Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(C)(C)Cc1c[nH]c(C(Cc2ccc(-c3cn(C)nc3N)cc2)NC(C)=O)n1
InChiKey
AYDFSDNBTFTZFP-UHFFFAOYSA-N
Route Content Hash
f790028f93ea192afb7bc4384fe131ef1bab9a76f44a65c886f1cad918e8c70f
Route Signature
ba838601f7c2339a2ff9992400670b3d86a0b2e70a358ab2f9d843e7c20d5cfc
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0axw040i7qddlrghx5m3",
"signature": "ba838601f7c2339a2ff9992400670b3d86a0b2e70a358ab2f9d843e7c20d5cfc",
"contentHash": "f790028f93ea192afb7bc4384fe131ef1bab9a76f44a65c886f1cad918e8c70f",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0axw040h7qdd7jog62s5",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00024",
"moleculeId": "ks6zsnolkvh2xxfulfbgxb8a",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ks6zsnolkvh2xxfulfbgxb8a",
"inchikey": "AYDFSDNBTFTZFP-UHFFFAOYSA-N",
"smiles": "CCC(C)(C)Cc1c[nH]c(C(Cc2ccc(-c3cn(C)nc3N)cc2)NC(C)=O)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc0axw040i7qddlrghx5m3",
"moleculeId": "ks6zsnolkvh2xxfulfbgxb8a",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100004280A1;0492;819537\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:23][c:22]1[c:17](-[c:16]2[cH:15][cH:14][c:13]([CH2:12][CH:11]([c:10]3[nH:9][cH:8][c:7]([CH2:6][C:3]([CH2:2][CH3:1])([CH3:4])[CH3:5])[n:30]3)[NH:26][C:27]([CH3:28])=[O:29])[cH:25][cH:24]2)[cH:18][n:19]([CH3:20])[n:21]1>CO.Cl>[CH3:1][CH2:2][C:3]([CH3:4])([CH3:5])[CH2:6][c:7]1[cH:8][nH:9][c:10]([CH:11]([CH2:12][c:13]2[cH:14][cH:15][c:16](-[c:17]3[cH:18][n:19]([CH3:20])[n:21][c:22]3[NH2:23])[cH:24][cH:25]2)[NH:26][C:27]([CH3:28])=[O:29])[n:30]1\"}",
"molecule": {
"id": "ks6zsnolkvh2xxfulfbgxb8a",
"inchikey": "AYDFSDNBTFTZFP-UHFFFAOYSA-N",
"smiles": "CCC(C)(C)Cc1c[nH]c(C(Cc2ccc(-c3cn(C)nc3N)cc2)NC(C)=O)n1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20100004280A1;0490;819536\",\"rsmi\":\"O=[C:7]([CH2:6][C:3]([CH2:2][CH3:1])([CH3:4])[CH3:5])[CH2:8][NH:37][C:10](=O)[CH:11]([CH2:12][c:13]1[cH:14][cH:15][c:16](-[c:17]2[cH:18][n:19]([CH3:20])[n:21][c:22]2[NH:23][C:24](=[O:25])[O:26][C:27]([CH3:28])([CH3:29])[CH3:30])[cH:31][cH:32]1)[NH:33][C:34]([CH3:35])=[O:36].[NH3:9]>CC(=O)O.Cc1ccccc1C>[CH3:1][CH2:2][C:3]([CH3:4])([CH3:5])[CH2:6][c:7]1[cH:8][nH:9][c:10]([CH:11]([CH2:12][c:13]2[cH:14][cH:15][c:16](-[c:17]3[cH:18][n:19]([CH3:20])[n:21][c:22]3[NH:23][C:24](=[O:25])[O:26][C:27]([CH3:28])([CH3:29])[CH3:30])[cH:31][cH:32]2)[NH:33][C:34]([CH3:35])=[O:36])[n:37]1\"}",
"molecule": {
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"inchikey": "XYGLAVBJKBVILV-UHFFFAOYSA-N",
"smiles": "CCC(C)(C)Cc1c[nH]c(C(Cc2ccc(-c3cn(C)nc3NC(=O)OC(C)(C)C)cc2)NC(C)=O)n1"
},
"children": [
