Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1cc(CN2CCC(Nc3nc4c(NC(=O)COC)cccc4o3)CC2)cc(OCC)c1-n1cccc1
InChiKey
JVRFWQOXFKNQPU-UHFFFAOYSA-N
Route Content Hash
e8e74f162ed56bab91aea93ddbbcdb40c254199eded06214ededbddfb8a34f95
Route Signature
4343896cfd010fc483a92afa4d6d6d99d8e9083ad1dc13851156510aba3efb97
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc08bt030a5iddxmhvt05v",
"signature": "4343896cfd010fc483a92afa4d6d6d99d8e9083ad1dc13851156510aba3efb97",
"contentHash": "e8e74f162ed56bab91aea93ddbbcdb40c254199eded06214ededbddfb8a34f95",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc08bt03095iddta9jrlqr",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01824",
"moleculeId": "g5n9h1h1oyy0uordmcm2bjml",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "g5n9h1h1oyy0uordmcm2bjml",
"inchikey": "JVRFWQOXFKNQPU-UHFFFAOYSA-N",
"smiles": "CCOc1cc(CN2CCC(Nc3nc4c(NC(=O)COC)cccc4o3)CC2)cc(OCC)c1-n1cccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc08bu030b5idd75yfygf3",
"routeId": "cmisc08bt030a5iddxmhvt05v",
"moleculeId": "g5n9h1h1oyy0uordmcm2bjml",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070093521A1;0634;451311\",\"rsmi\":\"Cl[C:22](=[O:23])[CH2:24][O:25][CH3:26].[CH3:1][CH2:2][O:3][c:4]1[cH:5][c:6]([CH2:7][N:8]2[CH2:9][CH2:10][CH:11]([NH:12][c:13]3[n:14][c:15]4[c:16]([cH:17][cH:18][cH:19][c:20]4[NH2:21])[o:27]3)[CH2:28][CH2:29]2)[cH:30][c:31]([O:32][CH2:33][CH3:34])[c:35]1-[n:36]1[cH:37][cH:38][cH:39][cH:40]1>CN(C)C=O.CN(C)c1ccncc1>[CH3:1][CH2:2][O:3][c:4]1[cH:5][c:6]([CH2:7][N:8]2[CH2:9][CH2:10][CH:11]([NH:12][c:13]3[n:14][c:15]4[c:16]([cH:17][cH:18][cH:19][c:20]4[NH:21][C:22](=[O:23])[CH2:24][O:25][CH3:26])[o:27]3)[CH2:28][CH2:29]2)[cH:30][c:31]([O:32][CH2:33][CH3:34])[c:35]1-[n:36]1[cH:37][cH:38][cH:39][cH:40]1\"}",
"molecule": {
"id": "g5n9h1h1oyy0uordmcm2bjml",
"inchikey": "JVRFWQOXFKNQPU-UHFFFAOYSA-N",
"smiles": "CCOc1cc(CN2CCC(Nc3nc4c(NC(=O)COC)cccc4o3)CC2)cc(OCC)c1-n1cccc1"
},
"children": [
{
"id": "cmisc08bu030c5idd9aydfiuw",
"routeId": "cmisc08bt030a5iddxmhvt05v",
"moleculeId": "uz465a3m01aj7fymduim4yze",
