Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(Nc2nc3c(s2)CC(O)CC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
InChiKey
ISBVQXLOOBKUBH-UHFFFAOYSA-N
Route Content Hash
ea8d07f1d33f53cca4f71deb0c015496bb1b70239b300d1586c3a9c7ce6d7d72
Route Signature
7da1155ca61c65f3d469b88c107cecb17fc87406482d3336b2404325d7b3439e
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b1304da7qdde7yci7si",
"signature": "7da1155ca61c65f3d469b88c107cecb17fc87406482d3336b2404325d7b3439e",
"contentHash": "ea8d07f1d33f53cca4f71deb0c015496bb1b70239b300d1586c3a9c7ce6d7d72",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b1304d97qddnqpw0b2n",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00324",
"moleculeId": "jt20wd41f4a38ii2ypicd0wt",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jt20wd41f4a38ii2ypicd0wt",
"inchikey": "ISBVQXLOOBKUBH-UHFFFAOYSA-N",
"smiles": "COc1cc(Nc2nc3c(s2)CC(O)CC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b1404db7qddq8oza2bf",
"routeId": "cmisc0b1304da7qdde7yci7si",
"moleculeId": "jt20wd41f4a38ii2ypicd0wt",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08349880B2;0546;1271357\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4](-[n:5]2[cH:6][n:7][c:8]([Cl:9])[cH:10]2)[cH:11][cH:12][c:13]([NH:14][c:15]2[n:16][c:17]3[c:18]([s:31]2)[CH2:19][C:20](=[O:21])[CH2:22][CH:23]3[c:24]2[cH:25][cH:26][c:27]([F:28])[cH:29][cH:30]2)[cH:32]1>CO.B.[Na+]>[CH3:1][O:2][c:3]1[c:4](-[n:5]2[cH:6][n:7][c:8]([Cl:9])[cH:10]2)[cH:11][cH:12][c:13]([NH:14][c:15]2[n:16][c:17]3[c:18]([s:31]2)[CH2:19][CH:20]([OH:21])[CH2:22][CH:23]3[c:24]2[cH:25][cH:26][c:27]([F:28])[cH:29][cH:30]2)[cH:32]1\"}",
"molecule": {
"id": "jt20wd41f4a38ii2ypicd0wt",
"inchikey": "ISBVQXLOOBKUBH-UHFFFAOYSA-N",
"smiles": "COc1cc(Nc2nc3c(s2)CC(O)CC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1"
},
"children": [
{
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"routeId": "cmisc0b1304da7qdde7yci7si",
"moleculeId": "vngzvsj4g3q5q57vgjo9tl8y",
"parentId": "cmisc0b1404db7qddq8oza2bf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08349880B2;0544;1271356\",\"rsmi\":\"C1C[O:21][C:20]2(O1)[CH2:19][c:18]1[c:17]([n:16][c:15]([NH:14][c:13]3[cH:12][cH:11][c:4](-[n:5]4[cH:6][n:7][c:8]([Cl:9])[cH:10]4)[c:3]([O:2][CH3:1])[cH:32]3)[s:31]1)[CH:23]([c:24]1[cH:25][cH:26][c:27]([F:28])[cH:29][cH:30]1)[CH2:22]2>CC(C)=O.Cl>[CH3:1][O:2][c:3]1[c:4](-[n:5]2[cH:6][n:7][c:8]([Cl:9])[cH:10]2)[cH:11][cH:12][c:13]([NH:14][c:15]2[n:16][c:17]3[c:18]([s:31]2)[CH2:19][C:20](=[O:21])[CH2:22][CH:23]3[c:24]2[cH:25][cH:26][c:27]([F:28])[cH:29][cH:30]2)[cH:32]1\"}",
"molecule": {
"id": "vngzvsj4g3q5q57vgjo9tl8y",
"inchikey": "PWQALHLQPZRKGS-UHFFFAOYSA-N",
"smiles": "COc1cc(Nc2nc3c(s2)CC(=O)CC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1"
},
"children": [
{
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"moleculeId": "xqzjauter50wirz5508q4igp",
"parentId": "cmisc0b1404dc7qddvywfel7k",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08349880B2;0542;1271355\",\"rsmi\":\"O=[C:17]1[CH:18](Br)[CH2:19][C:20]2([CH2:21][CH:22]1[c:23]1[cH:24][cH:25][c:26]([F:27])[cH:28][cH:29]1)[O:30][CH2:31][CH2:32][O:33]2.[CH3:1][O:2][c:3]1[c:4](-[n:5]2[cH:6][n:7][c:8]([Cl:9])[cH:10]2)[cH:11][cH:12][c:13]([NH:14][C:15]([NH2:16])=[S:34])[cH:35]1>CCO.CCOC(C)=O>[CH3:1][O:2][c:3]1[c:4](-[n:5]2[cH:6][n:7][c:8]([Cl:9])[cH:10]2)[cH:11][cH:12][c:13]([NH:14][c:15]2[n:16][c:17]3[c:18]([s:34]2)[CH2:19][C:20]2([CH2:21][CH:22]3[c:23]3[cH:24][cH:25][c:26]([F:27])[cH:28][cH:29]3)[O:30][CH2:31][CH2:32][O:33]2)[cH:35]1\"}",
