Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)Oc1ccc(-c2nc(-c3ccc(OCCCCN(C)C)cc3Cl)no2)cc1C#N
InChiKey
MSARDJYUFHUJLO-UHFFFAOYSA-N
Route Content Hash
be7b707caaa6f897530729315b9dcec829578d14a142ed6d8034fd0e7626c46e
Route Signature
1cc31b76c2073dfeea78113d8ee15967c76877b2790994c17e2a43dc3addf1ee
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": "cmisc00jf03ev19dd36polah9",
"signature": "1cc31b76c2073dfeea78113d8ee15967c76877b2790994c17e2a43dc3addf1ee",
"contentHash": "be7b707caaa6f897530729315b9dcec829578d14a142ed6d8034fd0e7626c46e",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00jf03eu19ddyvhkd77z",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00461",
"moleculeId": "zu2il1b6t5tagvxnjztaklan",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "zu2il1b6t5tagvxnjztaklan",
"inchikey": "MSARDJYUFHUJLO-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(-c2nc(-c3ccc(OCCCCN(C)C)cc3Cl)no2)cc1C#N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00jg03ew19ddhi7mjhyi",
"routeId": "cmisc00jf03ev19dd36polah9",
"moleculeId": "zu2il1b6t5tagvxnjztaklan",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120101136A1;0389;1205495\",\"rsmi\":\"Br[CH2:23][CH2:22][CH2:21][CH2:20][O:19][c:18]1[cH:17][c:15]([Cl:16])[c:14](-[c:13]2[n:12][c:11](-[c:10]3[cH:9][c:6]([C:7]#[N:8])[c:5]([O:4][CH:2]([CH3:1])[CH3:3])[cH:32][cH:31]3)[o:30][n:29]2)[cH:28][cH:27]1.[NH:24]([CH3:25])[CH3:26]>C1CCOC1.Cl.O=C(O)O.[K+].[K+]>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[c:6]([C:7]#[N:8])[cH:9][c:10](-[c:11]2[n:12][c:13](-[c:14]3[c:15]([Cl:16])[cH:17][c:18]([O:19][CH2:20][CH2:21][CH2:22][CH2:23][N:24]([CH3:25])[CH3:26])[cH:27][cH:28]3)[n:29][o:30]2)[cH:31][cH:32]1\"}",
"molecule": {
"id": "zu2il1b6t5tagvxnjztaklan",
"inchikey": "MSARDJYUFHUJLO-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(-c2nc(-c3ccc(OCCCCN(C)C)cc3Cl)no2)cc1C#N"
},
"children": [
{
"id": "cmisc00jg03ex19dd2m3smw0h",
"routeId": "cmisc00jf03ev19dd36polah9",
"moleculeId": "d6zhn5pgk3w5noyd4pfqcnw3",
"parentId": "cmisc00jg03ew19ddhi7mjhyi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120101136A1;0278;1205440\",\"rsmi\":\"Br[CH2:20][CH2:21][CH2:22][CH2:23][Br:24].[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[c:6]([C:7]#[N:8])[cH:9][c:10](-[c:11]2[n:12][c:13](-[c:14]3[c:15]([Cl:16])[cH:17][c:18]([OH:19])[cH:25][cH:26]3)[n:27][o:28]2)[cH:29][cH:30]1>CCOC(C)=O.CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[c:6]([C:7]#[N:8])[cH:9][c:10](-[c:11]2[n:12][c:13](-[c:14]3[c:15]([Cl:16])[cH:17][c:18]([O:19][CH2:20][CH2:21][CH2:22][CH2:23][Br:24])[cH:25][cH:26]3)[n:27][o:28]2)[cH:29][cH:30]1\"}",
"molecule": {
"id": "d6zhn5pgk3w5noyd4pfqcnw3",
"inchikey": "CJIQTGUHTXBEAT-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(-c2nc(-c3ccc(OCCCCBr)cc3Cl)no2)cc1C#N"
},
"children": [
{
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"moleculeId": "e52ddf4ngqo9t2hrfthavemn",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e52ddf4ngqo9t2hrfthavemn",
"inchikey": "ULTHEAFYOOPTTB-UHFFFAOYSA-N",
"smiles": "BrCCCCBr"
},
"children": []
},
{
"id": "cmisc00jh03f019dd7rphtf7m",
"routeId": "cmisc00jf03ev19dd36polah9",
"moleculeId": "uut3v2zh3tkjgvh6v6b1xpuv",
"parentId": "cmisc00jg03ex19dd2m3smw0h",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120101136A1;0204;1205408\",\"rsmi\":\"C[Si](C)(C)CCOC[O:19][c:18]1[cH:17][c:15]([Cl:16])[c:14](-[c:13]2[n:12][c:11](-[c:10]3[cH:9][c:6]([C:7]#[N:8])[c:5]([O:4][CH:2]([CH3:1])[CH3:3])[cH:25][cH:24]3)[o:23][n:22]2)[cH:21][cH:20]1>CCCC[N+](CCCC)(CCCC)CCCC.CN(C)P(=O)(N(C)C)N(C)C.O.F>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[c:6]([C:7]#[N:8])[cH:9][c:10](-[c:11]2[n:12][c:13](-[c:14]3[c:15]([Cl:16])[cH:17][c:18]([OH:19])[cH:20][cH:21]3)[n:22][o:23]2)[cH:24][cH:25]1\"}",
