Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCN(CCCNC(=O)c2cccc(Nc3cccc(C(=O)Nc4ccncc4)c3)c2)CC1
InChiKey
IMHACBINLJREEK-UHFFFAOYSA-N
Route Content Hash
6de274cf2f14d70c4ea12881616877a2e9d8ae3e08cb8e445d590101c6b848c5
Route Signature
9de1513781e9ec5260af00e462671a4965f2322f04c5286774734ec5ac85f8b3
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwrm00clzfddntqyp2mc",
"signature": "9de1513781e9ec5260af00e462671a4965f2322f04c5286774734ec5ac85f8b3",
"contentHash": "6de274cf2f14d70c4ea12881616877a2e9d8ae3e08cb8e445d590101c6b848c5",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc0fqj00dsbodddptwinu4",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-07932",
"moleculeId": "nth1rcbfwt34ci3c6j1mgzj2",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "nth1rcbfwt34ci3c6j1mgzj2",
"inchikey": "IMHACBINLJREEK-UHFFFAOYSA-N",
"smiles": "CN1CCN(CCCNC(=O)c2cccc(Nc3cccc(C(=O)Nc4ccncc4)c3)c2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwrm00cmzfddt79qezms",
"routeId": "cmisbzwrm00clzfddntqyp2mc",
"moleculeId": "nth1rcbfwt34ci3c6j1mgzj2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150315173A1;0174;1779696\",\"rsmi\":\"Br[c:14]1[cH:13][c:12]([C:10]([NH:9][CH2:8][CH2:7][CH2:6][N:5]2[CH2:4][CH2:3][N:2]([CH3:1])[CH2:35][CH2:34]2)=[O:11])[cH:33][cH:32][cH:31]1.[NH2:15][c:16]1[cH:17][c:18]([C:19](=[O:20])[NH:21][c:22]2[cH:23][cH:24][n:25][cH:26][cH:27]2)[cH:28][cH:29][cH:30]1>CC(C)(C)O.CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.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.[K+].[K+].[Pd].[Pd]>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH2:6][CH2:7][CH2:8][NH:9][C:10](=[O:11])[c:12]2[cH:13][c:14]([NH:15][c:16]3[cH:17][c:18]([C:19](=[O:20])[NH:21][c:22]4[cH:23][cH:24][n:25][cH:26][cH:27]4)[cH:28][cH:29][cH:30]3)[cH:31][cH:32][cH:33]2)[CH2:34][CH2:35]1\"}",
"molecule": {
"id": "nth1rcbfwt34ci3c6j1mgzj2",
"inchikey": "IMHACBINLJREEK-UHFFFAOYSA-N",
"smiles": "CN1CCN(CCCNC(=O)c2cccc(Nc3cccc(C(=O)Nc4ccncc4)c3)c2)CC1"
},
"children": [
{
"id": "cmisbzwrn00cnzfddovkifkts",
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"moleculeId": "qtwj3yi3bxjl0jdmvs2whlcg",
"parentId": "cmisbzwrm00cmzfddt79qezms",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150315173A1;0172;1779695\",\"rsmi\":\"Cl[C:10](=[O:11])[c:12]1[cH:13][c:14]([Br:15])[cH:16][cH:17][cH:18]1.[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH2:6][CH2:7][CH2:8][NH2:9])[CH2:19][CH2:20]1>ClCCl.[Na+].O>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH2:6][CH2:7][CH2:8][NH:9][C:10](=[O:11])[c:12]2[cH:13][c:14]([Br:15])[cH:16][cH:17][cH:18]2)[CH2:19][CH2:20]1\"}",
"molecule": {
"id": "qtwj3yi3bxjl0jdmvs2whlcg",
"inchikey": "PODCOWGLXBWDIA-UHFFFAOYSA-N",
"smiles": "CN1CCN(CCCNC(=O)c2cccc(Br)c2)CC1"
},
"children": [
