Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(N=[N+]=[N-])cc1
InChiKey
WBXIISWNBYNPBI-UHFFFAOYSA-N
Route Signature
1105c708182cd63dbf65ebda36c7389687546a891f493695fa4b65c9d86b79e2
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00lh03n819ddkp6now28",
"signature": "1105c708182cd63dbf65ebda36c7389687546a891f493695fa4b65c9d86b79e2",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00lh03n719ddcf5au0r7",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00321",
"moleculeId": "o325yakg607s1tk7da4f479s",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "o325yakg607s1tk7da4f479s",
"inchikey": "WBXIISWNBYNPBI-UHFFFAOYSA-N",
"smiles": "CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(N=[N+]=[N-])cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00li03n919dd4bfynt1i",
"routeId": "cmisc00lh03n819ddkp6now28",
"moleculeId": "o325yakg607s1tk7da4f479s",
"parentId": null,
"reactionStepId": "h918ks8tuane58b7zleh4tkp",
"isLeaf": false,
"molecule": {
"id": "o325yakg607s1tk7da4f479s",
"inchikey": "WBXIISWNBYNPBI-UHFFFAOYSA-N",
"smiles": "CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(N=[N+]=[N-])cc1"
},
"reactionStep": {
"id": "h918ks8tuane58b7zleh4tkp",
"reactionHash": "f74731e3209f7b15dd034e5f51d871c77b61aca94c6b0c8cfbe7b8f7b8bf8fa1",
"template": null,
"metadata": "{\"ID\":\"US04311696;;92023\",\"rsmi\":\"Cl[C:5]([CH:4]([CH:2]([CH3:1])[CH3:3])[c:24]1[cH:25][cH:26][c:27]([N:28]=[N+:29]=[N-:30])[cH:31][cH:32]1)=[O:6].[OH:7][CH:8]([C:9]#[N:10])[c:11]1[cH:12][c:13]([O:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[cH:21][cH:22][cH:23]1>CCN(CC)CC.ClCCl>[CH3:1][CH:2]([CH3:3])[CH:4]([C:5](=[O:6])[O:7][CH:8]([C:9]#[N:10])[c:11]1[cH:12][c:13]([O:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[cH:21][cH:22][cH:23]1)[c:24]1[cH:25][cH:26][c:27]([N:28]=[N+:29]=[N-:30])[cH:31][cH:32]1\"}"
},
"children": [
{
"id": "cmisc00li03na19ddfdwq4278",
"routeId": "cmisc00lh03n819ddkp6now28",
"moleculeId": "ycuyhhmtpax9d0niu31gu347",
"parentId": "cmisc00li03n919dd4bfynt1i",
"reactionStepId": "glnes9pjszg37w2pa93kl41g",
"isLeaf": false,
"molecule": {
"id": "ycuyhhmtpax9d0niu31gu347",
"inchikey": "JEYMUORMLAZDRQ-UHFFFAOYSA-N",
"smiles": "CC(C)C(C(=O)Cl)c1ccc(N=[N+]=[N-])cc1"
},
"reactionStep": {
"id": "glnes9pjszg37w2pa93kl41g",
"reactionHash": "faa4fb1f59477de6f5dbfeb15519e8ec84390167a735433462cac188c89a07ce",
"template": null,
"metadata": "{\"ID\":\"US04311696;;92022\",\"rsmi\":\"O=S(Cl)[Cl:7].O[C:5]([CH:4]([CH:2]([CH3:1])[CH3:3])[c:8]1[cH:9][cH:10][c:11]([N:12]=[N+:13]=[N-:14])[cH:15][cH:16]1)=[O:6]>>[CH3:1][CH:2]([CH3:3])[CH:4]([C:5](=[O:6])[Cl:7])[c:8]1[cH:9][cH:10][c:11]([N:12]=[N+:13]=[N-:14])[cH:15][cH:16]1\"}"
},
"children": [
{
"id": "cmisc00li03nc19ddpokpg7it",
"routeId": "cmisc00lh03n819ddkp6now28",
"moleculeId": "eqkp93jzbljvkbmdw2vvbnlc",
"parentId": "cmisc00li03na19ddfdwq4278",
"reactionStepId": "t0durjk5gkdk3e88kdys2xna",
"isLeaf": false,
"molecule": {
"id": "eqkp93jzbljvkbmdw2vvbnlc",
"inchikey": "VUYFGFNPPIAREG-UHFFFAOYSA-N",
"smiles": "CC(C)C(C(=O)O)c1ccc(N=[N+]=[N-])cc1"
},
"reactionStep": {
"id": "t0durjk5gkdk3e88kdys2xna",
"reactionHash": "899f4cff18c48ef37d7bc643190c5378b97595fb4c821c4fe1dbafd4a696dd19",
"template": null,
"metadata": "{\"ID\":\"US04311696;;92021\",\"rsmi\":\"c1ccc(C[O:7][C:5]([CH:4]([CH:2]([CH3:1])[CH3:3])[c:8]2[cH:9][cH:10][c:11]([N:12]=[N+:13]=[N-:14])[cH:15][cH:16]2)=[O:6])cc1>C1COCCO1.O.[Na+].O>[CH3:1][CH:2]([CH3:3])[CH:4]([C:5](=[O:6])[OH:7])[c:8]1[cH:9][cH:10][c:11]([N:12]=[N+:13]=[N-:14])[cH:15][cH:16]1\"}"
},
"children": [
{
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"routeId": "cmisc00lh03n819ddkp6now28",
"moleculeId": "j4pbvwl300qusqeaq8lcfknf",
"parentId": "cmisc00li03nc19ddpokpg7it",
"reactionStepId": "v80o8uwrt4lyx5d9u7fzll2o",
"isLeaf": false,
"molecule": {
"id": "j4pbvwl300qusqeaq8lcfknf",
"inchikey": "AIRJFDQAJYZJFY-UHFFFAOYSA-N",
"smiles": "CC(C)C(C(=O)OCc1ccccc1)c1ccc(N=[N+]=[N-])cc1"
},
"reactionStep": {
"id": "v80o8uwrt4lyx5d9u7fzll2o",
"reactionHash": "49526ba11dc71b958adac59add732e79482c8fe23395bb5edaaf536fc1e6aeaf",
