Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(Cc1ccc(OCC(=O)O)c(-c2ccc(F)c(S(C)(=O)=O)c2)c1)S(=O)(=O)c1ccc(F)cc1
InChiKey
PCWLOIGAZYFKSK-UHFFFAOYSA-N
Route Content Hash
ec379625ca24155f3dc921b9821929014d618566b28d90c33108cfefb33268fe
Route Signature
719877f26f0a75a5cca5d4ed3c00b0b8b07136cd13bc738ecce3163e6a4acfec
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0as603cw7qddeffu5bw0",
"signature": "719877f26f0a75a5cca5d4ed3c00b0b8b07136cd13bc738ecce3163e6a4acfec",
"contentHash": "ec379625ca24155f3dc921b9821929014d618566b28d90c33108cfefb33268fe",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0as603cv7qdd8eieim73",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00922",
"moleculeId": "dckv266kwvs1m6o8pbvcgb4q",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "dckv266kwvs1m6o8pbvcgb4q",
"inchikey": "PCWLOIGAZYFKSK-UHFFFAOYSA-N",
"smiles": "CN(Cc1ccc(OCC(=O)O)c(-c2ccc(F)c(S(C)(=O)=O)c2)c1)S(=O)(=O)c1ccc(F)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0as703cx7qddntaig57c",
"routeId": "cmisc0as603cw7qddeffu5bw0",
"moleculeId": "dckv266kwvs1m6o8pbvcgb4q",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130102609A1;0334;1358907\",\"rsmi\":\"CC(C)(C)[O:23][C:21]([CH2:20][O:19][c:18]1[c:6](-[c:7]2[cH:8][c:9]([S:10]([CH3:11])(=[O:12])=[O:13])[c:14]([F:15])[cH:16][cH:17]2)[cH:5][c:4]([CH2:3][N:2]([CH3:1])[S:26](=[O:27])(=[O:28])[c:29]2[cH:30][cH:31][c:32]([F:33])[cH:34][cH:35]2)[cH:25][cH:24]1)=[O:22]>ClCCl.O=C(O)C(F)(F)F>[CH3:1][N:2]([CH2:3][c:4]1[cH:5][c:6](-[c:7]2[cH:8][c:9]([S:10]([CH3:11])(=[O:12])=[O:13])[c:14]([F:15])[cH:16][cH:17]2)[c:18]([O:19][CH2:20][C:21](=[O:22])[OH:23])[cH:24][cH:25]1)[S:26](=[O:27])(=[O:28])[c:29]1[cH:30][cH:31][c:32]([F:33])[cH:34][cH:35]1\"}",
"molecule": {
"id": "dckv266kwvs1m6o8pbvcgb4q",
"inchikey": "PCWLOIGAZYFKSK-UHFFFAOYSA-N",
"smiles": "CN(Cc1ccc(OCC(=O)O)c(-c2ccc(F)c(S(C)(=O)=O)c2)c1)S(=O)(=O)c1ccc(F)cc1"
},
"children": [
{
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"routeId": "cmisc0as603cw7qddeffu5bw0",
"moleculeId": "x6vmip2yrzafrvtaaafsjqqy",
"parentId": "cmisc0as703cx7qddntaig57c",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130102609A1;0332;1358906\",\"rsmi\":\"Cl[S:30](=[O:31])(=[O:32])[c:33]1[cH:34][cH:35][c:36]([F:37])[cH:38][cH:39]1.[CH3:1][NH:2][CH2:3][c:4]1[cH:5][c:6](-[c:7]2[cH:8][c:9]([S:10]([CH3:11])(=[O:12])=[O:13])[c:14]([F:15])[cH:16][cH:17]2)[c:18]([O:19][CH2:20][C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27])[cH:28][cH:29]1>CCN(CC)CC.ClCCl>[CH3:1][N:2]([CH2:3][c:4]1[cH:5][c:6](-[c:7]2[cH:8][c:9]([S:10]([CH3:11])(=[O:12])=[O:13])[c:14]([F:15])[cH:16][cH:17]2)[c:18]([O:19][CH2:20][C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27])[cH:28][cH:29]1)[S:30](=[O:31])(=[O:32])[c:33]1[cH:34][cH:35][c:36]([F:37])[cH:38][cH:39]1\"}",
"molecule": {
"id": "x6vmip2yrzafrvtaaafsjqqy",
"inchikey": "OOYIXTAEIIQENK-UHFFFAOYSA-N",
"smiles": "CN(Cc1ccc(OCC(=O)OC(C)(C)C)c(-c2ccc(F)c(S(C)(=O)=O)c2)c1)S(=O)(=O)c1ccc(F)cc1"
},
"children": [
{
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"parentId": "cmisc0as803cy7qddomuqi4i7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130102609A1;0330;1358905\",\"rsmi\":\"O=[CH:3][c:4]1[cH:5][c:6](-[c:7]2[cH:8][c:9]([S:10]([CH3:11])(=[O:12])=[O:13])[c:14]([F:15])[cH:16][cH:17]2)[c:18]([O:19][CH2:20][C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27])[cH:28][cH:29]1.[CH3:1][NH2:2]>C1CCOC1.CO.O.B.[Na+]>[CH3:1][NH:2][CH2:3][c:4]1[cH:5][c:6](-[c:7]2[cH:8][c:9]([S:10]([CH3:11])(=[O:12])=[O:13])[c:14]([F:15])[cH:16][cH:17]2)[c:18]([O:19][CH2:20][C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27])[cH:28][cH:29]1\"}",
