Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C(=O)NCCc4ccccc4)cc3)cc2)CC1
InChiKey
KUIXOBWOZQJOBU-UHFFFAOYSA-N
Route Content Hash
91c8dd396d14089154584160a3ca3823ca8b1fb7388a9f50b4c76adc98b563fd
Route Signature
14b7fda25a54d5919dc7d56f462cac036c878dad4ea5487d349af36b957c02f8
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwyp012wzfddb88etiam",
"signature": "14b7fda25a54d5919dc7d56f462cac036c878dad4ea5487d349af36b957c02f8",
"contentHash": "91c8dd396d14089154584160a3ca3823ca8b1fb7388a9f50b4c76adc98b563fd",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisbzwyp012vzfdd4tuf9x1q",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-03485",
"moleculeId": "d8eias82gyx2bypy73i4sv4z",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "d8eias82gyx2bypy73i4sv4z",
"inchikey": "KUIXOBWOZQJOBU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C(=O)NCCc4ccccc4)cc3)cc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisbzwyp012wzfddb88etiam",
"moleculeId": "d8eias82gyx2bypy73i4sv4z",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150329502A1;0749;1785420\",\"rsmi\":\"Br[c:11]1[cH:12][cH:13][c:14](-[c:15]2[c:16]([C:17](=[O:18])[NH:19][CH2:20][CH2:21][c:22]3[cH:23][cH:24][cH:25][cH:26][cH:27]3)[c:28]([CH3:29])[n:30][o:31]2)[cH:32][cH:33]1.CC1(C)OB([c:10]2[cH:9][cH:8][c:7]([C:6]3([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:36][CH2:37]3)[cH:35][cH:34]2)OC1(C)C>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1([c:7]2[cH:8][cH:9][c:10](-[c:11]3[cH:12][cH:13][c:14](-[c:15]4[c:16]([C:17](=[O:18])[NH:19][CH2:20][CH2:21][c:22]5[cH:23][cH:24][cH:25][cH:26][cH:27]5)[c:28]([CH3:29])[n:30][o:31]4)[cH:32][cH:33]3)[cH:34][cH:35]2)[CH2:36][CH2:37]1\"}",
"molecule": {
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"inchikey": "KUIXOBWOZQJOBU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C(=O)NCCc4ccccc4)cc3)cc2)CC1"
},
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{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150329502A1;0609;1785355\",\"rsmi\":\"Br[c:10]1[cH:9][cH:8][c:7]([C:6]2([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:22][CH2:23]2)[cH:21][cH:20]1.CC1(C)OB([B:11]2[O:12][C:13]([CH3:14])([CH3:15])[C:16]([CH3:17])([CH3:18])[O:19]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1([c:7]2[cH:8][cH:9][c:10]([B:11]3[O:12][C:13]([CH3:14])([CH3:15])[C:16]([CH3:17])([CH3:18])[O:19]3)[cH:20][cH:21]2)[CH2:22][CH2:23]1\"}",
"molecule": {
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"smiles": "CCOC(=O)C1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1"
},
"children": [
{
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"molecule": {
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"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
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},
{
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"metadata": "{\"ID\":\"US20150329502A1;0608;1785354\",\"rsmi\":\"O[C:4](=[O:5])[C:6]1([c:7]2[cH:8][cH:9][c:10]([Br:11])[cH:12][cH:13]2)[CH2:14][CH2:15]1.[CH3:1][CH2:2][OH:3]>O=S(=O)(O)O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1([c:7]2[cH:8][cH:9][c:10]([Br:11])[cH:12][cH:13]2)[CH2:14][CH2:15]1\"}",
"molecule": {
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"inchikey": "KCCISTCYYRKGFF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1(c2ccc(Br)cc2)CC1"
},
"children": [
{
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"molecule": {
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"smiles": "CCO"
},
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},
{
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"moleculeId": "eqil1r3rnuxbwpenok6v0ino",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150329502A1;0607;1785353\",\"rsmi\":\"N#[C:2][C:4]1([c:5]2[cH:6][cH:7][c:8]([Br:9])[cH:10][cH:11]2)[CH2:12][CH2:13]1.OCC[OH:1].[OH2:3]>[K+].O>[O:1]=[C:2]([OH:3])[C:4]1([c:5]2[cH:6][cH:7][c:8]([Br:9])[cH:10][cH:11]2)[CH2:12][CH2:13]1\"}",
"molecule": {
"id": "eqil1r3rnuxbwpenok6v0ino",
"inchikey": "BYJIXWOWTNEVFO-UHFFFAOYSA-N",
"smiles": "O=C(O)C1(c2ccc(Br)cc2)CC1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20150329502A1;0606;1785352\",\"rsmi\":\"Br[CH2:11][CH2:12]Br.[N:1]#[C:2][CH2:3][c:4]1[cH:5][cH:6][c:7]([Br:8])[cH:9][cH:10]1>CCCC[N+](CCCC)(CCCC)CCCC.Cc1ccccc1.O.Br.[K+].O>[N:1]#[C:2][C:3]1([c:4]2[cH:5][cH:6][c:7]([Br:8])[cH:9][cH:10]2)[CH2:11][CH2:12]1\"}",
"molecule": {
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{
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"smiles": "BrCCBr"
},
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{
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{
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"molecule": {
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"smiles": "O"
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{
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}
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},
{
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"molecule": {
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"metadata": "{\"ID\":\"US20150329502A1;0596;1785344\",\"rsmi\":\"C[O:16][C:14]([c:13]1[c:2]([CH3:1])[n:3][o:4][c:5]1-[c:6]1[cH:7][cH:8][c:9]([Br:10])[cH:11][cH:12]1)=[O:15]>CO.O.[Li+].O>[CH3:1][c:2]1[n:3][o:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([Br:10])[cH:11][cH:12]2)[c:13]1[C:14](=[O:15])[OH:16]\"}",
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{
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}