Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)NCC1CCN(c2cccc3ccc(-c4nnc5cc(I)ccn45)nc23)CC1
InChiKey
VLAUYSYSMHRXLU-UHFFFAOYSA-N
Route Content Hash
d2c164a6ea83633e6bc18281bede1e86abd1c6c6060e922a706411c0d6527469
Route Signature
8c18cbd58f9f2b3fee5cb5c9bec55745e6f05fc5b5170e929df732fee7d46ffa
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aq2034n7qdd6u5khcjq",
"signature": "8c18cbd58f9f2b3fee5cb5c9bec55745e6f05fc5b5170e929df732fee7d46ffa",
"contentHash": "d2c164a6ea83633e6bc18281bede1e86abd1c6c6060e922a706411c0d6527469",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0aq2034m7qddo9slenz8",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00880",
"moleculeId": "thblh4rpdgnauu6dsn9w0el3",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "thblh4rpdgnauu6dsn9w0el3",
"inchikey": "VLAUYSYSMHRXLU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCC1CCN(c2cccc3ccc(-c4nnc5cc(I)ccn45)nc23)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aq3034o7qdda1cvk5q6",
"routeId": "cmisc0aq2034n7qdd6u5khcjq",
"moleculeId": "thblh4rpdgnauu6dsn9w0el3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140045835A1;0211;1485927\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([c:14]2[c:15]3[n:16][c:17](/[CH:18]=[N:19]/[NH:20][c:21]4[cH:22][c:23]([I:24])[cH:25][cH:26][n:27]4)[cH:28][cH:29][c:30]3[cH:31][cH:32][cH:33]2)[CH2:34][CH2:35]1>CC(=O)O.CC(=O)O.Ic1ccccc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([c:14]2[c:15]3[n:16][c:17](-[c:18]4[n:19][n:20][c:21]5[cH:22][c:23]([I:24])[cH:25][cH:26][n:27]45)[cH:28][cH:29][c:30]3[cH:31][cH:32][cH:33]2)[CH2:34][CH2:35]1\"}",
"molecule": {
"id": "thblh4rpdgnauu6dsn9w0el3",
"inchikey": "VLAUYSYSMHRXLU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCC1CCN(c2cccc3ccc(-c4nnc5cc(I)ccn45)nc23)CC1"
},
"children": [
{
"id": "cmisc0aq3034p7qddgshkt0km",
"routeId": "cmisc0aq2034n7qdd6u5khcjq",
"moleculeId": "drrhl69dh4th0z3gqeouxqyb",
"parentId": "cmisc0aq3034o7qdda1cvk5q6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140045835A1;0210;1485926\",\"rsmi\":\"O=[CH:18][c:17]1[n:16][c:15]2[c:14]([N:13]3[CH2:12][CH2:11][CH:10]([CH2:9][NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:35][CH2:34]3)[cH:33][cH:32][cH:31][c:30]2[cH:29][cH:28]1.[NH2:19][NH:20][c:21]1[n:22][cH:23][cH:24][c:25]([I:26])[cH:27]1>ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([c:14]2[c:15]3[n:16][c:17](/[CH:18]=[N:19]/[NH:20][c:21]4[n:22][cH:23][cH:24][c:25]([I:26])[cH:27]4)[cH:28][cH:29][c:30]3[cH:31][cH:32][cH:33]2)[CH2:34][CH2:35]1\"}",
"molecule": {
"id": "drrhl69dh4th0z3gqeouxqyb",
"inchikey": "KHPZYJFGAYCVIZ-OCSSWDANSA-N",
"smiles": "CC(C)(C)OC(=O)NCC1CCN(c2cccc3ccc(/C=N/Nc4cc(I)ccn4)nc23)CC1"
},
"children": [
{
"id": "cmisc0aq4034q7qddvbedufwd",
"routeId": "cmisc0aq2034n7qdd6u5khcjq",
"moleculeId": "ylmma6qo7ffajl2bjgz0tqso",
"parentId": "cmisc0aq3034p7qddgshkt0km",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140045835A1;0209;1485925\",\"rsmi\":\"OC[CH:18]([c:17]1[n:16][c:15]2[c:14]([N:13]3[CH2:12][CH2:11][CH:10]([CH2:9][NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:27][CH2:26]3)[cH:25][cH:24][cH:23][c:22]2[cH:21][cH:20]1)[OH:19]>ClCCl.[Na+].[O-][I+3]([O-])([O-])O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([c:14]2[c:15]3[n:16][c:17]([CH:18]=[O:19])[cH:20][cH:21][c:22]3[cH:23][cH:24][cH:25]2)[CH2:26][CH2:27]1\"}",
"molecule": {
"id": "ylmma6qo7ffajl2bjgz0tqso",
