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 Signature
bf65487d6b179aee5666a55ca73292a4b363618f55b60fe65c3fdfbc5f8ef9e7
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_1c78d9fd892181a2f6050329",
"signature": "bf65487d6b179aee5666a55ca73292a4b363618f55b60fe65c3fdfbc5f8ef9e7",
"contentHash": "ee51a0bdbc36385a60e71bf75b8033142a0e581c9fd7b8d1201a1a316d87860c",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_0657927fc32b776b46a1f746",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00024",
"moleculeId": "sa_163cda278d68d1d037c43ffb",
"smiles": "CCC(C)(C)Cc1c[nH]c(C(Cc2ccc(-c3cn(C)nc3N)cc2)NC(C)=O)n1",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_163cda278d68d1d037c43ffb",
"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": {
"id": "12137",
"routeId": "sa_1c78d9fd892181a2f6050329",
"moleculeId": "sa_163cda278d68d1d037c43ffb",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_163cda278d68d1d037c43ffb",
"inchikey": "AYDFSDNBTFTZFP-UHFFFAOYSA-N",
"smiles": "CCC(C)(C)Cc1c[nH]c(C(Cc2ccc(-c3cn(C)nc3N)cc2)NC(C)=O)n1"
},
"smiles": "CCC(C)(C)Cc1c[nH]c(C(Cc2ccc(-c3cn(C)nc3N)cc2)NC(C)=O)n1",
"reactionStepId": "sa_998191d55fc391a4ac336cb4",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_998191d55fc391a4ac336cb4",
"reactionHash": "fee53558e1a6b61eae7727918df767e759868d9223724a5becb592a0a6cc514a"
},
"children": [
{
"id": "12138",
"routeId": "sa_1c78d9fd892181a2f6050329",
"moleculeId": "sa_36c7d11b08467c7df6dfcf64",
"parentId": "12137",
"isLeaf": false,
"molecule": {
"id": "sa_36c7d11b08467c7df6dfcf64",
"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"
},
"smiles": "CCC(C)(C)Cc1c[nH]c(C(Cc2ccc(-c3cn(C)nc3NC(=O)OC(C)(C)C)cc2)NC(C)=O)n1",
"reactionStepId": "sa_3bac56073090eac68aa0e31b",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_3bac56073090eac68aa0e31b",
"reactionHash": "f9b03d456a28ed039cf8ddf0b701d0eb0c41baf39aa1549654a6fc57d51e67af"
},
"children": [
{
"id": "12139",
"routeId": "sa_1c78d9fd892181a2f6050329",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "12138",
"isLeaf": true,
"molecule": {
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"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
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"metadata": null,
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},
{
"id": "12140",
"routeId": "sa_1c78d9fd892181a2f6050329",
"moleculeId": "sa_c891f5b4cd9d91f0ed90b570",
"parentId": "12138",
"isLeaf": false,
"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"
},
"smiles": "CCC(C)(C)CC(=O)CNC(=O)C(Cc1ccc(-c2cn(C)nc2NC(=O)OC(C)(C)C)cc1)NC(C)=O",
"reactionStepId": "sa_285403806bd085c6ca470205",
"template": null,
"metadata": "{\"annotations\":{\"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]\"},\"mapped_reaction_smiles\":\"[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]\"}",
"reactionStep": {
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"reactionHash": "c9437869ab6f8fffe582ef0a6571402ad0be5b7a1ed4e3fa1ff8c1a8044d02a8"
},
"children": [
{
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"moleculeId": "sa_bf0c72f9e3fe786fe39f0b04",
"parentId": "12140",
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"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"
},
"smiles": "CCC(C)(C)CC(O)CNC(=O)C(Cc1ccc(-c2cn(C)nc2NC(=O)OC(C)(C)C)cc1)NC(C)=O",
"reactionStepId": "sa_a57d40a200474514ea68f2bf",
"template": null,
"metadata": "{\"annotations\":{\"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]\"},\"mapped_reaction_smiles\":\"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]\"}",
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"inchikey": "ITDSAHPGYYLDFS-UHFFFAOYSA-N",
"smiles": "CCC(C)(C)CC(O)CN"
},
"smiles": "CCC(C)(C)CC(O)CN",
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{
"id": "12143",
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"molecule": {
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"inchikey": "QCDQJHCWIOLBRB-UHFFFAOYSA-N",
"smiles": "COC(=O)C(Cc1ccc(-c2cn(C)nc2NC(=O)OC(C)(C)C)cc1)NC(C)=O"
},
"smiles": "COC(=O)C(Cc1ccc(-c2cn(C)nc2NC(=O)OC(C)(C)C)cc1)NC(C)=O",
"reactionStepId": "sa_e8d0a06b129cfbd49269e956",
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"metadata": "{\"annotations\":{\"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]\"},\"mapped_reaction_smiles\":\"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]\"}",
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{
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"smiles": "COC(=O)C(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)NC(C)=O"
},
"smiles": "COC(=O)C(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)NC(C)=O",
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