Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCN(C)C)cc1
InChiKey
XPQGDFIMNJFDAE-UHFFFAOYSA-N
Route Content Hash
bb7f0b411eb839d5b9d69d436832dc01368bef4355321a240220b69c97ca00c5
Route Signature
878ec0dc9c4e8d216f03b1a3a4ea0fc5a617c42e91ca68a27ae40ca3abbcbd7b
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0408001l3odd1xqfy6hh",
"signature": "878ec0dc9c4e8d216f03b1a3a4ea0fc5a617c42e91ca68a27ae40ca3abbcbd7b",
"contentHash": "bb7f0b411eb839d5b9d69d436832dc01368bef4355321a240220b69c97ca00c5",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc0408001k3odd4u4e3ysm",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00009",
"moleculeId": "nqm6ieomtnowc9xjgus2qpfe",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nqm6ieomtnowc9xjgus2qpfe",
"inchikey": "XPQGDFIMNJFDAE-UHFFFAOYSA-N",
"smiles": "CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCN(C)C)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc040a001m3oddo82hn7z1",
"routeId": "cmisc0408001l3odd1xqfy6hh",
"moleculeId": "nqm6ieomtnowc9xjgus2qpfe",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130045955A1;0596;1335519\",\"rsmi\":\"O[CH2:18][CH2:19][N:20]([CH3:21])[CH3:22].[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][NH:6][c:7]1[c:8]([CH2:9][c:10]2[cH:11][cH:12][c:13]([CH2:14][C:15](=[O:16])[OH:17])[cH:23][cH:24]2)[c:25]([CH3:26])[n:27][c:28]([NH2:29])[n:30]1>CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CN(C)C=O.CN(C)c1ccncc1>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][NH:6][c:7]1[c:8]([CH2:9][c:10]2[cH:11][cH:12][c:13]([CH2:14][C:15](=[O:16])[O:17][CH2:18][CH2:19][N:20]([CH3:21])[CH3:22])[cH:23][cH:24]2)[c:25]([CH3:26])[n:27][c:28]([NH2:29])[n:30]1\"}",
"molecule": {
"id": "nqm6ieomtnowc9xjgus2qpfe",
"inchikey": "XPQGDFIMNJFDAE-UHFFFAOYSA-N",
"smiles": "CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCN(C)C)cc1"
},
"children": [
{
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"moleculeId": "iqw6w1x13ynq61re1li5o2eh",
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130045955A1;0587;1335518\",\"rsmi\":\"C[OH:17].N#[C:15][CH2:14][c:13]1[cH:12][cH:11][c:10]([CH2:9][c:8]2[c:7]([NH:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[n:25][c:23]([NH2:24])[n:22][c:20]2[CH3:21])[cH:19][cH:18]1.[OH2:16]>[K+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][NH:6][c:7]1[c:8]([CH2:9][c:10]2[cH:11][cH:12][c:13]([CH2:14][C:15](=[O:16])[OH:17])[cH:18][cH:19]2)[c:20]([CH3:21])[n:22][c:23]([NH2:24])[n:25]1\"}",
"molecule": {
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"inchikey": "NODMYIIFUPVNHX-UHFFFAOYSA-N",
"smiles": "CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)O)cc1"
},
"children": [
{
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"moleculeId": "h9ljetupfvtj5jwgk9zr7cnt",
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"isLeaf": false,
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"template": null,
"metadata": "{\"ID\":\"US20130045955A1;0585;1335517\",\"rsmi\":\"Cl[CH2:14][c:13]1[cH:12][cH:11][c:10]([CH2:9][c:8]2[c:7]([NH:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[n:24][c:22]([NH2:23])[n:21][c:19]2[CH3:20])[cH:18][cH:17]1.[CH:15]#[N:16]>CN(C)C=O.CS(C)=O.[K+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][NH:6][c:7]1[c:8]([CH2:9][c:10]2[cH:11][cH:12][c:13]([CH2:14][C:15]#[N:16])[cH:17][cH:18]2)[c:19]([CH3:20])[n:21][c:22]([NH2:23])[n:24]1\"}",
"molecule": {
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"smiles": "CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC#N)cc1"
},
"children": [
{
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"molecule": {
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"smiles": "C#N"
},
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},
