Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(C[C@H](NC(=O)[C@H](CC#N)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1
InChiKey
LHOXZFKCPDJYHD-WJQRCLFPSA-N
Route Content Hash
cba6699f8dad1a788e6c6f8f8b1cfdefe70065fc1fd66e6ee24b53d016c8d771
Route Signature
e9f32d5a2e257b3489f9220412c1008122d6bc84c8f301b6d1dc2d623c50fde3
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": "cmisc087l02jo5iddhk3d51c0",
"signature": "e9f32d5a2e257b3489f9220412c1008122d6bc84c8f301b6d1dc2d623c50fde3",
"contentHash": "cba6699f8dad1a788e6c6f8f8b1cfdefe70065fc1fd66e6ee24b53d016c8d771",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc087l02jn5iddcx1pnm7k",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01418",
"moleculeId": "txl5qeobi21ixavmyofkpe49",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "txl5qeobi21ixavmyofkpe49",
"inchikey": "LHOXZFKCPDJYHD-WJQRCLFPSA-N",
"smiles": "COc1ccc(C[C@H](NC(=O)[C@H](CC#N)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc087m02jp5iddkskf43m7",
"routeId": "cmisc087l02jo5iddhk3d51c0",
"moleculeId": "txl5qeobi21ixavmyofkpe49",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140336106A1;0347;1612979\",\"rsmi\":\"O[C:17](=[O:18])[CH2:19][N:20]1[CH2:21][CH2:22][O:23][CH2:24][CH2:25]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][C@H:8]([NH:9][C:10](=[O:11])[C@H:12]([CH2:13][C:14]#[N:15])[NH2:16])[C:26](=[O:27])[NH:28][C@@H:29]([CH2:30][C:31]2=[CH:32][CH2:33][CH2:34][CH2:35]2)[C:36](=[O:37])[C@@:38]2([CH3:39])[CH2:40][O:41]2)[cH:42][cH:43]1>CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F.O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][C@H:8]([NH:9][C:10](=[O:11])[C@H:12]([CH2:13][C:14]#[N:15])[NH:16][C:17](=[O:18])[CH2:19][N:20]2[CH2:21][CH2:22][O:23][CH2:24][CH2:25]2)[C:26](=[O:27])[NH:28][C@@H:29]([CH2:30][C:31]2=[CH:32][CH2:33][CH2:34][CH2:35]2)[C:36](=[O:37])[C@@:38]2([CH3:39])[CH2:40][O:41]2)[cH:42][cH:43]1\"}",
"molecule": {
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"smiles": "COc1ccc(C[C@H](NC(=O)[C@H](CC#N)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1"
},
"children": [
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"metadata": "{\"ID\":\"US20140336106A1;0346;1612978\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:13][C@H:12]([C:10]([NH:9][C@@H:8]([CH2:7][c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:34][cH:33]1)[C:17](=[O:18])[NH:19][C@@H:20]([CH2:21][C:22]1=[CH:23][CH2:24][CH2:25][CH2:26]1)[C:27](=[O:28])[C@@:29]1([CH3:30])[CH2:31][O:32]1)=[O:11])[CH2:14][C:15]#[N:16]>ClCCl.O=C(O)C(F)(F)F>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][C@H:8]([NH:9][C:10](=[O:11])[C@@H:12]([NH2:13])[CH2:14][C:15]#[N:16])[C:17](=[O:18])[NH:19][C@@H:20]([CH2:21][C:22]2=[CH:23][CH2:24][CH2:25][CH2:26]2)[C:27](=[O:28])[C@@:29]2([CH3:30])[CH2:31][O:32]2)[cH:33][cH:34]1\"}",
"molecule": {
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"inchikey": "GWJDHLKLOPLLGW-AIFLQVKLSA-N",
