Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@@H]1CN(c2ccc(Nc3cc(Br)cn(C)c3=O)nc2)CCN1C
InChiKey
NOENKIAZRYIWGJ-GFCCVEGCSA-N
Route Content Hash
601b8d8dbf3dddb3b8b4465b09d14fdbf97323b929bcd912c366bd0bc84168d9
Route Signature
8f322b7d59d7df6dcebf223822489d214ab8dc9c91075c9762aaaacb9d64acfe
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ang02u27qddxtfi9pg7",
"signature": "8f322b7d59d7df6dcebf223822489d214ab8dc9c91075c9762aaaacb9d64acfe",
"contentHash": "601b8d8dbf3dddb3b8b4465b09d14fdbf97323b929bcd912c366bd0bc84168d9",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ang02u17qddf0nfkub2",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04000",
"moleculeId": "v6sj76okrekxvsyuzka99twc",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "v6sj76okrekxvsyuzka99twc",
"inchikey": "NOENKIAZRYIWGJ-GFCCVEGCSA-N",
"smiles": "C[C@@H]1CN(c2ccc(Nc3cc(Br)cn(C)c3=O)nc2)CCN1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ang02u37qddohyiq739",
"routeId": "cmisc0ang02u27qddxtfi9pg7",
"moleculeId": "v6sj76okrekxvsyuzka99twc",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130116245A1;0275;1364827\",\"rsmi\":\"O=[CH2:24].[CH3:1][C@@H:2]1[CH2:3][N:4]([c:5]2[cH:6][n:7][c:8]([NH:9][c:10]3[cH:11][c:12]([Br:13])[cH:14][n:15]([CH3:16])[c:17]3=[O:18])[cH:19][cH:20]2)[CH2:21][CH2:22][NH:23]1>CC(=O)O.CC(=O)OB(OC(C)=O)OC(C)=O.CO.O.[Na+]>[CH3:1][C@@H:2]1[CH2:3][N:4]([c:5]2[cH:6][n:7][c:8]([NH:9][c:10]3[cH:11][c:12]([Br:13])[cH:14][n:15]([CH3:16])[c:17]3=[O:18])[cH:19][cH:20]2)[CH2:21][CH2:22][N:23]1[CH3:24]\"}",
"molecule": {
"id": "v6sj76okrekxvsyuzka99twc",
"inchikey": "NOENKIAZRYIWGJ-GFCCVEGCSA-N",
"smiles": "C[C@@H]1CN(c2ccc(Nc3cc(Br)cn(C)c3=O)nc2)CCN1C"
},
"children": [
{
"id": "cmisc0anh02u47qddiehedcvq",
"routeId": "cmisc0ang02u27qddxtfi9pg7",
"moleculeId": "evt7051runbx2br4l0ki9toc",
"parentId": "cmisc0ang02u37qddohyiq739",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "evt7051runbx2br4l0ki9toc",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"children": []
},
{
"id": "cmisc0anh02u57qddht9gof9c",
"routeId": "cmisc0ang02u27qddxtfi9pg7",
"moleculeId": "gxijn7ld2cnvizgl9phg4v3p",
"parentId": "cmisc0ang02u37qddohyiq739",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130116245A1;0274;1364826\",\"rsmi\":\"CC(C)(C)OC(=O)[N:23]1[C@H:2]([CH3:1])[CH2:3][N:4]([c:5]2[cH:6][n:7][c:8]([NH:9][c:10]3[cH:11][c:12]([Br:13])[cH:14][n:15]([CH3:16])[c:17]3=[O:18])[cH:19][cH:20]2)[CH2:21][CH2:22]1>ClCCl.O=C(O)C(F)(F)F.[Na+].O>[CH3:1][C@@H:2]1[CH2:3][N:4]([c:5]2[cH:6][n:7][c:8]([NH:9][c:10]3[cH:11][c:12]([Br:13])[cH:14][n:15]([CH3:16])[c:17]3=[O:18])[cH:19][cH:20]2)[CH2:21][CH2:22][NH:23]1\"}",
"molecule": {
"id": "gxijn7ld2cnvizgl9phg4v3p",
"inchikey": "MLXUKGZFJKPPPG-LLVKDONJSA-N",
"smiles": "C[C@@H]1CN(c2ccc(Nc3cc(Br)cn(C)c3=O)nc2)CCN1"
},
"children": [
{
"id": "cmisc0anh02u67qddm56pryvp",
"routeId": "cmisc0ang02u27qddxtfi9pg7",
"moleculeId": "k4ftbtdy56iomy9vg16j5ik3",