"template": null,
"metadata": "{\"ID\":\"US04311696;;92020\",\"rsmi\":\"[CH3:1][CH:2]([CH3:3])[CH:4]([C:5](=[O:6])[O:7][CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1)[c:15]1[cH:16][cH:17][c:18]([NH2:19])[cH:22][cH:23]1.[N-]=[N+:20]=[N-:21]>CC(=O)O.Cl.O.O=NO.[Na+].[Na+]>[CH3:1][CH:2]([CH3:3])[CH:4]([C:5](=[O:6])[O:7][CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1)[c:15]1[cH:16][cH:17][c:18]([N:19]=[N+:20]=[N-:21])[cH:22][cH:23]1\"}"
},
"children": [
{
"id": "cmisc00li03nf19ddhsboet6m",
"routeId": "cmisc00lh03n819ddkp6now28",
"moleculeId": "uibhnnlft6p5xvpxpwuzafsy",
"parentId": "cmisc00li03ne19ddssq5iaqg",
"reactionStepId": "jyy8j91mdu8mqd4um9vf6u8d",
"isLeaf": false,
"molecule": {
"id": "uibhnnlft6p5xvpxpwuzafsy",
"inchikey": "KPAYLIKDRHCSQW-UHFFFAOYSA-N",
"smiles": "CC(C)C(C(=O)OCc1ccccc1)c1ccc(N)cc1"
},
"reactionStep": {
"id": "jyy8j91mdu8mqd4um9vf6u8d",
"reactionHash": "aa31d278876b081d69e6615903982316cf4aa6abab4d1b03c8a9845914704585",
"template": null,
"metadata": "{\"ID\":\"US04311696;;92019\",\"rsmi\":\"O=[N+:19]([O-])[c:18]1[cH:17][cH:16][c:15]([CH:4]([CH:2]([CH3:1])[CH3:3])[C:5](=[O:6])[O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:21][cH:20]1>CC(=O)O.O.[Fe]>[CH3:1][CH:2]([CH3:3])[CH:4]([C:5](=[O:6])[O:7][CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1)[c:15]1[cH:16][cH:17][c:18]([NH2:19])[cH:20][cH:21]1\"}"
},
"children": [
{
"id": "cmisc00lj03nh19ddqyunr48b",
"routeId": "cmisc00lh03n819ddkp6now28",
"moleculeId": "zxpfos8pq8c5ko6gautrnzrx",
"parentId": "cmisc00li03nf19ddhsboet6m",
"reactionStepId": "j300zmby0fvlwhfna13gjccb",
"isLeaf": false,
"molecule": {
"id": "zxpfos8pq8c5ko6gautrnzrx",
"inchikey": "UXLFTVRSRJPHKG-UHFFFAOYSA-N",
"smiles": "CC(C)C(C(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1"
},
"reactionStep": {
"id": "j300zmby0fvlwhfna13gjccb",
"reactionHash": "cf8ca3807931d14c91db1c1c2953eea9895c4daf69bdebc675a28126b3ff699b",
"template": null,
"metadata": "{\"ID\":\"US04311696;;92018\",\"rsmi\":\"O[CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1.[CH3:1][CH:2]([CH3:3])[CH:4]([C:5](=[O:6])[OH:7])[c:15]1[cH:16][cH:17][c:18]([N+:19](=[O:20])[O-:21])[cH:22][cH:23]1>Cc1ccc(S(=O)(=O)O)cc1.Cc1ccccc1.O.O>[CH3:1][CH:2]([CH3:3])[CH:4]([C:5](=[O:6])[O:7][CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1)[c:15]1[cH:16][cH:17][c:18]([N+:19](=[O:20])[O-:21])[cH:22][cH:23]1\"}"
},
"children": [
{
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"routeId": "cmisc00lh03n819ddkp6now28",
"moleculeId": "plllom5qjm3lws4ai2r49w5d",
"parentId": "cmisc00lj03nh19ddqyunr48b",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "VTVBRUYVJLLQEG-UHFFFAOYSA-N",
"smiles": "CC(C)C(C(=O)O)c1ccc([N+](=O)[O-])cc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00lj03nj19ddli8mo9ou",
"routeId": "cmisc00lh03n819ddkp6now28",
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"isLeaf": true,
"molecule": {
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"inchikey": "WVDDGKGOMKODPV-UHFFFAOYSA-N",
"smiles": "OCc1ccccc1"
},
"reactionStep": null,
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}
]
}
]
},
{
"id": "cmisc00lj03ng19ddce5ffb6c",
"routeId": "cmisc00lh03n819ddkp6now28",
"moleculeId": "jzkrejctql8ug4a37xh36bie",
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"isLeaf": true,
"molecule": {
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"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
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"children": []
}
]
}
]
},
{
"id": "cmisc00li03nd19dd24ylyutb",
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"isLeaf": true,
"molecule": {
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"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc00li03nb19ddskhvpf63",
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"moleculeId": "wnmbu1u0v6mxpympf56t4wji",
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"molecule": {
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"smiles": "N#CC(O)c1cccc(Oc2ccccc2)c1"
},
"reactionStep": null,
"children": []
}
]
}
}