Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)cc1Cl
InChiKey
IVITYWXJLJXMDX-IYBDPMFKSA-N
Route Content Hash
241744177d24174bda2814ca2684d7bfff86e2a4160c5b363cf256147784d56f
Route Signature
d4587735b1209fb9d634e98b51fb146a66cd048058fab063d7eb1725457ad8eb
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc006r01zu19ddsi4w9590",
"signature": "d4587735b1209fb9d634e98b51fb146a66cd048058fab063d7eb1725457ad8eb",
"contentHash": "241744177d24174bda2814ca2684d7bfff86e2a4160c5b363cf256147784d56f",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0d0h018da8ddfwc0kxpc",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05458",
"moleculeId": "ly4rkh4lvqvnlbk9xmic34mq",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ly4rkh4lvqvnlbk9xmic34mq",
"inchikey": "IVITYWXJLJXMDX-IYBDPMFKSA-N",
"smiles": "COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)cc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc006r01zv19ddo2vjh55w",
"routeId": "cmisc006r01zu19ddsi4w9590",
"moleculeId": "ly4rkh4lvqvnlbk9xmic34mq",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07381728B2;0736;840187\",\"rsmi\":\"Br[c:13]1[cH:12][c:10]([Cl:11])[c:9]([S:6]([NH:5][c:4]2[c:3]([O:2][CH3:1])[cH:33][cH:32][c:23]([N:24]3[CH2:25][C@H:26]([CH3:27])[NH:28][C@H:29]([CH3:30])[CH2:31]3)[cH:22]2)(=[O:7])=[O:8])[cH:21][cH:20]1.OB(O)[c:14]1[cH:15][cH:16][c:17]([CH3:18])[o:19]1>CC(C)(C)O.COCCOC.O.[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[c:4]([NH:5][S:6](=[O:7])(=[O:8])[c:9]2[c:10]([Cl:11])[cH:12][c:13](-[c:14]3[cH:15][cH:16][c:17]([CH3:18])[o:19]3)[cH:20][cH:21]2)[cH:22][c:23]([N:24]2[CH2:25][C@H:26]([CH3:27])[NH:28][C@H:29]([CH3:30])[CH2:31]2)[cH:32][cH:33]1\"}",
"molecule": {
"id": "ly4rkh4lvqvnlbk9xmic34mq",
"inchikey": "IVITYWXJLJXMDX-IYBDPMFKSA-N",
"smiles": "COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)cc1Cl"
},
"children": [
{
"id": "cmisc006r01zw19ddd0s1aivi",
"routeId": "cmisc006r01zu19ddsi4w9590",
"moleculeId": "mgictuk5c4j6tu8v8lzt0h9v",
"parentId": "cmisc006r01zv19ddo2vjh55w",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07381728B2;0621;840154\",\"rsmi\":\"Cl[S:6](=[O:7])(=[O:8])[c:9]1[c:10]([Cl:11])[cH:12][c:13]([Br:14])[cH:15][cH:16]1.[CH3:1][O:2][c:3]1[c:4]([NH2:5])[cH:17][c:18]([N:19]2[CH2:20][C@H:21]([CH3:22])[NH:23][C@H:24]([CH3:25])[CH2:26]2)[cH:27][cH:28]1>CN1CCOCC1.ClCCl>[CH3:1][O:2][c:3]1[c:4]([NH:5][S:6](=[O:7])(=[O:8])[c:9]2[c:10]([Cl:11])[cH:12][c:13]([Br:14])[cH:15][cH:16]2)[cH:17][c:18]([N:19]2[CH2:20][C@H:21]([CH3:22])[NH:23][C@H:24]([CH3:25])[CH2:26]2)[cH:27][cH:28]1\"}",
"molecule": {
"id": "mgictuk5c4j6tu8v8lzt0h9v",
"inchikey": "BDAQLMBXLLVVGN-BETUJISGSA-N",
"smiles": "COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(Br)cc1Cl"
},
"children": [
{
"id": "cmisc006s01zy19ddp25fcqd0",
"routeId": "cmisc006r01zu19ddsi4w9590",