"parentId": "cmisc0anh02u57qddht9gof9c",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130116245A1;0273;1364825\",\"rsmi\":\"Br[c:10]1[cH:11][c:12]([Br:13])[cH:14][n:15]([CH3:16])[c:17]1=[O:18].[CH3:1][C@@H:2]1[CH2:3][N:4]([c:5]2[cH:6][cH:7][c:8]([NH2:9])[n:19][cH:20]2)[CH2:21][CH2:22][N:23]1[C:24](=[O:25])[O:26][C:27]([CH3:28])([CH3:29])[CH3:30]>C1COCCO1.CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(O)O.[Cs+].[Cs+].[Pd].[Pd]>[CH3:1][C@@H:2]1[CH2:3][N:4]([c:5]2[cH:6][cH:7][c:8]([NH:9][c:10]3[cH:11][c:12]([Br:13])[cH:14][n:15]([CH3:16])[c:17]3=[O:18])[n:19][cH:20]2)[CH2:21][CH2:22][N:23]1[C:24](=[O:25])[O:26][C:27]([CH3:28])([CH3:29])[CH3:30]\"}",
"molecule": {
"id": "k4ftbtdy56iomy9vg16j5ik3",
"inchikey": "HFRFOIBEYUFDLG-CQSZACIVSA-N",
"smiles": "C[C@@H]1CN(c2ccc(Nc3cc(Br)cn(C)c3=O)nc2)CCN1C(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisc0anh02u77qdd2mk0o8e3",
"routeId": "cmisc0ang02u27qddxtfi9pg7",
"moleculeId": "glsui451vso5ivzrugnbmz9s",
"parentId": "cmisc0anh02u67qddm56pryvp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130116245A1;0272;1364824\",\"rsmi\":\"O=[N+:9]([O-])[c:8]1[cH:7][cH:6][c:5]([N:4]2[CH2:3][C@@H:2]([CH3:1])[N:14]([C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[CH2:13][CH2:12]2)[cH:11][n:10]1>C.CO.[H][H].[Pd]>[CH3:1][C@@H:2]1[CH2:3][N:4]([c:5]2[cH:6][cH:7][c:8]([NH2:9])[n:10][cH:11]2)[CH2:12][CH2:13][N:14]1[C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21]\"}",
"molecule": {
"id": "glsui451vso5ivzrugnbmz9s",
"inchikey": "QPHUAFJMBHMUMT-LLVKDONJSA-N",
"smiles": "C[C@@H]1CN(c2ccc(N)nc2)CCN1C(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisc0anh02u97qddhils9w9c",
"routeId": "cmisc0ang02u27qddxtfi9pg7",
"moleculeId": "qb6w061sq1kbfuy6koskpiqv",
"parentId": "cmisc0anh02u77qdd2mk0o8e3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130116245A1;0271;1364823\",\"rsmi\":\"Br[c:5]1[cH:6][cH:7][c:8]([N+:9](=[O:10])[O-:11])[n:12][cH:13]1.[CH3:1][C@@H:2]1[CH2:3][NH:4][CH2:14][CH2:15][N:16]1[C:17](=[O:18])[O:19][C:20]([CH3:21])([CH3:22])[CH3:23]>CS(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][C@@H:2]1[CH2:3][N:4]([c:5]2[cH:6][cH:7][c:8]([N+:9](=[O:10])[O-:11])[n:12][cH:13]2)[CH2:14][CH2:15][N:16]1[C:17](=[O:18])[O:19][C:20]([CH3:21])([CH3:22])[CH3:23]\"}",
"molecule": {
"id": "qb6w061sq1kbfuy6koskpiqv",
"inchikey": "XONXLUBFVDTACE-LLVKDONJSA-N",
"smiles": "C[C@@H]1CN(c2ccc([N+](=O)[O-])nc2)CCN1C(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisc0anh02ua7qdd534opeo5",
"routeId": "cmisc0ang02u27qddxtfi9pg7",
"moleculeId": "v02szzykopdcehbfrzroc7xv",
"parentId": "cmisc0anh02u97qddhils9w9c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v02szzykopdcehbfrzroc7xv",
"inchikey": "DATRVIMZZZVHMP-MRVPVSSYSA-N",
"smiles": "C[C@@H]1CNCCN1C(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisc0anh02ub7qddlakv9e3t",
"routeId": "cmisc0ang02u27qddxtfi9pg7",
"moleculeId": "a30p1zzxqh2bhnex2a0w617j",
"parentId": "cmisc0anh02u97qddhils9w9c",
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"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a30p1zzxqh2bhnex2a0w617j",
"inchikey": "ATXXLNCPVSUCNK-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Br)cn1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0anh02u87qddoy78qlyb",
"routeId": "cmisc0ang02u27qddxtfi9pg7",
"moleculeId": "qn483ddq3cq18hpdmdozc0fi",
"parentId": "cmisc0anh02u67qddm56pryvp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qn483ddq3cq18hpdmdozc0fi",
"inchikey": "AOJAJTJZSBVNPU-UHFFFAOYSA-N",
"smiles": "Cn1cc(Br)cc(Br)c1=O"
},
"children": []
}
]
}
]
}
]
}
}