Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1C(=O)COc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4(NC(=O)OC(C)(C)C)CCOCC4)cc3)cc21
InChiKey
IQRDNVNANMCMDN-QFIPXVFZSA-N
Route Content Hash
6acd74afb52107e2d79761c926f43908d1fb647e381630305cfd5cdcff0f1dd6
Route Signature
f57834f0889e353742afaad8a6231aa9e6ecb06b6accc6e8322b4ce3dd24c272
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": "cmisbzwyw013xzfddhhr60erc",
"signature": "f57834f0889e353742afaad8a6231aa9e6ecb06b6accc6e8322b4ce3dd24c272",
"contentHash": "6acd74afb52107e2d79761c926f43908d1fb647e381630305cfd5cdcff0f1dd6",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisbzwyw013wzfddgv0zgdcn",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-00871",
"moleculeId": "arncah0tfa5kpf9s1d19w01d",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "arncah0tfa5kpf9s1d19w01d",
"inchikey": "IQRDNVNANMCMDN-QFIPXVFZSA-N",
"smiles": "CN1C(=O)COc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4(NC(=O)OC(C)(C)C)CCOCC4)cc3)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwyw013yzfdd74rryrek",
"routeId": "cmisbzwyw013xzfddhhr60erc",
"moleculeId": "arncah0tfa5kpf9s1d19w01d",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120329775A1;0359;1314750\",\"rsmi\":\"O=[C:17]([C@H:16]([CH2:15][c:14]1[cH:13][cH:12][c:11](-[c:10]2[cH:9][c:8]3[c:7]([cH:39][cH:38]2)[O:6][CH2:5][C:3](=[O:4])[N:2]3[CH3:1])[cH:37][cH:36]1)[NH:19][C:20](=[O:21])[C:22]1([NH:23][C:24](=[O:25])[O:26][C:27]([CH3:28])([CH3:29])[CH3:30])[CH2:31][CH2:32][O:33][CH2:34][CH2:35]1)[NH2:18]>CC[N+](CC)(CC)S(=O)(=O)N=C([O-])OC.ClCCl>[CH3:1][N:2]1[C:3](=[O:4])[CH2:5][O:6][c:7]2[c:8]1[cH:9][c:10](-[c:11]1[cH:12][cH:13][c:14]([CH2:15][C@@H:16]([C:17]#[N:18])[NH:19][C:20](=[O:21])[C:22]3([NH:23][C:24](=[O:25])[O:26][C:27]([CH3:28])([CH3:29])[CH3:30])[CH2:31][CH2:32][O:33][CH2:34][CH2:35]3)[cH:36][cH:37]1)[cH:38][cH:39]2\"}",
"molecule": {
"id": "arncah0tfa5kpf9s1d19w01d",
"inchikey": "IQRDNVNANMCMDN-QFIPXVFZSA-N",
"smiles": "CN1C(=O)COc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4(NC(=O)OC(C)(C)C)CCOCC4)cc3)cc21"
},
"children": [
{
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"moleculeId": "edl0ozta6e9tnfayjn3xi7hh",
"parentId": "cmisbzwyw013yzfdd74rryrek",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120329775A1;0356;1314749\",\"rsmi\":\"CC1(C)OB([c:10]2[cH:9][c:8]3[c:7]([cH:40][cH:39]2)[O:6][CH2:5][C:3](=[O:4])[N:2]3[CH3:1])OC1(C)C.I[c:11]1[cH:12][cH:13][c:14]([CH2:15][C@H:16]([NH:17][C:18](=[O:19])[C:20]2([NH:21][C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[CH2:29][CH2:30][O:31][CH2:32][CH2:33]2)[C:34]([NH2:35])=[O:36])[cH:37][cH:38]1>CC#N.O=C(O)O.[Na+].[Na+]>[CH3:1][N:2]1[C:3](=[O:4])[CH2:5][O:6][c:7]2[c:8]1[cH:9][c:10](-[c:11]1[cH:12][cH:13][c:14]([CH2:15][C@H:16]([NH:17][C:18](=[O:19])[C:20]3([NH:21][C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[CH2:29][CH2:30][O:31][CH2:32][CH2:33]3)[C:34]([NH2:35])=[O:36])[cH:37][cH:38]1)[cH:39][cH:40]2\"}",
"molecule": {
"id": "edl0ozta6e9tnfayjn3xi7hh",
"inchikey": "VFYVKRGTKDUWOH-NRFANRHFSA-N",
"smiles": "CN1C(=O)COc2ccc(-c3ccc(C[C@H](NC(=O)C4(NC(=O)OC(C)(C)C)CCOCC4)C(N)=O)cc3)cc21"
},
"children": [
{
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"parentId": "cmisbzwyw013zzfddnmrfetaw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120329775A1;0237;1314721\",\"rsmi\":\"O[C:10]([C:9]1([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:25][CH2:26][O:27][CH2:28][CH2:29]1)=[O:11].[NH2:12][C@@H:13]([CH2:14][c:15]1[cH:16][cH:17][c:18]([I:19])[cH:20][cH:21]1)[C:22]([NH2:23])=[O:24]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C=O.F[B-](F)(F)F>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C:9]1([C:10](=[O:11])[NH:12][C@@H:13]([CH2:14][c:15]2[cH:16][cH:17][c:18]([I:19])[cH:20][cH:21]2)[C:22]([NH2:23])=[O:24])[CH2:25][CH2:26][O:27][CH2:28][CH2:29]1\"}",
