Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C(=O)c1ccc(Cl)c(Br)c1)c1ccccc1OCCCc1nnn[nH]1
InChiKey
ZHDKCFJPFMZSBJ-UHFFFAOYSA-N
Route Signature
9e98ee9697045eb9c8f678d3f7fdc8efdbae6e728c45990e463340537d38a4a1
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00o603y519ddmmv8jogy",
"signature": "9e98ee9697045eb9c8f678d3f7fdc8efdbae6e728c45990e463340537d38a4a1",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00o603y419ddy6gyovpv",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00667",
"moleculeId": "zqfntxf22sx5euvukpbzpkof",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "zqfntxf22sx5euvukpbzpkof",
"inchikey": "ZHDKCFJPFMZSBJ-UHFFFAOYSA-N",
"smiles": "CN(C(=O)c1ccc(Cl)c(Br)c1)c1ccccc1OCCCc1nnn[nH]1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00o703y619ddzwnmghtz",
"routeId": "cmisc00o603y519ddmmv8jogy",
"moleculeId": "zqfntxf22sx5euvukpbzpkof",
"parentId": null,
"reactionStepId": "zlfwb4t5sqqtl4hl1w551kis",
"isLeaf": false,
"molecule": {
"id": "zqfntxf22sx5euvukpbzpkof",
"inchikey": "ZHDKCFJPFMZSBJ-UHFFFAOYSA-N",
"smiles": "CN(C(=O)c1ccc(Cl)c(Br)c1)c1ccccc1OCCCc1nnn[nH]1"
},
"reactionStep": {
"id": "zlfwb4t5sqqtl4hl1w551kis",
"reactionHash": "f95028a552036faa643e982a4899e9e86e46e4ec7641a93b9d0a694db4449722",
"template": null,
"metadata": "{\"ID\":\"US20100152207A1;0422;898278\",\"rsmi\":\"CCCC[Sn](CCCC)(CCCC)[N:20]=[N+:22]=[N-:21].[CH3:1][N:2]([C:3](=[O:4])[c:5]1[cH:6][c:7]([Br:8])[c:9]([Cl:10])[cH:11][cH:12]1)[c:13]1[c:14]([O:15][CH2:16][CH2:17][CH2:18][C:19]#[N:23])[cH:24][cH:25][cH:26][cH:27]1>CC[Al](CC)CC.Cc1ccccc1.Cl>[CH3:1][N:2]([C:3](=[O:4])[c:5]1[cH:6][c:7]([Br:8])[c:9]([Cl:10])[cH:11][cH:12]1)[c:13]1[c:14]([O:15][CH2:16][CH2:17][CH2:18][c:19]2[n:20][n:21][n:22][nH:23]2)[cH:24][cH:25][cH:26][cH:27]1\"}"
},
"children": [
{
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"routeId": "cmisc00o603y519ddmmv8jogy",
"moleculeId": "geh7g5o82v2xiqh1006t2wy6",
"parentId": "cmisc00o703y619ddzwnmghtz",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "geh7g5o82v2xiqh1006t2wy6",
"inchikey": "JKVRTUCVPZTEQZ-UHFFFAOYSA-N",
"smiles": "CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[N]=[N+]=[N-]"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00o703y819dd1ktqnnqk",
"routeId": "cmisc00o603y519ddmmv8jogy",
"moleculeId": "cj98j89imi7dm4ijzlli14xz",
"parentId": "cmisc00o703y619ddzwnmghtz",
"reactionStepId": "zpk0gx6jzpn5ah4373wwpnav",
"isLeaf": false,
"molecule": {
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"inchikey": "MYXHUGHLNBMDFI-UHFFFAOYSA-N",
"smiles": "CN(C(=O)c1ccc(Cl)c(Br)c1)c1ccccc1OCCCC#N"
},
"reactionStep": {
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"reactionHash": "f6f16a5282dbd5318d945573cd9712758a9a4fded8c777641fff1266bc100144",
"template": null,
"metadata": "{\"ID\":\"US20100152207A1;0421;898277\",\"rsmi\":\"Br[CH2:16][CH2:17][CH2:18][C:19]#[N:20].[CH3:1][N:2]([C:3](=[O:4])[c:5]1[cH:6][c:7]([Br:8])[c:9]([Cl:10])[cH:11][cH:12]1)[c:13]1[c:14]([OH:15])[cH:21][cH:22][cH:23][cH:24]1>CN(C)C=O>[CH3:1][N:2]([C:3](=[O:4])[c:5]1[cH:6][c:7]([Br:8])[c:9]([Cl:10])[cH:11][cH:12]1)[c:13]1[c:14]([O:15][CH2:16][CH2:17][CH2:18][C:19]#[N:20])[cH:21][cH:22][cH:23][cH:24]1\"}"
},
"children": [
{
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"parentId": "cmisc00o703y819dd1ktqnnqk",
"reactionStepId": "ofjwmkaqf2rx3c6sn9wc95xx",
"isLeaf": false,
"molecule": {
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"inchikey": "YKGMQTSPZDGJRD-UHFFFAOYSA-N",
"smiles": "CN(C(=O)c1ccc(Cl)c(Br)c1)c1ccccc1O"
},
"reactionStep": {
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"reactionHash": "cf5c29369391de27059e708b6f0314899030905509826aed409b9ca0ffb01ce3",
"template": null,
"metadata": "{\"ID\":\"US20100152207A1;0289;898224\",\"rsmi\":\"C[O:15][c:14]1[c:13]([N:2]([CH3:1])[C:3](=[O:4])[c:5]2[cH:6][c:7]([Br:8])[c:9]([Cl:10])[cH:11][cH:12]2)[cH:19][cH:18][cH:17][cH:16]1>BrB(Br)Br.ClCCl>[CH3:1][N:2]([C:3](=[O:4])[c:5]1[cH:6][c:7]([Br:8])[c:9]([Cl:10])[cH:11][cH:12]1)[c:13]1[c:14]([OH:15])[cH:16][cH:17][cH:18][cH:19]1\"}"
