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 Signature
d78dadd93b6c185a247056963769ffefa448099dbbb11c2069d836689b343719
Synthesis route with 5 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_603c236d633ba8ef58120ac2",
"signature": "d78dadd93b6c185a247056963769ffefa448099dbbb11c2069d836689b343719",
"contentHash": "87906a13c06fc91d0c2510fc67c30fec1c24cdb4997fc777e193039d781587c8",
"length": 5,
"isConvergent": true
},
"target": {
"id": "sa_9473aacc39c3f9e76a7183d3",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-01418",
"moleculeId": "sa_54f64d1aede688622a5093a5",
"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",
"routeLength": 5,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_54f64d1aede688622a5093a5",
"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": "10171",
"routeId": "sa_603c236d633ba8ef58120ac2",
"moleculeId": "sa_54f64d1aede688622a5093a5",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_54f64d1aede688622a5093a5",
"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"
},
"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",
"reactionStepId": "sa_95bc4d3710621c718457ac59",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_95bc4d3710621c718457ac59",
"reactionHash": "51728874d00785cbfa78c6ba4ed95024f9f69d241432d8b4b959db858825337e"
},
"children": [
{
"id": "10172",
"routeId": "sa_603c236d633ba8ef58120ac2",
"moleculeId": "sa_97744f18f813d5a415c2fb4e",
"parentId": "10171",
"isLeaf": false,
"molecule": {
"id": "sa_97744f18f813d5a415c2fb4e",
"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"
},
"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",
"reactionStepId": "sa_d862ccbd3a152befebdba6f2",
"template": null,
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"reactionStep": {
"id": "sa_d862ccbd3a152befebdba6f2",
"reactionHash": "8a51a2ac454ed2863000b2daef262cead7e55e6b4bc9f767413b516bcf2c08fc"
},
"children": [
{
"id": "10173",
"routeId": "sa_603c236d633ba8ef58120ac2",
"moleculeId": "sa_affa56cfd371276ab3570bce",
"parentId": "10172",
"isLeaf": false,
"molecule": {
"id": "sa_affa56cfd371276ab3570bce",
"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"
},
"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",
"reactionStepId": "sa_d266379290c4b5926377c863",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
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"reactionHash": "3ac42700c070c866facaabb02a3e1297215a36f231c533244c579f3dc7edd9d2"
},
"children": [
{
"id": "10174",
"routeId": "sa_603c236d633ba8ef58120ac2",
"moleculeId": "sa_dd328a1201fc2643cebf1978",
"parentId": "10173",
"isLeaf": false,
"molecule": {
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"inchikey": "IVKMLPKBZQTAMQ-LURJTMIESA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H](CC#N)C(=O)O"
},
"smiles": "CC(C)(C)OC(=O)N[C@@H](CC#N)C(=O)O",
"reactionStepId": "sa_31f11d28d47234a045f5081a",
"template": null,
"metadata": "{\"annotations\":{\"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]\"},\"mapped_reaction_smiles\":\"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]\"}",
"reactionStep": {
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"reactionHash": "c0fc17ca5a7ce25c1c64ec82daea70f21ba32abb5af43c3e4bf93b96bc530f3d"
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"children": [
{
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"routeId": "sa_603c236d633ba8ef58120ac2",
"moleculeId": "sa_64f5bfb32c0803f6dc2209b1",
"parentId": "10174",
"isLeaf": true,
"molecule": {
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"inchikey": "FYYSQDHBALBGHX-YFKPBYRVSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)O"
},
"smiles": "CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
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}
]
},
{
"id": "10176",
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"moleculeId": "sa_77de4a964dd6619b8c0dda62",
"parentId": "10173",
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"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"
},
"smiles": "COc1ccc(C[C@H](N)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1",
"reactionStepId": "sa_88bc8ae75b7e2d3d9eb5d07f",
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"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
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"children": [
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},
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