"molecule": {
"id": "ekbko124rul5f2vkwq9mpwzd",
"inchikey": "XZRFRLHCUWNDMX-UHFFFAOYSA-N",
"smiles": "CNCc1ccc(OCC(=O)OC(C)(C)C)c(-c2ccc(F)c(S(C)(=O)=O)c2)c1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130102609A1;0328;1358904\",\"rsmi\":\"Br[CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[OH:9][c:10]1[c:11](-[c:12]2[cH:13][c:14]([S:15]([CH3:16])(=[O:17])=[O:18])[c:19]([F:20])[cH:21][cH:22]2)[cH:23][c:24]([CH:25]=[O:26])[cH:27][cH:28]1>CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][O:9][c:10]1[c:11](-[c:12]2[cH:13][c:14]([S:15]([CH3:16])(=[O:17])=[O:18])[c:19]([F:20])[cH:21][cH:22]2)[cH:23][c:24]([CH:25]=[O:26])[cH:27][cH:28]1\"}",
"molecule": {
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"inchikey": "JGCVFTOPBCSCET-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)COc1ccc(C=O)cc1-c1ccc(F)c(S(C)(=O)=O)c1"
},
"children": [
{
"id": "cmisc0as803d37qddxayi1fpa",
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "BNWCETAHAJSBFG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CBr"
},
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},
{
"id": "cmisc0as803d47qdd2lmazasg",
"routeId": "cmisc0as603cw7qddeffu5bw0",
"moleculeId": "t5cmo8j32tagbttgi2cehqgw",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130102609A1;0326;1358903\",\"rsmi\":\"C[O:13][c:12]1[c:11](-[c:10]2[cH:9][cH:8][c:6]([F:7])[c:5]([S:2]([CH3:1])(=[O:3])=[O:4])[cH:20]2)[cH:19][c:16]([CH:17]=[O:18])[cH:15][cH:14]1>BrB(Br)Br.CO.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([F:7])[cH:8][cH:9][c:10](-[c:11]2[c:12]([OH:13])[cH:14][cH:15][c:16]([CH:17]=[O:18])[cH:19]2)[cH:20]1\"}",
"molecule": {
"id": "t5cmo8j32tagbttgi2cehqgw",
"inchikey": "ZWNJUKHXQHTBLW-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1cc(-c2cc(C=O)ccc2O)ccc1F"
},
"children": [
{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20130102609A1;0324;1358902\",\"rsmi\":\"Br[c:5]1[cH:6][c:7]([S:8]([CH3:9])(=[O:10])=[O:11])[c:12]([F:13])[cH:14][cH:15]1.OB(O)[c:4]1[c:3]([O:2][CH3:1])[cH:21][cH:20][c:17]([CH:18]=[O:19])[cH:16]1>C1COCCO1.O.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[c:4](-[c:5]2[cH:6][c:7]([S:8]([CH3:9])(=[O:10])=[O:11])[c:12]([F:13])[cH:14][cH:15]2)[cH:16][c:17]([CH:18]=[O:19])[cH:20][cH:21]1\"}",
"molecule": {
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"smiles": "COc1ccc(C=O)cc1-c1ccc(F)c(S(C)(=O)=O)c1"
},
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{
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"molecule": {
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}
]
}
]
}
]
},
{
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"molecule": {
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"smiles": "CN"
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{
"id": "cmisc0as803d07qddeycsq9p5",
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"molecule": {
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"smiles": "O=S(=O)(Cl)c1ccc(F)cc1"
},
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}
]
}
]
}
}