"parentId": "cmisc08bu030b5idd75yfygf3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070093521A1;0632;451310\",\"rsmi\":\"O=[N+:17]([O-])[c:16]1[c:15]2[n:14][c:13]([NH:12][CH:11]3[CH2:10][CH2:9][N:8]([CH2:7][c:6]4[cH:5][c:4]([O:3][CH2:2][CH3:1])[c:30](-[n:31]5[cH:32][cH:33][cH:34][cH:35]5)[c:26]([O:27][CH2:28][CH3:29])[cH:25]4)[CH2:24][CH2:23]3)[o:22][c:21]2[cH:20][cH:19][cH:18]1>CO.[Pt]>[CH3:1][CH2:2][O:3][c:4]1[cH:5][c:6]([CH2:7][N:8]2[CH2:9][CH2:10][CH:11]([NH:12][c:13]3[n:14][c:15]4[c:16]([NH2:17])[cH:18][cH:19][cH:20][c:21]4[o:22]3)[CH2:23][CH2:24]2)[cH:25][c:26]([O:27][CH2:28][CH3:29])[c:30]1-[n:31]1[cH:32][cH:33][cH:34][cH:35]1\"}",
"molecule": {
"id": "uz465a3m01aj7fymduim4yze",
"inchikey": "DYGDWHCWNSVONG-UHFFFAOYSA-N",
"smiles": "CCOc1cc(CN2CCC(Nc3nc4c(N)cccc4o3)CC2)cc(OCC)c1-n1cccc1"
},
"children": [
{
"id": "cmisc08bu030e5idd3be6itdb",
"routeId": "cmisc08bt030a5iddxmhvt05v",
"moleculeId": "fey4u5vhj78bnn0oyx8kd414",
"parentId": "cmisc08bu030c5idd9aydfiuw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070093521A1;0618;451304\",\"rsmi\":\"O=[CH:7][c:6]1[cH:5][c:4]([O:3][CH2:2][CH3:1])[c:32](-[n:33]2[cH:34][cH:35][cH:36][cH:37]2)[c:28]([O:29][CH2:30][CH3:31])[cH:27]1.[NH:8]1[CH2:9][CH2:10][CH:11]([NH:12][c:13]2[n:14][c:15]3[c:16]([cH:17][cH:18][cH:19][c:20]3[N+:21](=[O:22])[O-:23])[o:24]2)[CH2:25][CH2:26]1>CC(=O)O.CCN(C(C)C)C(C)C.CCO.BC#N.[Na+]>[CH3:1][CH2:2][O:3][c:4]1[cH:5][c:6]([CH2:7][N:8]2[CH2:9][CH2:10][CH:11]([NH:12][c:13]3[n:14][c:15]4[c:16]([cH:17][cH:18][cH:19][c:20]4[N+:21](=[O:22])[O-:23])[o:24]3)[CH2:25][CH2:26]2)[cH:27][c:28]([O:29][CH2:30][CH3:31])[c:32]1-[n:33]1[cH:34][cH:35][cH:36][cH:37]1\"}",
"molecule": {
"id": "fey4u5vhj78bnn0oyx8kd414",
"inchikey": "KPXGNKJTBAGMKO-UHFFFAOYSA-N",
"smiles": "CCOc1cc(CN2CCC(Nc3nc4c([N+](=O)[O-])cccc4o3)CC2)cc(OCC)c1-n1cccc1"
},
"children": [
{
"id": "cmisc08bu030f5idd61tl3k9e",
"routeId": "cmisc08bt030a5iddxmhvt05v",
"moleculeId": "m04lw57xcaqhc2ik73mrmg9y",
"parentId": "cmisc08bu030e5idd3be6itdb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070093521A1;0602;451296\",\"rsmi\":\"[CH3:1][CH2:2][O:3][c:4]1[cH:5][c:6]([CH2:7][OH:8])[cH:9][c:10]([O:11][CH2:12][CH3:13])[c:14]1-[n:15]1[cH:16][cH:17][cH:18][cH:19]1>Cc1ccccc1.O=[Mn]=O>[CH3:1][CH2:2][O:3][c:4]1[cH:5][c:6]([CH:7]=[O:8])[cH:9][c:10]([O:11][CH2:12][CH3:13])[c:14]1-[n:15]1[cH:16][cH:17][cH:18][cH:19]1\"}",
"molecule": {
"id": "m04lw57xcaqhc2ik73mrmg9y",
"inchikey": "OHQYXBAZSGBEJO-UHFFFAOYSA-N",
"smiles": "CCOc1cc(C=O)cc(OCC)c1-n1cccc1"
},
"children": [
{
"id": "cmisc08bu030h5idd73cxpsqs",
"routeId": "cmisc08bt030a5iddxmhvt05v",
"moleculeId": "wwk1kslhedijte1gbj4z0phd",
