmisc00oo040s19ddouakeob9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hyn1mp9jyhtv3ydu2s5w2jfg",
"inchikey": "IILGLPAJXQMKGQ-UHFFFAOYSA-N",
"smiles": "COc1ccc(B(O)O)cc1F"
},
"children": []
}
]
}
]
}
]
}
]
},
{
"id": "cmisc00oo040o19dd8lqgl3a8",
"routeId": "cmisc00om040k19dd3t0f8v1i",
"moleculeId": "n4mxhqcjsmd9ilpmtyi6v8gq",
"parentId": "cmisc00on040m19ddo8vpwppd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n4mxhqcjsmd9ilpmtyi6v8gq",
"inchikey": "HJHZRZFONUPQAA-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)c(N=C=O)c(C)c1"
},
"children": []
}
]
}
]
}
}