Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(F)c(-c2ccc(CN(C)c3cc(C(CC(=O)O)C4CC4)ncn3)nc2OCC(C)C)c1
InChiKey
WGVVFYYPFOUTAO-UHFFFAOYSA-N
Route Content Hash
7ea67f19a895466ab777f42ea134e48bd138a8cbf0ea970dcade05afa2cffc3e
Route Signature
099240915e7f63185ce2667d233c6a604a61a8618b6825edc037ff2e2ebfa92d
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": "cmisc0b1d04dp7qdd6yi01q7f",
"signature": "099240915e7f63185ce2667d233c6a604a61a8618b6825edc037ff2e2ebfa92d",
"contentHash": "7ea67f19a895466ab777f42ea134e48bd138a8cbf0ea970dcade05afa2cffc3e",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b1c04do7qdd0ozl4rtf",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00399",
"moleculeId": "cee52xxpktrdj6474bwmvsle",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "cee52xxpktrdj6474bwmvsle",
"inchikey": "WGVVFYYPFOUTAO-UHFFFAOYSA-N",
"smiles": "COc1ccc(F)c(-c2ccc(CN(C)c3cc(C(CC(=O)O)C4CC4)ncn3)nc2OCC(C)C)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b1e04dq7qdduzuwpoop",
"routeId": "cmisc0b1d04dp7qdd6yi01q7f",
"moleculeId": "cee52xxpktrdj6474bwmvsle",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09181186B2;0630;1689490\",\"rsmi\":\"CC[O:25][C:23]([CH2:22][CH:21]([c:20]1[cH:19][c:18]([N:16]([CH2:15][c:14]2[n:13][c:7]([O:8][CH2:9][CH:10]([CH3:11])[CH3:12])[c:6](-[c:5]3[cH:4][c:3]([O:2][CH3:1])[cH:37][cH:36][c:34]3[F:35])[cH:33][cH:32]2)[CH3:17])[n:31][cH:30][n:29]1)[CH:26]1[CH2:27][CH2:28]1)=[O:24]>CO.Cl.[Na+].O>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[c:7]([O:8][CH2:9][CH:10]([CH3:11])[CH3:12])[n:13][c:14]([CH2:15][N:16]([CH3:17])[c:18]3[cH:19][c:20]([CH:21]([CH2:22][C:23](=[O:24])[OH:25])[CH:26]4[CH2:27][CH2:28]4)[n:29][cH:30][n:31]3)[cH:32][cH:33]2)[c:34]([F:35])[cH:36][cH:37]1\"}",
"molecule": {
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"inchikey": "WGVVFYYPFOUTAO-UHFFFAOYSA-N",
"smiles": "COc1ccc(F)c(-c2ccc(CN(C)c3cc(C(CC(=O)O)C4CC4)ncn3)nc2OCC(C)C)c1"
},
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{
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"metadata": "{\"ID\":\"US09181186B2;0628;1689489\",\"rsmi\":\"I[CH3:14].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH:7]([c:8]1[n:9][cH:10][n:11][c:12]([NH:13][CH2:15][c:16]2[n:17][c:18]([O:19][CH2:20][CH:21]([CH3:22])[CH3:23])[c:24](-[c:25]3[c:26]([F:27])[cH:28][cH:29][c:30]([O:31][CH3:32])[cH:33]3)[cH:34][cH:35]2)[cH:36]1)[CH:37]1[CH2:38][CH2:39]1>CN(C)C=O.O=C(O)O.Cl.[HH].[K+].[K+].N.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH:7]([c:8]1[n:9][cH:10][n:11][c:12]([N:13]([CH3:14])[CH2:15][c:16]2[n:17][c:18]([O:19][CH2:20][CH:21]([CH3:22])[CH3:23])[c:24](-[c:25]3[c:26]([F:27])[cH:28][cH:29][c:30]([O:31][CH3:32])[cH:33]3)[cH:34][cH:35]2)[cH:36]1)[CH:37]1[CH2:38][CH2:39]1\"}",
"molecule": {
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"inchikey": "RMDTYMRLVPWIRD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(c1cc(N(C)Cc2ccc(-c3cc(OC)ccc3F)c(OCC(C)C)n2)ncn1)C1CC1"
},
"children": [
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"molecule": {
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"inchikey": "MKYYKHCXXISXJK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(c1cc(NCc2ccc(-c3cc(OC)ccc3F)c(OCC(C)C)n2)ncn1)C1CC1"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"smiles": "CCOC(=O)CC(c1cc(Cl)ncn1)C1CC1"
},
"children": []
},
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09181186B2;0622;1689486\",\"rsmi\":\"O=C1c2ccccc2C(=O)[N:16]1[CH2:15][c:14]1[n:13][c:7]([O:8][CH2:9][CH:10]([CH3:11])[CH3:12])[c:6](-[c:5]2[cH:4][c:3]([O:2][CH3:1])[cH:22][cH:21][c:19]2[F:20])[cH:18][cH:17]1>CCO.NN.O>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[c:7]([O:8][CH2:9][CH:10]([CH3:11])[CH3:12])[n:13][c:14]([CH2:15][NH2:16])[cH:17][cH:18]2)[c:19]([F:20])[cH:21][cH:22]1\"}",
"molecule": {
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"inchikey": "ODXVVLQZLSTDEP-UHFFFAOYSA-N",
"smiles": "COc1ccc(F)c(-c2ccc(CN)nc2OCC(C)C)c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US09181186B2;0620;1689485\",\"rsmi\":\"O[CH2:15][c:14]1[n:13][c:7]([O:8][CH2:9][CH:10]([CH3:11])[CH3:12])[c:6](-[c:5]2[cH:4][c:3]([O:2][CH3:1])[cH:32][cH:31][c:29]2[F:30])[cH:28][cH:27]1.[NH:16]1[C:17](=[O:18])[c:19]2[cH:20][cH:21][cH:22][cH:23][c:24]2[C:25]1=[O:26]>C1CCOC1.CCOC(=O)N=NC(=O)OCC.Cc1ccccc1.O.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[c:7]([O:8][CH2:9][CH:10]([CH3:11])[CH3:12])[n:13][c:14]([CH2:15][N:16]3[C:17](=[O:18])[c:19]4[cH:20][cH:21][cH:22][cH:23][c:24]4[C:25]3=[O:26])[cH:27][cH:28]2)[c:29]([F:30])[cH:31][cH:32]1\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US09181186B2;0591;1689473\",\"rsmi\":\"C[O:16][C:15](=O)[c:14]1[n:13][c:7]([O:8][CH2:9][CH:10]([CH3:11])[CH3:12])[c:6](-[c:5]2[cH:4][c:3]([O:2][CH3:1])[cH:22][cH:21][c:19]2[F:20])[cH:18][cH:17]1>CCOCC.O.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].O>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[c:7]([O:8][CH2:9][CH:10]([CH3:11])[CH3:12])[n:13][c:14]([CH2:15][OH:16])[cH:17][cH:18]2)[c:19]([F:20])[cH:21][cH:22]1\"}",
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{
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}