"inchikey": "PPJURMXXMNPDMC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCC1CCN(c2cccc3ccc(C=O)nc23)CC1"
},
"children": [
{
"id": "cmisc0aq4034s7qddqqyblx4v",
"routeId": "cmisc0aq2034n7qdd6u5khcjq",
"moleculeId": "lqunjfs1xlj05ex8zjqi7vxa",
"parentId": "cmisc0aq4034q7qddvbedufwd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140045835A1;0208;1485924\",\"rsmi\":\"CC1(C)[O:19][CH:18]([c:17]2[n:16][c:15]3[c:14]([N:13]4[CH2:12][CH2:11][CH:10]([CH2:9][NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:29][CH2:28]4)[cH:27][cH:26][cH:25][c:24]3[cH:23][cH:22]2)[CH2:20][O:21]1>C1CCOC1.CCOC(C)=O.Cl.O=C(O)O.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([c:14]2[c:15]3[n:16][c:17]([CH:18]([OH:19])[CH2:20][OH:21])[cH:22][cH:23][c:24]3[cH:25][cH:26][cH:27]2)[CH2:28][CH2:29]1\"}",
"molecule": {
"id": "lqunjfs1xlj05ex8zjqi7vxa",
"inchikey": "XLFBIZFCFLBRAV-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCC1CCN(c2cccc3ccc(C(O)CO)nc23)CC1"
},
"children": [
{
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"moleculeId": "e1xw3qxm1rws763cm3t7n99d",
"parentId": "cmisc0aq4034s7qddqqyblx4v",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140045835A1;0207;1485923\",\"rsmi\":\"Br[c:14]1[c:15]2[n:16][c:17]([CH:18]3[CH2:19][O:20][C:21]([CH3:22])([CH3:23])[O:24]3)[cH:25][cH:26][c:27]2[cH:28][cH:29][cH:30]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][NH:13][CH2:31][CH2:32]1>CC(=O)O.CC(=O)O.Cc1ccccc1.O=C(O)O.[Cs+].[Cs+].[Pd+2]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([c:14]2[c:15]3[n:16][c:17]([CH:18]4[CH2:19][O:20][C:21]([CH3:22])([CH3:23])[O:24]4)[cH:25][cH:26][c:27]3[cH:28][cH:29][cH:30]2)[CH2:31][CH2:32]1\"}",
"molecule": {
"id": "e1xw3qxm1rws763cm3t7n99d",
"inchikey": "MXJSEGUYKDDTNC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCC1CCN(c2cccc3ccc(C4COC(C)(C)O4)nc23)CC1"
},
"children": [
{
"id": "cmisc0aq4034u7qddxn64h8zc",
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"moleculeId": "ovaxlcggepf489sc2vmejmns",
"parentId": "cmisc0aq4034t7qddzbornxcv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"smiles": "CC(C)(C)OC(=O)NCC1CCNCC1"
},
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},
{
"id": "cmisc0aq4034v7qddd5vmgaw1",
"routeId": "cmisc0aq2034n7qdd6u5khcjq",
"moleculeId": "hyhnlbugqe5v345owmq67w1e",
"parentId": "cmisc0aq4034t7qddzbornxcv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140045835A1;0206;1485922\",\"rsmi\":\"CO[C:2](OC)([CH3:1])[CH3:3].[OH:4][CH2:5][CH:6]([c:7]1[n:8][c:9]2[c:10]([Br:11])[cH:12][cH:13][cH:14][c:15]2[cH:16][cH:17]1)[OH:18]>CC(C)=O.O.O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O.[Al+3].[Al+3].[O-2].[O-2].[O-2]>[CH3:1][C:2]1([CH3:3])[O:4][CH2:5][CH:6]([c:7]2[n:8][c:9]3[c:10]([Br:11])[cH:12][cH:13][cH:14][c:15]3[cH:16][cH:17]2)[O:18]1\"}",
"molecule": {
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"inchikey": "SEHNKFPJTGMBCV-UHFFFAOYSA-N",
"smiles": "CC1(C)OCC(c2ccc3cccc(Br)c3n2)O1"
},
"children": [
{
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"smiles": "COC(C)(C)OC"
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{
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"molecule": {
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"smiles": "OCC(O)c1ccc2cccc(Br)c2n1"
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}
]
}
]
}
]
}
]
},
{
"id": "cmisc0aq4034r7qddaidd8ujl",
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"smiles": "NNc1cc(I)ccn1"
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]
}
]
}
}