Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)NCCOCCn1cnc2c(N)nc3ccccc3c21
InChiKey
DCLPVQDYSMOEBS-UHFFFAOYSA-N
Route Signature
2055b8cb7d0762be77cbd561dad1d2ff120652031c5d43f009d6cc2f75d8ccab
Synthesis route with 9 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc048s00w83oddznyem6m9",
"signature": "2055b8cb7d0762be77cbd561dad1d2ff120652031c5d43f009d6cc2f75d8ccab",
"length": 9,
"isConvergent": false
},
"target": {
"id": "cmisc048s00w73oddr3j6avkr",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00066",
"moleculeId": "yugh7tqkh0o3hzmatkzas1cm",
"routeLength": 9,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "yugh7tqkh0o3hzmatkzas1cm",
"inchikey": "DCLPVQDYSMOEBS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCCOCCn1cnc2c(N)nc3ccccc3c21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc048t00w93oddiqyrjowz",
"routeId": "cmisc048s00w83oddznyem6m9",
"moleculeId": "yugh7tqkh0o3hzmatkzas1cm",
"parentId": null,
"reactionStepId": "b770inxhoeyis3ooovq75ghh",
"isLeaf": false,
"molecule": {
"id": "yugh7tqkh0o3hzmatkzas1cm",
"inchikey": "DCLPVQDYSMOEBS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCCOCCn1cnc2c(N)nc3ccccc3c21"
},
"reactionStep": {
"id": "b770inxhoeyis3ooovq75ghh",
"reactionHash": "218e744f208306dcd95cfd8892848dd124de904087089a0d20abd70e27851abe",
"template": null,
"metadata": "{\"ID\":\"US20050234088A1;0320;291821\",\"rsmi\":\"[NH3:27].[O-][n+:25]1[c:20]2[c:19]([c:18]3[n:14]([CH2:13][CH2:12][O:11][CH2:10][CH2:9][NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[cH:15][n:16][c:17]3[cH:26]1)[cH:24][cH:23][cH:22][cH:21]2>Cc1ccc(S(=O)(=O)Cl)cc1.ClCCCl.ClCCl.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][n:14]1[cH:15][n:16][c:17]2[c:18]1[c:19]1[c:20]([cH:21][cH:22][cH:23][cH:24]1)[n:25][c:26]2[NH2:27]\"}"
},
"children": [
{
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"routeId": "cmisc048s00w83oddznyem6m9",
"moleculeId": "qkw6cv4ogu96d73jgne5t5vi",
"parentId": "cmisc048t00w93oddiqyrjowz",
"reactionStepId": "pe2ksxq7yq793crx37yaoaut",
"isLeaf": false,
"molecule": {
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"inchikey": "WEAYHTMSBKQEFF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCCOCCn1cnc2c[n+]([O-])c3ccccc3c21"
},
"reactionStep": {
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"reactionHash": "5b8311f1808909212e589577f41ecb20711cce20673bb1f456369ffe169e05ae",
"template": null,
"metadata": "{\"ID\":\"US20050234088A1;0319;291820\",\"rsmi\":\"O=C(O[OH:26])c1cccc(Cl)c1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][n:14]1[cH:15][n:16][c:17]2[c:18]1[c:19]1[c:20]([cH:21][cH:22][cH:23][cH:24]1)[n:25][cH:27]2>ClCCl.O=C(O)O.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][n:14]1[cH:15][n:16][c:17]2[c:18]1[c:19]1[c:20]([cH:21][cH:22][cH:23][cH:24]1)[n+:25]([O-:26])[cH:27]2\"}"
},
"children": [
{
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"parentId": "cmisc048t00wa3odd8220suyv",
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"isLeaf": false,
"molecule": {
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"inchikey": "ZYUZMGFEUHRWSZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCCOCCn1cnc2cnc3ccccc3c21"
},
"reactionStep": {
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"reactionHash": "91c52de4a0bc2b53ce318fd9266b4ee9eebadecf7c197a78a4a0d54b7224b134",
"template": null,
"metadata": "{\"ID\":\"US20050234088A1;0318;291819\",\"rsmi\":\"CCO[CH:15](OCC)OCC.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][NH:14][c:18]1[c:17]([NH2:16])[cH:26][n:25][c:20]2[c:19]1[cH:24][cH:23][cH:22][cH:21]2>C.CO.Cc1ccccc1.Cl.c1ccncc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][n:14]1[cH:15][n:16][c:17]2[c:18]1[c:19]1[c:20]([cH:21][cH:22][cH:23][cH:24]1)[n:25][cH:26]2\"}"
},
"children": [
{
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"parentId": "cmisc048t00wc3oddeg8zqtt9",
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"isLeaf": false,
"molecule": {
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"inchikey": "JAQSDPOQNDCKFI-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCCOCCNc1c(N)cnc2ccccc12"
},
"reactionStep": {
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"template": null,
"metadata": "{\"ID\":\"US20050234088A1;0243;291796\",\"rsmi\":\"O=[N+:17]([O-])[c:16]1[c:15]([NH:14][CH2:13][CH2:12][O:11][CH2:10][CH2:9][NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[c:25]2[c:20]([n:19][cH:18]1)[cH:21][cH:22][cH:23][cH:24]2>Cc1ccccc1.[Pt]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][NH:14][c:15]1[c:16]([NH2:17])[cH:18][n:19][c:20]2[cH:21][cH:22][cH:23][cH:24][c:25]12\"}"
},
"children": [
{
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"parentId": "cmisc048u00we3odd6x57eaqo",
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"isLeaf": false,
"molecule": {
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"inchikey": "AYXPXAHRVRCZFV-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCCOCCNc1c([N+](=O)[O-])cnc2ccccc12"
},
"reactionStep": {
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"template": null,
"metadata": "{\"ID\":\"US20050234088A1;0242;291795\",\"rsmi\":\"Cl[c:15]1[c:16]([N+:17](=[O:18])[O-:19])[cH:20][n:21][c:22]2[cH:23][cH:24][cH:25][cH:26][c:27]12.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][NH2:14]>CCN(CC)CC.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][NH:14][c:15]1[c:16]([N+:17](=[O:18])[O-:19])[cH:20][n:21][c:22]2[cH:23][cH:24][cH:25][cH:26][c:27]12\"}"
},
"children": [
{
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"molecule": {
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"smiles": "CC(C)(C)OC(O)=NCCOCCN"
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"metadata": "{\"ID\":\"US20050234088A1;0241;291794\",\"rsmi\":\"[N-]=[N+]=[N:14][CH2:13][CH2:12][O:11][CH2:10][CH2:9][NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7]>CO.[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][NH2:14]\"}"
},
"children": [
{
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"metadata": "{\"ID\":\"US20050234088A1;0240;291793\",\"rsmi\":\"CS(=O)(=O)O[CH2:13][CH2:12][O:11][CH2:10][CH2:9][NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[N-:14]=[N+:15]=[N-:16]>CN(C)C=O.O.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][N:14]=[N+:15]=[N-:16]\"}"
},
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{
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{
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{
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{
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}