"smiles": "COc1ccc(C[C@H](NC(=O)[C@@H](N)CC#N)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140336106A1;0345;1612977\",\"rsmi\":\"O[C:10](=[O:11])[C@H:12]([CH2:13][C:14]#[N:15])[NH:16][C:17](=[O:18])[O:19][C:20]([CH3:21])([CH3:22])[CH3:23].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][C@H:8]([NH2:9])[C:24](=[O:25])[NH:26][C@@H:27]([CH2:28][C:29]2=[CH:30][CH2:31][CH2:32][CH2:33]2)[C:34](=[O:35])[C@@:36]2([CH3:37])[CH2:38][O:39]2)[cH:40][cH:41]1>CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F.O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][C@H:8]([NH:9][C:10](=[O:11])[C@H:12]([CH2:13][C:14]#[N:15])[NH:16][C:17](=[O:18])[O:19][C:20]([CH3:21])([CH3:22])[CH3:23])[C:24](=[O:25])[NH:26][C@@H:27]([CH2:28][C:29]2=[CH:30][CH2:31][CH2:32][CH2:33]2)[C:34](=[O:35])[C@@:36]2([CH3:37])[CH2:38][O:39]2)[cH:40][cH:41]1\"}",
"molecule": {
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"inchikey": "ROVVFNCEUMIAIK-ZUHGBKBGSA-N",
"smiles": "COc1ccc(C[C@H](NC(=O)[C@H](CC#N)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1"
},
"children": [
{
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"routeId": "cmisc087l02jo5iddhk3d51c0",
"moleculeId": "m8pzupcae7lg1kl0t2mxsfnu",
"parentId": "cmisc087m02js5idd2m76dpjr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140336106A1;0680;1613075\",\"rsmi\":\"O=[C:11]([CH2:10][C@H:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[C:13](=[O:14])[OH:15])[NH2:12]>C(=NC1CCCCC1)=NC1CCCCC1.CC(C)=O.c1ccncc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:9]([CH2:10][C:11]#[N:12])[C:13](=[O:14])[OH:15]\"}",
"molecule": {
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"inchikey": "IVKMLPKBZQTAMQ-LURJTMIESA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H](CC#N)C(=O)O"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"smiles": "CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)O"
},
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}
]
},
{
"id": "cmisc087m02ju5iddlsrwtmag",
"routeId": "cmisc087l02jo5iddhk3d51c0",
"moleculeId": "no7ieosmz03x3kovp1hylnrz",
"parentId": "cmisc087m02js5idd2m76dpjr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140336106A1;0695;1613083\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:9][C@@H:8]([CH2:7][c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:27][cH:26]1)[C:10](=[O:11])[NH:12][C@@H:13]([CH2:14][C:15]1=[CH:16][CH2:17][CH2:18][CH2:19]1)[C:20](=[O:21])[C@@:22]1([CH3:23])[CH2:24][O:25]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][C@H:8]([NH2:9])[C:10](=[O:11])[NH:12][C@@H:13]([CH2:14][C:15]2=[CH:16][CH2:17][CH2:18][CH2:19]2)[C:20](=[O:21])[C@@:22]2([CH3:23])[CH2:24][O:25]2)[cH:26][cH:27]1\"}",
"molecule": {
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"smiles": "COc1ccc(C[C@H](N)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20140336106A1;0694;1613082\",\"rsmi\":\"O[C:17]([C@H:8]([CH2:7][c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:34][cH:33]1)[NH:9][C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16])=[O:18].[NH2:19][C@@H:20]([CH2:21][C:22]1=[CH:23][CH2:24][CH2:25][CH2:26]1)[C:27](=[O:28])[C@@:29]1([CH3:30])[CH2:31][O:32]1>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][c:3]1[cH:4][cH:5][c:6]([CH2:7][C@H:8]([NH:9][C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16])[C:17](=[O:18])[NH:19][C@@H:20]([CH2:21][C:22]2=[CH:23][CH2:24][CH2:25][CH2:26]2)[C:27](=[O:28])[C@@:29]2([CH3:30])[CH2:31][O:32]2)[cH:33][cH:34]1\"}",
"molecule": {
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{
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{
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}