{
"id": "cmisbzwrn00cpzfddrwhrxb48",
"routeId": "cmisbzwrm00clzfddntqyp2mc",
"moleculeId": "gg3bn2jb4vf9utx5p7mvyo5u",
"parentId": "cmisbzwrn00cnzfddovkifkts",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gg3bn2jb4vf9utx5p7mvyo5u",
"inchikey": "RGUABPVONIGVAT-UHFFFAOYSA-N",
"smiles": "CN1CCN(CCCN)CC1"
},
"children": []
},
{
"id": "cmisbzwrn00cqzfddkf8nnxno",
"routeId": "cmisbzwrm00clzfddntqyp2mc",
"moleculeId": "m5u2te8n64akkwo8qt24ttxm",
"parentId": "cmisbzwrn00cnzfddovkifkts",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m5u2te8n64akkwo8qt24ttxm",
"inchikey": "PBOOZQFGWNZNQE-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1cccc(Br)c1"
},
"children": []
}
]
},
{
"id": "cmisbzwrn00cozfddk6bnpy0z",
"routeId": "cmisbzwrm00clzfddntqyp2mc",
"moleculeId": "l0ayn7thonwa2iewuf4jyv6e",
"parentId": "cmisbzwrm00cmzfddt79qezms",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150315173A1;0149;1779683\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][cH:5][c:6]([C:7](=[O:8])[NH:9][c:10]2[cH:11][cH:12][n:13][cH:14][cH:15]2)[cH:16]1>CCO.[Pd]>[NH2:1][c:2]1[cH:3][cH:4][cH:5][c:6]([C:7](=[O:8])[NH:9][c:10]2[cH:11][cH:12][n:13][cH:14][cH:15]2)[cH:16]1\"}",
"molecule": {
"id": "l0ayn7thonwa2iewuf4jyv6e",
"inchikey": "WSNQYOOHVQMUSP-UHFFFAOYSA-N",
"smiles": "Nc1cccc(C(=O)Nc2ccncc2)c1"
},
"children": [
{
"id": "cmisbzwrn00crzfddloun5clr",
"routeId": "cmisbzwrm00clzfddntqyp2mc",
"moleculeId": "bgug8jhdfdibaydc7scofkc4",
"parentId": "cmisbzwrn00cozfddk6bnpy0z",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150315173A1;0147;1779682\",\"rsmi\":\"Cl[C:2](=[O:1])[c:10]1[cH:11][c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17][cH:18]1.[NH2:3][c:4]1[cH:5][cH:6][n:7][cH:8][cH:9]1>ClCCl.[Na+].O>[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][n:7][cH:8][cH:9]1)[c:10]1[cH:11][c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17][cH:18]1\"}",
"molecule": {
"id": "bgug8jhdfdibaydc7scofkc4",
"inchikey": "DIRVALIWAZNVIT-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccncc1)c1cccc([N+](=O)[O-])c1"
},
"children": [
{
"id": "cmisbzwrn00cszfdd1itywqa9",
"routeId": "cmisbzwrm00clzfddntqyp2mc",
"moleculeId": "qvh411k5qlvzejd3333hemuc",
"parentId": "cmisbzwrn00crzfddloun5clr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qvh411k5qlvzejd3333hemuc",
"inchikey": "NUKYPUAOHBNCPY-UHFFFAOYSA-N",
"smiles": "Nc1ccncc1"
},
"children": []
},
{
"id": "cmisbzwrn00ctzfddahu9me7y",
"routeId": "cmisbzwrm00clzfddntqyp2mc",
"moleculeId": "cae1322pha1j6w52tml6ayj8",
"parentId": "cmisbzwrn00crzfddloun5clr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cae1322pha1j6w52tml6ayj8",
"inchikey": "NXTNASSYJUXJDV-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1cccc([N+](=O)[O-])c1"
},
"children": []
}
]
}
]
}
]
}
}