Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)N(C)c1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChiKey
YUTQNVDHIPEDLL-UHFFFAOYSA-N
Route Content Hash
53538486dcb2746db0ac58283d1ded3704137e9e1cdde39b7f3c72a49dbe9d1a
Route Signature
94ba7a4e0631f56ba4479735f9dbae3a89e54d8543e9aca4d449cc9c9663d8f8
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": "cmisc085j02b15iddaaz0gsv1",
"signature": "94ba7a4e0631f56ba4479735f9dbae3a89e54d8543e9aca4d449cc9c9663d8f8",
"contentHash": "53538486dcb2746db0ac58283d1ded3704137e9e1cdde39b7f3c72a49dbe9d1a",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc085i02b05iddp3gu2b0k",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00139",
"moleculeId": "gsdnls7rkk03hgvcsh68235o",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "gsdnls7rkk03hgvcsh68235o",
"inchikey": "YUTQNVDHIPEDLL-UHFFFAOYSA-N",
"smiles": "CC(=O)N(C)c1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc085j02b25iddtlcfg4gs",
"routeId": "cmisc085j02b15iddaaz0gsv1",
"moleculeId": "gsdnls7rkk03hgvcsh68235o",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080280919A1;0597;632318\",\"rsmi\":\"I[CH3:5].[CH3:1][C:2](=[O:3])[NH:4][c:6]1[cH:7][c:8]([CH2:9][CH2:10][N:11]2[CH2:12][CH2:13][N:14]([c:15]3[c:16]4[cH:17][cH:18][c:19]([CH3:20])[n:21][c:22]4[cH:23][cH:24][cH:25]3)[CH2:26][CH2:27]2)[cH:28][cH:29][cH:30]1>C1CCOC1.[HH].[Na+]>[CH3:1][C:2](=[O:3])[N:4]([CH3:5])[c:6]1[cH:7][c:8]([CH2:9][CH2:10][N:11]2[CH2:12][CH2:13][N:14]([c:15]3[c:16]4[cH:17][cH:18][c:19]([CH3:20])[n:21][c:22]4[cH:23][cH:24][cH:25]3)[CH2:26][CH2:27]2)[cH:28][cH:29][cH:30]1\"}",
"molecule": {
"id": "gsdnls7rkk03hgvcsh68235o",
"inchikey": "YUTQNVDHIPEDLL-UHFFFAOYSA-N",
"smiles": "CC(=O)N(C)c1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1"
},
"children": [
{
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"routeId": "cmisc085j02b15iddaaz0gsv1",
"moleculeId": "j12xq45oy3c733mdpusieis3",
"parentId": "cmisc085j02b25iddtlcfg4gs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080280919A1;0203;632225\",\"rsmi\":\"Cl[C:2]([CH3:1])=[O:3].[NH2:4][c:5]1[cH:6][c:7]([CH2:8][CH2:9][N:10]2[CH2:11][CH2:12][N:13]([c:14]3[c:15]4[cH:16][cH:17][c:18]([CH3:19])[n:20][c:21]4[cH:22][cH:23][cH:24]3)[CH2:25][CH2:26]2)[cH:27][cH:28][cH:29]1>>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][c:7]([CH2:8][CH2:9][N:10]2[CH2:11][CH2:12][N:13]([c:14]3[c:15]4[cH:16][cH:17][c:18]([CH3:19])[n:20][c:21]4[cH:22][cH:23][cH:24]3)[CH2:25][CH2:26]2)[cH:27][cH:28][cH:29]1\"}",
"molecule": {
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"inchikey": "ZCJYRUIJZMZVJE-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1"
},
"children": [
{
"id": "cmisc085k02b55iddnexwqkb4",
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"moleculeId": "eusmw5nvkgj6xw4iukfwwzxn",
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"isLeaf": true,
"reactionHash": null,
"template": null,
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"molecule": {
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"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"children": []
},
{
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"routeId": "cmisc085j02b15iddaaz0gsv1",
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"parentId": "cmisc085k02b35iddyddv9yjh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080280919A1;0170;632212\",\"rsmi\":\"O=[N+:20]([O-])[c:19]1[cH:18][cH:17][cH:16][c:15]([CH2:14][CH2:13][N:12]2[CH2:11][CH2:10][N:9]([c:8]3[cH:7][cH:6][cH:5][c:4]4[n:3][c:2]([CH3:1])[cH:26][cH:25][c:24]43)[CH2:23][CH2:22]2)[cH:21]1>CO.O.Cl.[Fe].N>[CH3:1][c:2]1[n:3][c:4]2[cH:5][cH:6][cH:7][c:8]([N:9]3[CH2:10][CH2:11][N:12]([CH2:13][CH2:14][c:15]4[cH:16][cH:17][cH:18][c:19]([NH2:20])[cH:21]4)[CH2:22][CH2:23]3)[c:24]2[cH:25][cH:26]1\"}",