"molecule": {
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"inchikey": "KMTPJENVGCZJKH-UHFFFAOYSA-N",
"smiles": "COc1cc(Nc2nc3c(s2)CC2(CC3c3ccc(F)cc3)OCCO2)ccc1-n1cnc(Cl)c1"
},
"children": [
{
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"routeId": "cmisc0b1304da7qdde7yci7si",
"moleculeId": "v6ct1w08mryke0j2zaiidy95",
"parentId": "cmisc0b1404dd7qdd7rkjgk0m",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08349880B2;0159;1271194\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4](-[n:5]2[cH:6][n:7][c:8]([Cl:9])[cH:10]2)[cH:11][cH:12][c:13]([N:14]=[C:15]=[S:17])[cH:18]1.[NH3:16]>>[CH3:1][O:2][c:3]1[c:4](-[n:5]2[cH:6][n:7][c:8]([Cl:9])[cH:10]2)[cH:11][cH:12][c:13]([NH:14][C:15]([NH2:16])=[S:17])[cH:18]1\"}",
"molecule": {
"id": "v6ct1w08mryke0j2zaiidy95",
"inchikey": "RTXIHWAOZIMHHE-UHFFFAOYSA-N",
"smiles": "COc1cc(NC(N)=S)ccc1-n1cnc(Cl)c1"
},
"children": [
{
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"routeId": "cmisc0b1304da7qdde7yci7si",
"moleculeId": "j62n92tigyjli0i270cyrr8l",
"parentId": "cmisc0b1404de7qdd06uwn06b",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08349880B2;0158;1271193\",\"rsmi\":\"O=c1ccccn1[C:15](n1ccccc1=O)=[S:16].[CH3:1][O:2][c:3]1[c:4](-[n:5]2[cH:6][n:7][c:8]([Cl:9])[cH:10]2)[cH:11][cH:12][c:13]([NH2:14])[cH:17]1>ClCCl>[CH3:1][O:2][c:3]1[c:4](-[n:5]2[cH:6][n:7][c:8]([Cl:9])[cH:10]2)[cH:11][cH:12][c:13]([N:14]=[C:15]=[S:16])[cH:17]1\"}",
"molecule": {
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"inchikey": "JVLDMJKGIJFXOJ-UHFFFAOYSA-N",
"smiles": "COc1cc(N=C=S)ccc1-n1cnc(Cl)c1"
},
"children": [
{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US08349880B2;0157;1271192\",\"rsmi\":\"O=[N+:14]([O-])[c:13]1[cH:12][cH:11][c:4](-[n:5]2[cH:6][n:7][c:8]([Cl:9])[cH:10]2)[c:3]([O:2][CH3:1])[cH:15]1>CC(=O)O.CCO.O.[Fe].[Na+].O>[CH3:1][O:2][c:3]1[c:4](-[n:5]2[cH:6][n:7][c:8]([Cl:9])[cH:10]2)[cH:11][cH:12][c:13]([NH2:14])[cH:15]1\"}",
"molecule": {
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"inchikey": "DJCLJGKHLXTVTR-UHFFFAOYSA-N",
"smiles": "COc1cc(N)ccc1-n1cnc(Cl)c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US08349880B2;0156;1271191\",\"rsmi\":\"Cl[c:4]1[c:3]([O:2][CH3:1])[cH:17][c:13]([N+:14](=[O:15])[O-:16])[cH:12][cH:11]1.[nH:5]1[cH:6][n:7][c:8]([Cl:9])[cH:10]1>CS(C)=O.O.[K+].O>[CH3:1][O:2][c:3]1[c:4](-[n:5]2[cH:6][n:7][c:8]([Cl:9])[cH:10]2)[cH:11][cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17]1\"}",
"molecule": {
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"smiles": "COc1cc([N+](=O)[O-])ccc1-n1cnc(Cl)c1"
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"molecule": {
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"smiles": "COc1cc([N+](=O)[O-])ccc1Cl"
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{
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"smiles": "Clc1cnc[nH]1"
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{
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"molecule": {
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"smiles": "O=c1ccccn1C(=S)n1ccccc1=O"
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{
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"molecule": {
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{
"id": "cmisc0b1404df7qdd3cj2mv85",
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"molecule": {
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"smiles": "O=C1C(Br)CC2(CC1c1ccc(F)cc1)OCCO2"
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}
]
}
]
}
]
}
}