"molecule": {
"id": "spn86zxzidjvy6dewq7ms2yu",
"inchikey": "GHNNPRUUZNXUGI-HNNXBMFYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](Cc2ccc(I)cc2)C(N)=O)CCOCC1"
},
"children": [
{
"id": "cmisbzwyx0142zfddhrvazdoi",
"routeId": "cmisbzwyw013xzfddhhr60erc",
"moleculeId": "acyonupo4ivp5d78zr69psdw",
"parentId": "cmisbzwyw0140zfddwll1iq6y",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "acyonupo4ivp5d78zr69psdw",
"inchikey": "SPPDKPRJPFTBEV-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(O)=NC1(C(=O)O)CCOCC1"
},
"children": []
},
{
"id": "cmisbzwyx0143zfddlnsx13t1",
"routeId": "cmisbzwyw013xzfddhhr60erc",
"moleculeId": "mebiyh4o8mp3psn6pevmq4hy",
"parentId": "cmisbzwyw0140zfddwll1iq6y",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120329775A1;0233;1314720\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:5][C@H:4]([C:2]([NH2:1])=[O:3])[CH2:6][c:7]1[cH:8][cH:9][c:10]([I:11])[cH:12][cH:13]1>ClCCl.O=C(O)C(F)(F)F>[NH2:1][C:2](=[O:3])[C@@H:4]([NH2:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([I:11])[cH:12][cH:13]1\"}",
"molecule": {
"id": "mebiyh4o8mp3psn6pevmq4hy",
"inchikey": "AQQGIRLSOBZONA-QMMMGPOBSA-N",
"smiles": "NC(=O)[C@@H](N)Cc1ccc(I)cc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20120329775A1;0230;1314719\",\"rsmi\":\"O[C:18]([C@@H:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:10][c:11]1[cH:12][cH:13][c:14]([I:15])[cH:16][cH:17]1)=[O:20].[NH3:19]>CCN1CCOCC1.CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C=O.F[B-](F)(F)F.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:9]([CH2:10][c:11]1[cH:12][cH:13][c:14]([I:15])[cH:16][cH:17]1)[C:18]([NH2:19])=[O:20]\"}",
"molecule": {
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"inchikey": "FGLIDWYLHHPLPF-NSHDSACASA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O"
},
"children": [
{
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"molecule": {
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"smiles": "CC(C)(C)OC(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)O"
},
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},
{
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"molecule": {
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"smiles": "N"
},
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}
]
}
]
}
]
},
{
"id": "cmisbzwyx0141zfdd6scm0h0j",
"routeId": "cmisbzwyw013xzfddhhr60erc",
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"parentId": "cmisbzwyw013zzfddnmrfetaw",
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20120329775A1;0353;1314748\",\"rsmi\":\"Br[c:10]1[cH:9][c:8]2[c:7]([cH:21][cH:20]1)[O:6][CH2:5][C:3](=[O:4])[N:2]2[CH3:1].CC1(C)OB([B:11]2[O:12][C:13]([CH3:14])([CH3:15])[C:16]([CH3:17])([CH3:18])[O:19]2)OC1(C)C>CC#N.CC(=O)O.[K+]>[CH3:1][N:2]1[C:3](=[O:4])[CH2:5][O:6][c:7]2[c:8]1[cH:9][c:10]([B:11]1[O:12][C:13]([CH3:14])([CH3:15])[C:16]([CH3:17])([CH3:18])[O:19]1)[cH:20][cH:21]2\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US20120329775A1;0350;1314747\",\"rsmi\":\"I[CH3:1].[NH:2]1[C:3](=[O:4])[CH2:5][O:6][c:7]2[c:8]1[cH:9][c:10]([Br:11])[cH:12][cH:13]2>CN(C)C=O.[HH].[Na+]>[CH3:1][N:2]1[C:3](=[O:4])[CH2:5][O:6][c:7]2[c:8]1[cH:9][c:10]([Br:11])[cH:12][cH:13]2\"}",
"molecule": {
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{
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}
]
}
]
}
]
}
}