"molecule": {
"id": "wvjebhke6317958ipbh1jx5b",
"inchikey": "CXPIOUOGSWEOAR-UHFFFAOYSA-N",
"smiles": "Cc1ccc2c(N3CCN(CCc4cccc(N)c4)CC3)cccc2n1"
},
"children": [
{
"id": "cmisc085k02b75idd1710hiq4",
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"moleculeId": "l82qzdd2q3qeb9bu18jm9j6v",
"parentId": "cmisc085k02b65iddz2zrcwxy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080280919A1;0168;632211\",\"rsmi\":\"CS(=O)(=O)O[CH2:13][CH2:14][c:15]1[cH:16][c:17]([N+:18](=[O:19])[O-:20])[cH:21][cH:22][cH:23]1.[CH3:1][c:2]1[n:3][c:4]2[cH:5][cH:6][cH:7][c:8]([N:9]3[CH2:10][CH2:11][NH:12][CH2:24][CH2:25]3)[c:26]2[cH:27][cH:28]1>CCN(C(C)C)C(C)C.CN(C)C=O>[CH3:1][c:2]1[n:3][c:4]2[cH:5][cH:6][cH:7][c:8]([N:9]3[CH2:10][CH2:11][N:12]([CH2:13][CH2:14][c:15]4[cH:16][c:17]([N+:18](=[O:19])[O-:20])[cH:21][cH:22][cH:23]4)[CH2:24][CH2:25]3)[c:26]2[cH:27][cH:28]1\"}",
"molecule": {
"id": "l82qzdd2q3qeb9bu18jm9j6v",
"inchikey": "OZYLFKLDXUCYSS-UHFFFAOYSA-N",
"smiles": "Cc1ccc2c(N3CCN(CCc4cccc([N+](=O)[O-])c4)CC3)cccc2n1"
},
"children": [
{
"id": "cmisc085k02b85iddvm22lq75",
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"moleculeId": "p45vty81ryst2ue0oll3wv0w",
"parentId": "cmisc085k02b75idd1710hiq4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080280919A1;0166;632210\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][CH2:7][c:8]1[cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15][cH:16]1>CCN(CC)CC.ClCCl.O>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][CH2:7][c:8]1[cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15][cH:16]1\"}",
"molecule": {
"id": "p45vty81ryst2ue0oll3wv0w",
"inchikey": "XVUGJKOKDLWVJJ-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OCCc1cccc([N+](=O)[O-])c1"
},
"children": [
{
"id": "cmisc085k02ba5idd5vsn7zgi",
"routeId": "cmisc085j02b15iddaaz0gsv1",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc085k02b85iddvm22lq75",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
},
{
"id": "cmisc085l02bb5iddp1nr9m7q",
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"molecule": {
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"smiles": "O=[N+]([O-])c1cccc(CCO)c1"
},
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}
]
},
{
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"parentId": "cmisc085k02b75idd1710hiq4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080280919A1;0164;632209\",\"rsmi\":\"CC(C)(C)OC(=O)[N:12]1[CH2:11][CH2:10][N:9]([c:8]2[cH:7][cH:6][cH:5][c:4]3[n:3][c:2]([CH3:1])[cH:17][cH:16][c:15]32)[CH2:14][CH2:13]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][c:2]1[n:3][c:4]2[cH:5][cH:6][cH:7][c:8]([N:9]3[CH2:10][CH2:11][NH:12][CH2:13][CH2:14]3)[c:15]2[cH:16][cH:17]1\"}",
"molecule": {
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"inchikey": "PZNAAXFCMFHGNR-UHFFFAOYSA-N",
"smiles": "Cc1ccc2c(N3CCNCC3)cccc2n1"
},
"children": [
{
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},
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}
]
}
]
}
]
}
]
},
{
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"molecule": {
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"smiles": "CI"
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}
}