},
"children": [
{
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"moleculeId": "a1vvinf9f765x95a2wmqe9pf",
"parentId": "cmisc00o803y919ddh5tfcd56",
"reactionStepId": "nn4phaa413v10of5j9n2jf9a",
"isLeaf": false,
"molecule": {
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"inchikey": "SIJKCJLLPGLMEI-UHFFFAOYSA-N",
"smiles": "COc1ccccc1N(C)C(=O)c1ccc(Cl)c(Br)c1"
},
"reactionStep": {
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"reactionHash": "4f6bc0ebd0651afa6cdb68e15b448d5d5157272e06c3ccdd2fb89fdc5a92987c",
"template": null,
"metadata": "{\"ID\":\"US20100152207A1;0275;898220\",\"rsmi\":\"I[CH3:6].[CH3:1][O:2][c:3]1[c:4]([NH:5][C:7](=[O:8])[c:9]2[cH:10][c:11]([Br:12])[c:13]([Cl:14])[cH:15][cH:16]2)[cH:17][cH:18][cH:19][cH:20]1>CN(C)C=O.[HH].[Na+]>[CH3:1][O:2][c:3]1[c:4]([N:5]([CH3:6])[C:7](=[O:8])[c:9]2[cH:10][c:11]([Br:12])[c:13]([Cl:14])[cH:15][cH:16]2)[cH:17][cH:18][cH:19][cH:20]1\"}"
},
"children": [
{
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"routeId": "cmisc00o603y519ddmmv8jogy",
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"parentId": "cmisc00o803yb19dd51ubgujo",
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"isLeaf": true,
"molecule": {
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"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00o803yd19dd8kxdf2m0",
"routeId": "cmisc00o603y519ddmmv8jogy",
"moleculeId": "dju8p4ea2j0c0si2u4tnndtv",
"parentId": "cmisc00o803yb19dd51ubgujo",
"reactionStepId": "go06btelu1btege87eee5uf9",
"isLeaf": false,
"molecule": {
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"inchikey": "SQEGVUOYJGPJIB-UHFFFAOYSA-N",
"smiles": "COc1ccccc1NC(=O)c1ccc(Cl)c(Br)c1"
},
"reactionStep": {
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"reactionHash": "d9bcdb4428b0ea14cea88778716821e4cdc5b22712e6abacf51c933181bce4fd",
"template": null,
"metadata": "{\"ID\":\"US20100152207A1;0274;898219\",\"rsmi\":\"Cl[C:6](=[O:7])[c:8]1[cH:9][c:10]([Br:11])[c:12]([Cl:13])[cH:14][cH:15]1.[CH3:1][O:2][c:3]1[c:4]([NH2:5])[cH:16][cH:17][cH:18][cH:19]1>CCN(CC)CC.ClCCl>[CH3:1][O:2][c:3]1[c:4]([NH:5][C:6](=[O:7])[c:8]2[cH:9][c:10]([Br:11])[c:12]([Cl:13])[cH:14][cH:15]2)[cH:16][cH:17][cH:18][cH:19]1\"}"
},
"children": [
{
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"molecule": {
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"smiles": "COc1ccccc1N"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00o803yf19ddn5jjlsxo",
"routeId": "cmisc00o603y519ddmmv8jogy",
"moleculeId": "jjifwg9g9ii2qzknkvg348t3",
"parentId": "cmisc00o803yd19dd8kxdf2m0",
"reactionStepId": "rkajdnxm6sayijw4y50470bl",
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"molecule": {
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"inchikey": "CHOSHMAFWKKQQF-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccc(Cl)c(Br)c1"
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"reactionStep": {
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"reactionHash": "966cdc82575fa652d147ceaefe34e74baae149194ead3035688450bef306d65a",
"template": null,
"metadata": "{\"ID\":\"US20100152207A1;0273;898218\",\"rsmi\":\"O=C(Cl)C(=O)[Cl:3].O[C:2](=[O:1])[c:4]1[cH:5][c:6]([Br:7])[c:8]([Cl:9])[cH:10][cH:11]1>CN(C)C=O.ClCCl>[O:1]=[C:2]([Cl:3])[c:4]1[cH:5][c:6]([Br:7])[c:8]([Cl:9])[cH:10][cH:11]1\"}"
},
"children": [
{
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"molecule": {
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"smiles": "O=C(Cl)C(=O)Cl"
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{
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}
]
}
]
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}
]
},
{
"id": "cmisc00o803ya19ddemkeuaz7",
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"smiles": "N#CCCCBr"
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}
]
}
]
}
}