Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(NO)c1cccc(CC(=O)N(CCO)c2ccccc2)c1
InChiKey
MSFDDWNQFRLDNL-UHFFFAOYSA-N
Route Content Hash
3c04ecf5b84d80d815e18d15f8d13add51c7b59f6595104b67578047abe86d88
Route Signature
7e3e7ec0e975270d172e11be56e15c2884f719bb7658d7274a0394b49bda3ac1
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": "cmisc085d02aa5iddawbp0yik",
"signature": "7e3e7ec0e975270d172e11be56e15c2884f719bb7658d7274a0394b49bda3ac1",
"contentHash": "3c04ecf5b84d80d815e18d15f8d13add51c7b59f6595104b67578047abe86d88",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc085d02a95idd438b7pqu",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01399",
"moleculeId": "teh9kecib8wbtuarmxs1mfyu",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "teh9kecib8wbtuarmxs1mfyu",
"inchikey": "MSFDDWNQFRLDNL-UHFFFAOYSA-N",
"smiles": "O=C(NO)c1cccc(CC(=O)N(CCO)c2ccccc2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc085e02ab5iddbzgwigoy",
"routeId": "cmisc085d02aa5iddawbp0yik",
"moleculeId": "teh9kecib8wbtuarmxs1mfyu",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140288119A1;0281;1588364\",\"rsmi\":\"CC(C)(C)[Si](C)(C)[O:14][CH2:13][CH2:12][N:11]([C:9]([CH2:8][c:7]1[cH:6][c:5]([C:2](=[O:1])[NH:3][OH:4])[cH:23][cH:22][cH:21]1)=[O:10])[c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1>CCO.Cl>[O:1]=[C:2]([NH:3][OH:4])[c:5]1[cH:6][c:7]([CH2:8][C:9](=[O:10])[N:11]([CH2:12][CH2:13][OH:14])[c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[cH:21][cH:22][cH:23]1\"}",
"molecule": {
"id": "teh9kecib8wbtuarmxs1mfyu",
"inchikey": "MSFDDWNQFRLDNL-UHFFFAOYSA-N",
"smiles": "O=C(NO)c1cccc(CC(=O)N(CCO)c2ccccc2)c1"
},
"children": [
{
"id": "cmisc085e02ac5iddo7hzn30v",
"routeId": "cmisc085d02aa5iddawbp0yik",
"moleculeId": "tuveg1gmx3qu4avtfpbupz0c",
"parentId": "cmisc085e02ab5iddbzgwigoy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140288119A1;0280;1588363\",\"rsmi\":\"CO[C:20]([c:19]1[cH:18][cH:17][cH:16][c:15]([CH2:14][C:12]([N:11]([CH2:10][CH2:9][O:8][Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7])[c:25]2[cH:26][cH:27][cH:28][cH:29][cH:30]2)=[O:13])[cH:24]1)=[O:21].[NH2:22][OH:23]>C1CCOC1.CC(C)O.CO.Cl.ClC(Cl)Cl.C#N.Cl.[K+].N>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH2:10][N:11]([C:12](=[O:13])[CH2:14][c:15]1[cH:16][cH:17][cH:18][c:19]([C:20](=[O:21])[NH:22][OH:23])[cH:24]1)[c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1\"}",
"molecule": {
"id": "tuveg1gmx3qu4avtfpbupz0c",
"inchikey": "VZDKYLYHECVLLJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCCN(C(=O)Cc1cccc(C(=O)NO)c1)c1ccccc1"
},
"children": [
{
"id": "cmisc085e02ad5idd1ux4asf6",
"routeId": "cmisc085d02aa5iddawbp0yik",
"moleculeId": "pdu3uuna1u53bdtanrqgi42h",
"parentId": "cmisc085e02ac5iddo7hzn30v",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140288119A1;0279;1588362\",\"rsmi\":\"O[C:9]([CH2:8][c:7]1[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:30][cH:29][cH:28]1)=[O:10].[NH:11]([CH2:12][CH2:13][O:14][Si:15]([CH3:16])([CH3:17])[C:18]([CH3:19])([CH3:20])[CH3:21])[c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1>CC(C)O.ClC(Cl)Cl.ClCCCl.ClCCl>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([CH2:8][C:9](=[O:10])[N:11]([CH2:12][CH2:13][O:14][Si:15]([CH3:16])([CH3:17])[C:18]([CH3:19])([CH3:20])[CH3:21])[c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[cH:28][cH:29][cH:30]1\"}",
"molecule": {
"id": "pdu3uuna1u53bdtanrqgi42h",
