Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCOc1noc(C2CC(c3ccc(CC(F)(F)F)cc3)CN(C(=O)N3CCS(=O)CC3)C2)n1
InChiKey
YKQIMQHNXIHUJI-UHFFFAOYSA-N
Route Content Hash
6eb9fada8fc8ab93b300b226645ea554de5bf7a138843d8ee1d3c4ef7b1cc374
Route Signature
4e617dcabbfd58adf2935fbfe1b701d03063460aa2d9701a80d9f1d853b7751e
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": "cmisc0b0t04by7qddxxvx5myp",
"signature": "4e617dcabbfd58adf2935fbfe1b701d03063460aa2d9701a80d9f1d853b7751e",
"contentHash": "6eb9fada8fc8ab93b300b226645ea554de5bf7a138843d8ee1d3c4ef7b1cc374",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b0t04bx7qddgxxpy0ns",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00323",
"moleculeId": "nwy4rloqa0rdre2r1973lll5",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nwy4rloqa0rdre2r1973lll5",
"inchikey": "YKQIMQHNXIHUJI-UHFFFAOYSA-N",
"smiles": "COCCOc1noc(C2CC(c3ccc(CC(F)(F)F)cc3)CN(C(=O)N3CCS(=O)CC3)C2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b0u04bz7qddjfdmqqlt",
"routeId": "cmisc0b0t04by7qddxxvx5myp",
"moleculeId": "nwy4rloqa0rdre2r1973lll5",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120220563A1;0954;1263101\",\"rsmi\":\"O=C(O[OH:32])c1cccc(Cl)c1.[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[n:7][o:8][c:9]([CH:10]2[CH2:11][CH:12]([c:13]3[cH:14][cH:15][c:16]([CH2:17][C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]3)[CH2:24][N:25]([C:26](=[O:27])[N:28]3[CH2:29][CH2:30][S:31][CH2:33][CH2:34]3)[CH2:35]2)[n:36]1>>[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[n:7][o:8][c:9]([CH:10]2[CH2:11][CH:12]([c:13]3[cH:14][cH:15][c:16]([CH2:17][C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]3)[CH2:24][N:25]([C:26](=[O:27])[N:28]3[CH2:29][CH2:30][S:31](=[O:32])[CH2:33][CH2:34]3)[CH2:35]2)[n:36]1\"}",
"molecule": {
"id": "nwy4rloqa0rdre2r1973lll5",
"inchikey": "YKQIMQHNXIHUJI-UHFFFAOYSA-N",
"smiles": "COCCOc1noc(C2CC(c3ccc(CC(F)(F)F)cc3)CN(C(=O)N3CCS(=O)CC3)C2)n1"
},
"children": [
{
"id": "cmisc0b0u04c07qddjdb1g7o7",
"routeId": "cmisc0b0t04by7qddxxvx5myp",
"moleculeId": "p1jwlsizmd158p27djw9jn7t",
"parentId": "cmisc0b0u04bz7qddjfdmqqlt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120220563A1;0950;1263100\",\"rsmi\":\"O=[C:9](O)[CH:10]1[CH2:11][CH:12]([c:13]2[cH:14][cH:15][c:16]([CH2:17][C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]2)[CH2:24][N:25]([C:26](=[O:27])[N:28]2[CH2:29][CH2:30][S:31][CH2:32][CH2:33]2)[CH2:34]1.[CH3:1][O:2][CH2:3][CH2:4][O:5][C:6]([NH:7][OH:8])=[NH:35]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[n:7][o:8][c:9]([CH:10]2[CH2:11][CH:12]([c:13]3[cH:14][cH:15][c:16]([CH2:17][C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]3)[CH2:24][N:25]([C:26](=[O:27])[N:28]3[CH2:29][CH2:30][S:31][CH2:32][CH2:33]3)[CH2:34]2)[n:35]1\"}",
"molecule": {
"id": "p1jwlsizmd158p27djw9jn7t",
"inchikey": "KMYJMDYUKGWBMI-UHFFFAOYSA-N",
"smiles": "COCCOc1noc(C2CC(c3ccc(CC(F)(F)F)cc3)CN(C(=O)N3CCSCC3)C2)n1"
},
"children": [
{
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"routeId": "cmisc0b0t04by7qddxxvx5myp",
"moleculeId": "eimnex9jphoz7bsy0pr57bpw",
"parentId": "cmisc0b0u04c07qddjdb1g7o7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "KHAOZCRAOKPJGK-UHFFFAOYSA-N",
"smiles": "COCCOC(=N)NO"
},
"children": []
},
{
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"parentId": "cmisc0b0u04c07qddjdb1g7o7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120220563A1;0540;1263028\",\"rsmi\":\"C[O:3][C:2](=[O:1])[CH:4]1[CH2:5][CH:6]([c:7]2[cH:8][cH:9][c:10]([CH2:11][C:12]([F:13])([F:14])[F:15])[cH:16][cH:17]2)[CH2:18][N:19]([C:20](=[O:21])[N:22]2[CH2:23][CH2:24][S:25][CH2:26][CH2:27]2)[CH2:28]1>CC(C)(C)O.CO.[K+]>[O:1]=[C:2]([OH:3])[CH:4]1[CH2:5][CH:6]([c:7]2[cH:8][cH:9][c:10]([CH2:11][C:12]([F:13])([F:14])[F:15])[cH:16][cH:17]2)[CH2:18][N:19]([C:20](=[O:21])[N:22]2[CH2:23][CH2:24][S:25][CH2:26][CH2:27]2)[CH2:28]1\"}",