{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20100004280A1;0489;819535\",\"rsmi\":\"[CH3:1][CH2:2][C:3]([CH3:4])([CH3:5])[CH2:6][CH:7]([OH:8])[CH2:9][NH:10][C:11](=[O:12])[CH:13]([CH2:14][c:15]1[cH:16][cH:17][c:18](-[c:19]2[cH:20][n:21]([CH3:22])[n:23][c:24]2[NH:25][C:26](=[O:27])[O:28][C:29]([CH3:30])([CH3:31])[CH3:32])[cH:33][cH:34]1)[NH:35][C:36]([CH3:37])=[O:38]>CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21.ClCCl>[CH3:1][CH2:2][C:3]([CH3:4])([CH3:5])[CH2:6][C:7](=[O:8])[CH2:9][NH:10][C:11](=[O:12])[CH:13]([CH2:14][c:15]1[cH:16][cH:17][c:18](-[c:19]2[cH:20][n:21]([CH3:22])[n:23][c:24]2[NH:25][C:26](=[O:27])[O:28][C:29]([CH3:30])([CH3:31])[CH3:32])[cH:33][cH:34]1)[NH:35][C:36]([CH3:37])=[O:38]\"}",
"molecule": {
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"inchikey": "VMGOOLZSWUWMLL-UHFFFAOYSA-N",
"smiles": "CCC(C)(C)CC(=O)CNC(=O)C(Cc1ccc(-c2cn(C)nc2NC(=O)OC(C)(C)C)cc1)NC(C)=O"
},
"children": [
{
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"metadata": "{\"ID\":\"US20100004280A1;0488;819534\",\"rsmi\":\"CO[C:11](=[O:12])[CH:13]([CH2:14][c:15]1[cH:16][cH:17][c:18](-[c:19]2[cH:20][n:21]([CH3:22])[n:23][c:24]2[NH:25][C:26](=[O:27])[O:28][C:29]([CH3:30])([CH3:31])[CH3:32])[cH:33][cH:34]1)[NH:35][C:36]([CH3:37])=[O:38].[CH3:1][CH2:2][C:3]([CH3:4])([CH3:5])[CH2:6][CH:7]([OH:8])[CH2:9][NH2:10]>C1CCOC1.CCN=C=NCCCN(C)C.Cl.ClCCl.O.O.O=C(O)O.On1nnc2ccccc21.[Li+].[Na+].O>[CH3:1][CH2:2][C:3]([CH3:4])([CH3:5])[CH2:6][CH:7]([OH:8])[CH2:9][NH:10][C:11](=[O:12])[CH:13]([CH2:14][c:15]1[cH:16][cH:17][c:18](-[c:19]2[cH:20][n:21]([CH3:22])[n:23][c:24]2[NH:25][C:26](=[O:27])[O:28][C:29]([CH3:30])([CH3:31])[CH3:32])[cH:33][cH:34]1)[NH:35][C:36]([CH3:37])=[O:38]\"}",
"molecule": {
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"inchikey": "OWHBVOOTYWXCEW-UHFFFAOYSA-N",
"smiles": "CCC(C)(C)CC(O)CNC(=O)C(Cc1ccc(-c2cn(C)nc2NC(=O)OC(C)(C)C)cc1)NC(C)=O"
},
"children": [
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"molecule": {
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"smiles": "CCC(C)(C)CC(O)CN"
},
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},
{
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"metadata": "{\"ID\":\"US20100004280A1;0487;819533\",\"rsmi\":\"Br[c:11]1[cH:12][n:13]([CH3:14])[n:15][c:16]1[NH:17][C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24].CC1(C)OB([c:10]2[cH:9][cH:8][c:7]([CH2:6][CH:5]([C:3]([O:2][CH3:1])=[O:4])[NH:27][C:28]([CH3:29])=[O:30])[cH:26][cH:25]2)OC1(C)C>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[CH:5]([CH2:6][c:7]1[cH:8][cH:9][c:10](-[c:11]2[cH:12][n:13]([CH3:14])[n:15][c:16]2[NH:17][C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[cH:25][cH:26]1)[NH:27][C:28]([CH3:29])=[O:30]\"}",
"molecule": {
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},
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}