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130045955A1;0584;1335516\",\"rsmi\":\"O=S(Cl)[Cl:21].O[CH2:20][c:19]1[cH:18][cH:17][c:16]([CH2:15][c:14]2[c:7]([NH:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[n:8][c:9]([NH2:10])[n:11][c:12]2[CH3:13])[cH:23][cH:22]1>ClCCl>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][NH:6][c:7]1[n:8][c:9]([NH2:10])[n:11][c:12]([CH3:13])[c:14]1[CH2:15][c:16]1[cH:17][cH:18][c:19]([CH2:20][Cl:21])[cH:22][cH:23]1\"}",
"molecule": {
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"inchikey": "HUHJDSVVQJXONM-UHFFFAOYSA-N",
"smiles": "CCCCCNc1nc(N)nc(C)c1Cc1ccc(CCl)cc1"
},
"children": [
{
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"moleculeId": "ttgdyo6h1r2od59mnfrff6gq",
"parentId": "cmisc040b001t3oddgddsz3a8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130045955A1;0582;1335515\",\"rsmi\":\"C1CCC([O:15][CH2:14][c:13]2[cH:12][cH:11][c:10]([CH2:9][c:8]3[c:7]([NH:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[n:23][c:21]([NH2:22])[n:20][c:18]3[CH3:19])[cH:17][cH:16]2)OC1>CO.Cl>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][NH:6][c:7]1[c:8]([CH2:9][c:10]2[cH:11][cH:12][c:13]([CH2:14][OH:15])[cH:16][cH:17]2)[c:18]([CH3:19])[n:20][c:21]([NH2:22])[n:23]1\"}",
"molecule": {
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"inchikey": "HRKDFXHXCZJVIQ-UHFFFAOYSA-N",
"smiles": "CCCCCNc1nc(N)nc(C)c1Cc1ccc(CO)cc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20130045955A1;0580;1335514\",\"rsmi\":\"Cc1cc(C)c(S(=O)(=O)O[c:7]2[n:8][c:9]([NH2:10])[n:11][c:12]([CH3:13])[c:14]2[CH2:15][c:16]2[cH:17][cH:18][c:19]([CH2:20][O:21][CH:22]3[CH2:23][CH2:24][CH2:25][CH2:26][O:27]3)[cH:28][cH:29]2)c(C)c1.[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][NH2:6]>CCCCO>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][NH:6][c:7]1[n:8][c:9]([NH2:10])[n:11][c:12]([CH3:13])[c:14]1[CH2:15][c:16]1[cH:17][cH:18][c:19]([CH2:20][O:21][CH:22]2[CH2:23][CH2:24][CH2:25][CH2:26][O:27]2)[cH:28][cH:29]1\"}",
"molecule": {
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"smiles": "CCCCCNc1nc(N)nc(C)c1Cc1ccc(COC2CCCCO2)cc1"
},
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{
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"molecule": {
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{
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"metadata": "{\"ID\":\"US20130045955A1;0578;1335513\",\"rsmi\":\"Cl[S:7]([c:6]1[c:4]([CH3:5])[cH:3][c:2]([CH3:1])[cH:36][c:34]1[CH3:35])(=[O:8])=[O:9].[OH:10][c:11]1[n:12][c:13]([NH2:14])[n:15][c:16]([CH3:17])[c:18]1[CH2:19][c:20]1[cH:21][cH:22][c:23]([CH2:24][O:25][CH:26]2[CH2:27][CH2:28][CH2:29][CH2:30][O:31]2)[cH:32][cH:33]1>CN(C)c1ccncc1.ClCCl>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[c:6]([S:7](=[O:8])(=[O:9])[O:10][c:11]2[n:12][c:13]([NH2:14])[n:15][c:16]([CH3:17])[c:18]2[CH2:19][c:20]2[cH:21][cH:22][c:23]([CH2:24][O:25][CH:26]3[CH2:27][CH2:28][CH2:29][CH2:30][O:31]3)[cH:32][cH:33]2)[c:34]([CH3:35])[cH:36]1\"}",
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{
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"metadata": "{\"ID\":\"US20130045955A1;0575;1335512\",\"rsmi\":\"CCO[C:19]([CH:3]([C:2](=O)[CH3:1])[CH2:4][c:5]1[cH:6][cH:7][c:8]([CH2:9][O:10][CH:11]2[CH2:12][CH2:13][CH2:14][CH2:15][O:16]2)[cH:17][cH:18]1)=[O:20].[NH:21]=[C:22]([NH2:23])[NH2:24]>CCO.O=C(O)O>[CH3:1][c:2]1[c:3]([CH2:4][c:5]2[cH:6][cH:7][c:8]([CH2:9][O:10][CH:11]3[CH2:12][CH2:13][CH2:14][CH2:15][O:16]3)[cH:17][cH:18]2)[c:19]([OH:20])[n:21][c:22]([NH2:23])[n:24]1\"}",
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{
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{
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{
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{
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{
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}