Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)c1nc(-c2cnn(CC(F)(F)COCc3ccccc3)c2)ccc1N
InChiKey
ASAXNDTVEMEIHG-UHFFFAOYSA-N
Route Content Hash
57d45a0cf29ac975b7249bee35a936a12209aac4d4712b6d10e1b681291cbba4
Route Signature
b032ea82a8395cea693070a11a096effcf0bfeda7d714b1fb3ef5a8b7dfd9a77
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwz40157zfddwt952ejj",
"signature": "b032ea82a8395cea693070a11a096effcf0bfeda7d714b1fb3ef5a8b7dfd9a77",
"contentHash": "57d45a0cf29ac975b7249bee35a936a12209aac4d4712b6d10e1b681291cbba4",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc0fyh01fubodds98d0ljs",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-00089",
"moleculeId": "mbs4usp9kuf0rklr06ttg6y2",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "mbs4usp9kuf0rklr06ttg6y2",
"inchikey": "ASAXNDTVEMEIHG-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1nc(-c2cnn(CC(F)(F)COCc3ccccc3)c2)ccc1N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
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"routeId": "cmisbzwz40157zfddwt952ejj",
"moleculeId": "mbs4usp9kuf0rklr06ttg6y2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130261086A1;0529;1429211\",\"rsmi\":\"Br[c:7]1[n:6][c:5]([C:3]([NH:2][CH3:1])=[O:4])[c:28]([NH2:29])[cH:27][cH:26]1.CC1(C)OB([c:8]2[cH:9][n:10]([CH2:11][C:12]([F:13])([F:14])[CH2:15][O:16][CH2:17][c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[n:24][cH:25]2)OC1(C)C>CCN(CC)C(=O)c1cc(-c2cnn(CCCO)c2)ccc1N>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[n:6][c:7](-[c:8]2[cH:9][n:10]([CH2:11][C:12]([F:13])([F:14])[CH2:15][O:16][CH2:17][c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[n:24][cH:25]2)[cH:26][cH:27][c:28]1[NH2:29]\"}",
"molecule": {
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"smiles": "CNC(=O)c1nc(-c2cnn(CC(F)(F)COCc3ccccc3)c2)ccc1N"
},
"children": [
{
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"metadata": "{\"ID\":\"US20130261086A1;0530;1429212\",\"rsmi\":\"CO[B:5]1[O:4][C:2]([CH3:1])([CH3:3])[C:25]([CH3:26])([CH3:27])[O:24]1.I[c:6]1[cH:7][n:8]([CH2:9][C:10]([F:11])([F:12])[CH2:13][O:14][CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[n:22][cH:23]1>C1CCOC1.CC(C)[Mg]Cl.Cl.N>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][n:8]([CH2:9][C:10]([F:11])([F:12])[CH2:13][O:14][CH2:15][c:16]3[cH:17][cH:18][cH:19][cH:20][cH:21]3)[n:22][cH:23]2)[O:24][C:25]1([CH3:26])[CH3:27]\"}",
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"smiles": "CC1(C)OB(c2cnn(CC(F)(F)COCc3ccccc3)c2)OC1(C)C"
},
"children": [
{
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},
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},
{
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"metadata": "{\"ID\":\"US20130261086A1;0531;1429213\",\"rsmi\":\"CS(=O)(=O)O[CH2:13][C:2]([F:1])([F:3])[CH2:4][O:5][CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1.[nH:14]1[cH:15][c:16]([I:17])[cH:18][n:19]1>CN(C)C=O.Cl.[HH].N.[Na+]>[F:1][C:2]([F:3])([CH2:4][O:5][CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1)[CH2:13][n:14]1[cH:15][c:16]([I:17])[cH:18][n:19]1\"}",
"molecule": {
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},
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"metadata": "{\"ID\":\"US20130261086A1;0532;1429214\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][C:7]([F:8])([F:9])[CH2:10][O:11][CH2:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1>CCN(CC)CC.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][C:7]([F:8])([F:9])[CH2:10][O:11][CH2:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1\"}",
"molecule": {
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"smiles": "CS(=O)(=O)OCC(F)(F)COCc1ccccc1"
},
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"molecule": {
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{
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"metadata": "{\"ID\":\"US20130261086A1;0533;1429215\",\"rsmi\":\"Br[CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1.[OH:1][CH2:2][C:3]([F:4])([F:5])[CH2:6][OH:7]>CCOC(C)=O.CN(C)C=O.O=C(O)O.OB(O)c1ccc(F)cc1.[K+].[K+]>[OH:1][CH2:2][C:3]([F:4])([F:5])[CH2:6][O:7][CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1\"}",
"molecule": {
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"smiles": "OCC(F)(F)COCc1ccccc1"
},
"children": [
{
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{
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{
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{
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}