"molecule": {
"id": "uut3v2zh3tkjgvh6v6b1xpuv",
"inchikey": "DSOKHFWPLIDSLG-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(-c2nc(-c3ccc(O)cc3Cl)no2)cc1C#N"
},
"children": [
{
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"moleculeId": "rqr3uncrp9mg49m41fwxjufj",
"parentId": "cmisc00jh03f019dd7rphtf7m",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120101136A1;0202;1205407\",\"rsmi\":\"O=[C:11](O)[c:10]1[cH:9][c:6]([C:7]#[N:8])[c:5]([O:4][CH:2]([CH3:1])[CH3:3])[cH:33][cH:32]1.[NH:12]=[C:13]([c:14]1[c:15]([Cl:16])[cH:17][c:18]([O:19][CH2:20][O:21][CH2:22][CH2:23][Si:24]([CH3:25])([CH3:26])[CH3:27])[cH:28][cH:29]1)[NH:30][OH:31]>C1CCOC1.ClCCCl.On1nnc2ccccc21>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[c:6]([C:7]#[N:8])[cH:9][c:10](-[c:11]2[n:12][c:13](-[c:14]3[c:15]([Cl:16])[cH:17][c:18]([O:19][CH2:20][O:21][CH2:22][CH2:23][Si:24]([CH3:25])([CH3:26])[CH3:27])[cH:28][cH:29]3)[n:30][o:31]2)[cH:32][cH:33]1\"}",
"molecule": {
"id": "rqr3uncrp9mg49m41fwxjufj",
"inchikey": "NHYYBDAHHIKUQY-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(-c2nc(-c3ccc(OCOCC[Si](C)(C)C)cc3Cl)no2)cc1C#N"
},
"children": [
{
"id": "cmisc00jh03f219ddja3gyrod",
"routeId": "cmisc00jf03ev19dd36polah9",
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"parentId": "cmisc00jh03f119ddrells53t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "FQGLEMDXDTZJMJ-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(C(=O)O)cc1C#N"
},
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},
{
"id": "cmisc00jh03f319dd5ih1fou4",
"routeId": "cmisc00jf03ev19dd36polah9",
"moleculeId": "fl2h6j615rjxdyaaaiy15j81",
"parentId": "cmisc00jh03f119ddrells53t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120101136A1;0200;1205406\",\"rsmi\":\"[CH3:1][Si:2]([CH3:3])([CH3:4])[CH2:5][CH2:6][O:7][CH2:8][O:9][c:10]1[cH:11][c:12]([Cl:13])[c:14]([C:15]#[N:16])[cH:19][cH:20]1.[NH2:17][OH:18]>CCO.Cl.O=C(O)O.[Na+]>[CH3:1][Si:2]([CH3:3])([CH3:4])[CH2:5][CH2:6][O:7][CH2:8][O:9][c:10]1[cH:11][c:12]([Cl:13])[c:14]([C:15](=[NH:16])[NH:17][OH:18])[cH:19][cH:20]1\"}",
"molecule": {
"id": "fl2h6j615rjxdyaaaiy15j81",
"inchikey": "QJWIEIRCEHAXCR-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)CCOCOc1ccc(C(=N)NO)c(Cl)c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20120101136A1;0198;1205405\",\"rsmi\":\"Cl[CH2:8][O:7][CH2:6][CH2:5][Si:2]([CH3:1])([CH3:3])[CH3:4].[OH:9][c:10]1[cH:11][c:12]([Cl:13])[c:14]([C:15]#[N:16])[cH:17][cH:18]1>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][Si:2]([CH3:3])([CH3:4])[CH2:5][CH2:6][O:7][CH2:8][O:9][c:10]1[cH:11][c:12]([Cl:13])[c:14]([C:15]#[N:16])[cH:17][cH:18]1\"}",
"molecule": {
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"smiles": "C[Si](C)(C)CCOCOc1ccc(C#N)c(Cl)c1"
},
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{
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"smiles": "C[Si](C)(C)CCOCCl"
},
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{
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{
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{
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"molecule": {
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"smiles": "CNC"
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}
]
}
}