"moleculeId": "lbrbxqg7jzgz98hzyztlw323",
"parentId": "cmisc006r01zw19ddd0s1aivi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07381728B2;0500;840115\",\"rsmi\":\"O=[N+:5]([O-])[c:4]1[c:3]([O:2][CH3:1])[cH:17][cH:16][c:7]([N:8]2[CH2:9][C@H:10]([CH3:11])[NH:12][C@H:13]([CH3:14])[CH2:15]2)[cH:6]1>CCO.[Pd]>[CH3:1][O:2][c:3]1[c:4]([NH2:5])[cH:6][c:7]([N:8]2[CH2:9][C@H:10]([CH3:11])[NH:12][C@H:13]([CH3:14])[CH2:15]2)[cH:16][cH:17]1\"}",
"molecule": {
"id": "lbrbxqg7jzgz98hzyztlw323",
"inchikey": "SIZILKHACPJUJH-AOOOYVTPSA-N",
"smiles": "COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1N"
},
"children": [
{
"id": "cmisc006s020019ddq8bunyba",
"routeId": "cmisc006r01zu19ddsi4w9590",
"moleculeId": "mp7qu56vv8s1zq2s2ft628yv",
"parentId": "cmisc006s01zy19ddp25fcqd0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07381728B2;0498;840114\",\"rsmi\":\"Br[c:9]1[cH:8][c:4]([N+:5](=[O:6])[O-:7])[c:3]([O:2][CH3:1])[cH:19][cH:18]1.[NH:10]1[CH2:11][C@@H:12]([CH3:13])[NH:14][C@@H:15]([CH3:16])[CH2:17]1>C1COCCO1.CC(=O)O.CC(=O)O.O=C(O)O.[Cs+].[Cs+].[Pd+2].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1>[CH3:1][O:2][c:3]1[c:4]([N+:5](=[O:6])[O-:7])[cH:8][c:9]([N:10]2[CH2:11][C@H:12]([CH3:13])[NH:14][C@H:15]([CH3:16])[CH2:17]2)[cH:18][cH:19]1\"}",
"molecule": {
"id": "mp7qu56vv8s1zq2s2ft628yv",
"inchikey": "WWODBTHXAOGIAU-AOOOYVTPSA-N",
"smiles": "COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc006s020119ddemn2x35b",
"routeId": "cmisc006r01zu19ddsi4w9590",
"moleculeId": "nxofzis03rf3rk7rkdijxgh4",
"parentId": "cmisc006s020019ddq8bunyba",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nxofzis03rf3rk7rkdijxgh4",
"inchikey": "ORBHQHXVVMZIDP-UHFFFAOYSA-N",
"smiles": "COc1ccc(Br)cc1[N+](=O)[O-]"
},
"children": []
},
{
"id": "cmisc006s020219dd775g6euu",
"routeId": "cmisc006r01zu19ddsi4w9590",
"moleculeId": "wwmjl36998ts9rx6ljzz1x5m",
"parentId": "cmisc006s020019ddq8bunyba",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wwmjl36998ts9rx6ljzz1x5m",
"inchikey": "IFNWESYYDINUHV-OLQVQODUSA-N",
"smiles": "C[C@@H]1CNC[C@H](C)N1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc006s01zz19ddre4rrdit",
"routeId": "cmisc006r01zu19ddsi4w9590",
"moleculeId": "q0uc03rj7nbm3pgsm141xscm",
"parentId": "cmisc006r01zw19ddd0s1aivi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q0uc03rj7nbm3pgsm141xscm",
"inchikey": "OECYEHWJPRPCOH-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1ccc(Br)cc1Cl"
},
"children": []
}
]
},
{
"id": "cmisc006r01zx19ddwdvjiz61",
"routeId": "cmisc006r01zu19ddsi4w9590",
"moleculeId": "dc18iyxm4vla0s4anbectt6g",
"parentId": "cmisc006r01zv19ddo2vjh55w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dc18iyxm4vla0s4anbectt6g",
"inchikey": "LMJIDBVSSSPRII-UHFFFAOYSA-N",
"smiles": "Cc1ccc(B(O)O)o1"
},
"children": []
}
]
}
}