"molecule": {
"id": "lfbrpnwlnp0clxbhdc1gyw7f",
"inchikey": "DMOBNHZSQPFCHH-UHFFFAOYSA-N",
"smiles": "O=C(O)C1CC(c2ccc(CC(F)(F)F)cc2)CN(C(=O)N2CCSCC2)C1"
},
"children": [
{
"id": "cmisc0b0v04c47qddp6qc8yw0",
"routeId": "cmisc0b0t04by7qddxxvx5myp",
"moleculeId": "uruphz2e0y8kgrlx7esiidge",
"parentId": "cmisc0b0u04c37qddrlk1ff8h",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120220563A1;0537;1263027\",\"rsmi\":\"O=[N+]([O-])c1ccc(O[C:21]([N:20]2[CH2:19][CH:7]([c:8]3[cH:9][cH:10][c:11]([CH2:12][C:13]([F:14])([F:15])[F:16])[cH:17][cH:18]3)[CH2:6][CH:5]([C:3]([O:2][CH3:1])=[O:4])[CH2:29]2)=[O:22])cc1.[NH:23]1[CH2:24][CH2:25][S:26][CH2:27][CH2:28]1>CCN(C(C)C)C(C)C.CN1CCCC1=O>[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][CH:7]([c:8]2[cH:9][cH:10][c:11]([CH2:12][C:13]([F:14])([F:15])[F:16])[cH:17][cH:18]2)[CH2:19][N:20]([C:21](=[O:22])[N:23]2[CH2:24][CH2:25][S:26][CH2:27][CH2:28]2)[CH2:29]1\"}",
"molecule": {
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"inchikey": "QRWJXFIMDXTDAO-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CC(c2ccc(CC(F)(F)F)cc2)CN(C(=O)N2CCSCC2)C1"
},
"children": [
{
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"isLeaf": true,
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"metadata": null,
"molecule": {
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"inchikey": "BRNULMACUQOKMR-UHFFFAOYSA-N",
"smiles": "C1CSCCN1"
},
"children": []
},
{
"id": "cmisc0b0v04c67qddf2jzlvl8",
"routeId": "cmisc0b0t04by7qddxxvx5myp",
"moleculeId": "hp8a1zc5y12ovytfioy6suau",
"parentId": "cmisc0b0v04c47qddp6qc8yw0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120220563A1;0534;1263026\",\"rsmi\":\"Cl[C:21](=[O:22])[O:23][c:24]1[cH:25][cH:26][c:27]([N+:28](=[O:29])[O-:30])[cH:31][cH:32]1.[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][CH:7]([c:8]2[cH:9][cH:10][c:11]([CH2:12][C:13]([F:14])([F:15])[F:16])[cH:17][cH:18]2)[CH2:19][NH:20][CH2:33]1>CCN(CC)CC.ClCCl>[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][CH:7]([c:8]2[cH:9][cH:10][c:11]([CH2:12][C:13]([F:14])([F:15])[F:16])[cH:17][cH:18]2)[CH2:19][N:20]([C:21](=[O:22])[O:23][c:24]2[cH:25][cH:26][c:27]([N+:28](=[O:29])[O-:30])[cH:31][cH:32]2)[CH2:33]1\"}",
"molecule": {
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"inchikey": "CHOUXGPHDYANMF-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CC(c2ccc(CC(F)(F)F)cc2)CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1"
},
"children": [
{
"id": "cmisc0b0v04c77qdddczs1j8b",
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"parentId": "cmisc0b0v04c67qddf2jzlvl8",
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"metadata": "{\"ID\":\"US20120220563A1;0531;1263025\",\"rsmi\":\"[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][n:7][cH:8][c:9](-[c:10]2[cH:11][cH:12][c:13]([CH2:14][C:15]([F:16])([F:17])[F:18])[cH:19][cH:20]2)[cH:21]1>CC(=O)O.O=[Pt]=O.[Pd]>[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][NH:7][CH2:8][CH:9]([c:10]2[cH:11][cH:12][c:13]([CH2:14][C:15]([F:16])([F:17])[F:18])[cH:19][cH:20]2)[CH2:21]1\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US20120220563A1;0528;1263024\",\"rsmi\":\"Br[c:10]1[cH:11][cH:12][c:13]([CH2:14][C:15]([F:16])([F:17])[F:18])[cH:19][cH:20]1.OB(O)[c:9]1[cH:8][n:7][cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:21]1>CCO.CCOC(C)=O.Cc1ccccc1.Cl.O.O=C(O)O.F.[K+].[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][n:7][cH:8][c:9](-[c:10]2[cH:11][cH:12][c:13]([CH2:14][C:15]([F:16])([F:17])[F:18])[cH:19][cH:20]2)[cH:21]1\"}",
"molecule": {
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{
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{
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{
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"smiles": "O=C(OO)c1cccc(Cl)c1"
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]
}
}