"parentId": "cmisc08bu030f5idd61tl3k9e",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070093521A1;0602;451295\",\"rsmi\":\"CCO[C:7]([c:6]1[cH:5][c:4]([O:3][CH2:2][CH3:1])[c:14](-[n:15]2[cH:16][cH:17][cH:18][cH:19]2)[c:10]([O:11][CH2:12][CH3:13])[cH:9]1)=[O:8]>CC(C)C[Al+]CC(C)C.Cc1ccccc1.[HH]>[CH3:1][CH2:2][O:3][c:4]1[cH:5][c:6]([CH2:7][OH:8])[cH:9][c:10]([O:11][CH2:12][CH3:13])[c:14]1-[n:15]1[cH:16][cH:17][cH:18][cH:19]1\"}",
"molecule": {
"id": "wwk1kslhedijte1gbj4z0phd",
"inchikey": "LGHCFTLNJIGDHU-UHFFFAOYSA-N",
"smiles": "CCOc1cc(CO)cc(OCC)c1-n1cccc1"
},
"children": [
{
"id": "cmisc08bv030j5iddz9bz84r0",
"routeId": "cmisc08bt030a5iddxmhvt05v",
"moleculeId": "dqls188veqyowrdiabebu1lw",
"parentId": "cmisc08bu030h5idd73cxpsqs",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dqls188veqyowrdiabebu1lw",
"inchikey": "JTFUAZQDASGAPH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(OCC)c(-n2cccc2)c(OCC)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc08bu030g5iddb4qr8udh",
"routeId": "cmisc08bt030a5iddxmhvt05v",
"moleculeId": "co0z0yotjq3oxzmawq0yhbbo",
"parentId": "cmisc08bu030e5idd3be6itdb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070093521A1;0616;451303\",\"rsmi\":\"CC(C)(C)OC(=O)[N:16]1[CH2:15][CH2:14][CH:13]([NH:12][c:11]2[n:10][c:9]3[c:4]([N+:2](=[O:1])[O-:3])[cH:5][cH:6][cH:7][c:8]3[o:19]2)[CH2:18][CH2:17]1>ClCCl.O=C(O)C(F)(F)F>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][cH:7][c:8]2[c:9]1[n:10][c:11]([NH:12][CH:13]1[CH2:14][CH2:15][NH:16][CH2:17][CH2:18]1)[o:19]2\"}",
"molecule": {
"id": "co0z0yotjq3oxzmawq0yhbbo",
"inchikey": "XLJKWRWCWKIFCF-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cccc2oc(NC3CCNCC3)nc12"
},
"children": [
{
"id": "cmisc08bu030i5idddqb6wm5b",
"routeId": "cmisc08bt030a5iddxmhvt05v",
"moleculeId": "kchb8zysghvoppn5wk76tfd9",
"parentId": "cmisc08bu030g5iddb4qr8udh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kchb8zysghvoppn5wk76tfd9",
"inchikey": "ZZPYHIKLGSHJRO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(Nc2nc3c([N+](=O)[O-])cccc3o2)CC1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc08bu030d5idd1ba44znf",
"routeId": "cmisc08bt030a5iddxmhvt05v",
"moleculeId": "de5ayyskf33he01n7loqjnu6",
"parentId": "cmisc08bu030b5idd75yfygf3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "de5ayyskf33he01n7loqjnu6",
"inchikey": "JJKWHOSQTYYFAE-UHFFFAOYSA-N",
"smiles": "COCC(=O)Cl"
},
"children": []
}
]
}
}