Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cccc2nc(C(C)N)c(-c3ccccn3)c(=O)n12
InChiKey
NWVHGVXSIBHBCQ-UHFFFAOYSA-N
Route Signature
d54ed852583a2265765cc708216188213ea16dbdebefbd40973d1349986c633d
Synthesis route with 9 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc04a4010w3odd6tjyku4v",
"signature": "d54ed852583a2265765cc708216188213ea16dbdebefbd40973d1349986c633d",
"length": 9,
"isConvergent": false
},
"target": {
"id": "cmisc04a4010v3odd3fukbt51",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n1-00008",
"moleculeId": "p3788mn4t8ng6rinat35dwhq",
"routeLength": 9,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "p3788mn4t8ng6rinat35dwhq",
"inchikey": "NWVHGVXSIBHBCQ-UHFFFAOYSA-N",
"smiles": "Cc1cccc2nc(C(C)N)c(-c3ccccn3)c(=O)n12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc04a5010x3odd059hsaxb",
"routeId": "cmisc04a4010w3odd6tjyku4v",
"moleculeId": "p3788mn4t8ng6rinat35dwhq",
"parentId": null,
"reactionStepId": "kupsqlwdjkkflhzbrwgx2xdm",
"isLeaf": false,
"molecule": {
"id": "p3788mn4t8ng6rinat35dwhq",
"inchikey": "NWVHGVXSIBHBCQ-UHFFFAOYSA-N",
"smiles": "Cc1cccc2nc(C(C)N)c(-c3ccccn3)c(=O)n12"
},
"reactionStep": {
"id": "kupsqlwdjkkflhzbrwgx2xdm",
"reactionHash": "3329b9e59ab9bf6eb98dd5d0c9bdbb295441328c5cee6722a4fad7fc86382bb4",
"template": null,
"metadata": "{\"ID\":\"US08754089B2;0216;1469611\",\"rsmi\":\"O=C1c2ccccc2C(=O)[N:11]1[CH:9]([c:8]1[n:7][c:6]2[cH:5][cH:4][cH:3][c:2]([CH3:1])[n:21]2[c:19](=[O:20])[c:12]1-[c:13]1[n:14][cH:15][cH:16][cH:17][cH:18]1)[CH3:10]>CCO.NN.O>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH:9]([CH3:10])[NH2:11])[c:12](-[c:13]3[n:14][cH:15][cH:16][cH:17][cH:18]3)[c:19](=[O:20])[n:21]12\"}"
},
"children": [
{
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"moleculeId": "c22yhd6w10zsq4k9xkcg41x9",
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"isLeaf": false,
"molecule": {
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"inchikey": "TXWIQHZOCJZNRP-UHFFFAOYSA-N",
"smiles": "Cc1cccc2nc(C(C)N3C(=O)c4ccccc4C3=O)c(-c3ccccn3)c(=O)n12"
},
"reactionStep": {
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"reactionHash": "7ac7afed02f7f234c2986561ecb94f274b95d34e3534f3096a15393f025ef15b",
"template": null,
"metadata": "{\"ID\":\"US08754089B2;0214;1469610\",\"rsmi\":\"Br[c:22]1[c:8]([CH:9]([CH3:10])[N:11]2[C:12](=[O:13])[c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[C:20]2=[O:21])[n:7][c:6]2[cH:5][cH:4][cH:3][c:2]([CH3:1])[n:31]2[c:29]1=[O:30].CCCC[Sn](CCCC)(CCCC)[c:23]1[n:24][cH:25][cH:26][cH:27][cH:28]1>C1COCCO1.c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH:9]([CH3:10])[N:11]3[C:12](=[O:13])[c:14]4[cH:15][cH:16][cH:17][cH:18][c:19]4[C:20]3=[O:21])[c:22](-[c:23]3[n:24][cH:25][cH:26][cH:27][cH:28]3)[c:29](=[O:30])[n:31]12\"}"
},
"children": [
{
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"isLeaf": true,
"molecule": {
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"inchikey": "GYUURHMITDQTRU-UHFFFAOYSA-N",
"smiles": "CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[c]1ccccn1"
},
"reactionStep": null,
"children": []
},
{
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"molecule": {
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"inchikey": "ZZTGXSBQAPLARK-UHFFFAOYSA-N",
"smiles": "Cc1cccc2nc(C(C)N3C(=O)c4ccccc4C3=O)c(Br)c(=O)n12"
},
"reactionStep": {
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"reactionHash": "cbd837f8ead0619c3af995d6f9475c7164bf5638541561dec7136b26aec54811",
"template": null,