"inchikey": "KKZVXKUKYPROJY-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc(CC(=O)N(CCO[Si](C)(C)C(C)(C)C)c2ccccc2)c1"
},
"children": [
{
"id": "cmisc085f02af5iddz20evc52",
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"parentId": "cmisc085e02ad5idd1ux4asf6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140288119A1;0250;1588350\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][CH2:9][CH2:10][NH:11][c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1>ClCCl.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH2:10][NH:11][c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1\"}",
"molecule": {
"id": "tey3n09jyja5hm6mxlg1beuy",
"inchikey": "BRVFSWBAAITLFH-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCCNc1ccccc1"
},
"children": [
{
"id": "cmisc085f02ah5idda2tr7bd9",
"routeId": "cmisc085d02aa5iddawbp0yik",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisc085f02af5iddz20evc52",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisc085f02ai5idde9lhftt7",
"routeId": "cmisc085d02aa5iddawbp0yik",
"moleculeId": "iel9zivoruwtqcs2j2bwov1d",
"parentId": "cmisc085f02af5iddz20evc52",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140288119A1;0249;1588349\",\"rsmi\":\"O=[CH:3][CH2:2][OH:1].[NH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1>CC(=O)OB(OC(C)=O)OC(C)=O.ClCCCl.[Na+]>[OH:1][CH2:2][CH2:3][NH:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1\"}",
"molecule": {
"id": "iel9zivoruwtqcs2j2bwov1d",
"inchikey": "MWGATWIBSKHFMR-UHFFFAOYSA-N",
"smiles": "OCCNc1ccccc1"
},
"children": [
{
"id": "cmisc085f02ak5iddk1z82mcv",
"routeId": "cmisc085d02aa5iddawbp0yik",
"moleculeId": "zh1bm7hn74vn13855grxmwmq",
"parentId": "cmisc085f02ai5idde9lhftt7",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
"id": "zh1bm7hn74vn13855grxmwmq",
"inchikey": "PAYRUJLWNCNPSJ-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1"
},
"children": []
},
{
"id": "cmisc085f02al5idd4947b3i7",
"routeId": "cmisc085d02aa5iddawbp0yik",
"moleculeId": "lgy3r4jz5m5719ns1upoi29j",
"parentId": "cmisc085f02ai5idde9lhftt7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lgy3r4jz5m5719ns1upoi29j",
"inchikey": "WGCNASOHLSPBMP-UHFFFAOYSA-N",
"smiles": "O=CCO"
},
"children": []
}
]
}
]
},
{
"id": "cmisc085f02ag5idd9dbxm2p0",
"routeId": "cmisc085d02aa5iddawbp0yik",
"moleculeId": "fxxfjxq0hiduhofdwj64mppp",
"parentId": "cmisc085e02ad5idd1ux4asf6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140288119A1;0278;1588361\",\"rsmi\":\"C[O:13][C:11]([CH2:10][c:9]1[cH:8][cH:7][cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:14]1)=[O:12]>CO.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][cH:8][c:9]([CH2:10][C:11](=[O:12])[OH:13])[cH:14]1\"}",
"molecule": {
"id": "fxxfjxq0hiduhofdwj64mppp",
"inchikey": "DLWWJGQWXNOQCE-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc(CC(=O)O)c1"
},
"children": [
{
"id": "cmisc085f02aj5idd9kf3xr27",
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"molecule": {
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"smiles": "COC(=O)Cc1cccc(C(=O)OC)c1"
},
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}
]
}
]
},
{
"id": "cmisc085e02ae5idd4znbw9h0",
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"molecule": {
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"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
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}
]
}
]
}
}