"metadata": "{\"ID\":\"US08754089B2;0212;1469609\",\"rsmi\":\"O[CH:9]([c:8]1[n:7][c:6]2[cH:5][cH:4][cH:3][c:2]([CH3:1])[n:26]2[c:24](=[O:25])[c:22]1[Br:23])[CH3:10].[NH:11]1[C:12](=[O:13])[c:14]2[cH:15][cH:16][cH:17][cH:18][c:19]2[C:20]1=[O:21]>C1CCOC1.CC(C)OC(=O)N=NC(=O)OC(C)C.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH:9]([CH3:10])[N:11]3[C:12](=[O:13])[c:14]4[cH:15][cH:16][cH:17][cH:18][c:19]4[C:20]3=[O:21])[c:22]([Br:23])[c:24](=[O:25])[n:26]12\"}"
},
"children": [
{
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"parentId": "cmisc04a501103oddlq9myez5",
"reactionStepId": "c3xim703hivhnxqdfic5dkhb",
"isLeaf": false,
"molecule": {
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"inchikey": "VATCGPCDLBGOOH-UHFFFAOYSA-N",
"smiles": "Cc1cccc2nc(C(C)O)c(Br)c(=O)n12"
},
"reactionStep": {
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"reactionHash": "9e78eae3d26aefe2ffad725a38a35488dddb9cd05e6b37e4f7adae3f876ded6c",
"template": null,
"metadata": "{\"ID\":\"US08754089B2;0210;1469608\",\"rsmi\":\"Br[Mg][CH3:10].[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH:9]=[O:11])[c:12]([Br:13])[c:14](=[O:15])[n:16]12>C1CCOC1.CCOCC>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH:9]([CH3:10])[OH:11])[c:12]([Br:13])[c:14](=[O:15])[n:16]12\"}"
},
"children": [
{
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"molecule": {
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"smiles": "[CH3][Mg][Br]"
},
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},
{
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"molecule": {
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"smiles": "Cc1cccc2nc(C=O)c(Br)c(=O)n12"
},
"reactionStep": {
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"template": null,
"metadata": "{\"ID\":\"US08754089B2;0208;1469607\",\"rsmi\":\"[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH2:9][OH:10])[c:11]([Br:12])[c:13](=[O:14])[n:15]12>Cc1ccccc1.[Mn+4].[O-2].[O-2]>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH:9]=[O:10])[c:11]([Br:12])[c:13](=[O:14])[n:15]12\"}"
},
"children": [
{
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},
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"metadata": "{\"ID\":\"US08754089B2;0153;1469589\",\"rsmi\":\"CC(=O)[O:10][CH2:9][c:8]1[n:7][c:6]2[cH:5][cH:4][cH:3][c:2]([CH3:1])[n:15]2[c:13](=[O:14])[c:11]1[Br:12]>C1COCCO1.Cl.O.N.O>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH2:9][OH:10])[c:11]([Br:12])[c:13](=[O:14])[n:15]12\"}"
},
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"metadata": "{\"ID\":\"US08754089B2;0151;1469588\",\"rsmi\":\"Cl[CH2:5][c:6]1[c:7]([Br:8])[c:9](=[O:10])[n:11]2[c:12]([CH3:13])[cH:14][cH:15][cH:16][c:17]2[n:18]1.[CH3:1][C:2](=[O:3])[OH:4]>CN(C)C=O.O.[K+]>[CH3:1][C:2](=[O:3])[O:4][CH2:5][c:6]1[c:7]([Br:8])[c:9](=[O:10])[n:11]2[c:12]([CH3:13])[cH:14][cH:15][cH:16][c:17]2[n:18]1\"}"
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{
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"metadata": "{\"ID\":\"US08754089B2;0149;1469587\",\"rsmi\":\"O=C1CCC(=O)N1[Br:12].[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH2:9][Cl:10])[cH:11][c:13](=[O:14])[n:15]12>CC(=O)O.ClCCl.O>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH2:9][Cl:10])[c:11]([Br:12])[c:13](=[O:14])[n:15]12\"}"
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{
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{
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{
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}