Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@@H](C(=O)N(C)c1ccc2cc(-c3n[nH]c4c3CCC(C)(C)C4)[nH]c2c1)N1CCOCC1
InChiKey
ZZZXGCPVQQOASC-INIZCTEOSA-N
Route Content Hash
e78a1cfb4fd6d56e52907f92057964db74e86abd415f977be85e60aec0ca7cdc
Route Signature
097354181c5ba8452980cc09066173d7d6f2d850729b33ec47769abdc1b135e0
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07qg00qr5iddfud4atyj",
"signature": "097354181c5ba8452980cc09066173d7d6f2d850729b33ec47769abdc1b135e0",
"contentHash": "e78a1cfb4fd6d56e52907f92057964db74e86abd415f977be85e60aec0ca7cdc",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07qg00qq5iddh19j1lax",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-05392",
"moleculeId": "okk61nc08mzs4f4m5v26k30w",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "okk61nc08mzs4f4m5v26k30w",
"inchikey": "ZZZXGCPVQQOASC-INIZCTEOSA-N",
"smiles": "C[C@@H](C(=O)N(C)c1ccc2cc(-c3n[nH]c4c3CCC(C)(C)C4)[nH]c2c1)N1CCOCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07qh00qs5iddsq3sdz2m",
"routeId": "cmisc07qg00qr5iddfud4atyj",
"moleculeId": "okk61nc08mzs4f4m5v26k30w",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130116240A1;0949;1363854\",\"rsmi\":\"O[C:3]([C@H:2]([CH3:1])[N:27]1[CH2:28][CH2:29][O:30][CH2:31][CH2:32]1)=[O:4].[NH:5]([CH3:6])[c:7]1[cH:8][cH:9][c:10]2[cH:11][c:12](-[c:13]3[n:14][nH:15][c:16]4[c:17]3[CH2:18][CH2:19][C:20]([CH3:21])([CH3:22])[CH2:23]4)[nH:24][c:25]2[cH:26]1>CCN=C=NCCCN(C)C.Cl.ClC(Cl)Cl.O.c1ccncc1>[CH3:1][C@@H:2]([C:3](=[O:4])[N:5]([CH3:6])[c:7]1[cH:8][cH:9][c:10]2[cH:11][c:12](-[c:13]3[n:14][nH:15][c:16]4[c:17]3[CH2:18][CH2:19][C:20]([CH3:21])([CH3:22])[CH2:23]4)[nH:24][c:25]2[cH:26]1)[N:27]1[CH2:28][CH2:29][O:30][CH2:31][CH2:32]1\"}",
"molecule": {
"id": "okk61nc08mzs4f4m5v26k30w",
"inchikey": "ZZZXGCPVQQOASC-INIZCTEOSA-N",
"smiles": "C[C@@H](C(=O)N(C)c1ccc2cc(-c3n[nH]c4c3CCC(C)(C)C4)[nH]c2c1)N1CCOCC1"
},
"children": [
{
"id": "cmisc07qh00qt5iddp8kyzrqa",
"routeId": "cmisc07qg00qr5iddfud4atyj",
"moleculeId": "b0jm8i1ytvne91htmejit7j9",
"parentId": "cmisc07qh00qs5iddsq3sdz2m",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130116240A1;0946;1363853\",\"rsmi\":\"O=C(OCc1ccccc1)[N:2]([CH3:1])[c:3]1[cH:4][cH:5][c:6]2[cH:7][c:8](-[c:9]3[n:10][nH:11][c:12]4[c:13]3[CH2:14][CH2:15][C:16]([CH3:17])([CH3:18])[CH2:19]4)[nH:20][c:21]2[cH:22]1>C.CCO.O=CO.N.[Pd]>[CH3:1][NH:2][c:3]1[cH:4][cH:5][c:6]2[cH:7][c:8](-[c:9]3[n:10][nH:11][c:12]4[c:13]3[CH2:14][CH2:15][C:16]([CH3:17])([CH3:18])[CH2:19]4)[nH:20][c:21]2[cH:22]1\"}",
"molecule": {
"id": "b0jm8i1ytvne91htmejit7j9",
"inchikey": "CKGURMJZTVPJFU-UHFFFAOYSA-N",
"smiles": "CNc1ccc2cc(-c3n[nH]c4c3CCC(C)(C)C4)[nH]c2c1"
},
"children": [
{
"id": "cmisc07qh00qv5iddgc2mn7g1",
"routeId": "cmisc07qg00qr5iddfud4atyj",
"moleculeId": "vdhb351tyfpcqpd7ddk0umhu",
"parentId": "cmisc07qh00qt5iddp8kyzrqa",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vdhb351tyfpcqpd7ddk0umhu",
"inchikey": "PAIVQVTZXYBNJA-UHFFFAOYSA-N",
"smiles": "CN(C(=O)OCc1ccccc1)c1ccc2cc(-c3n[nH]c4c3CCC(C)(C)C4)[nH]c2c1"
},
"children": []
}
]
},
{
"id": "cmisc07qh00qu5idd6aplku7y",
"routeId": "cmisc07qg00qr5iddfud4atyj",
"moleculeId": "a3yqy5od44vi30ckvj6pxv5k",
"parentId": "cmisc07qh00qs5iddsq3sdz2m",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130116240A1;0885;1363834\",\"rsmi\":\"c1ccc(C[O:5][C:3]([C@H:2]([CH3:1])[N:6]2[CH2:7][CH2:8][O:9][CH2:10][CH2:11]2)=[O:4])cc1>C.CO.O.O.[Pd+2]>[CH3:1][C@@H:2]([C:3](=[O:4])[OH:5])[N:6]1[CH2:7][CH2:8][O:9][CH2:10][CH2:11]1\"}",
"molecule": {
"id": "a3yqy5od44vi30ckvj6pxv5k",
"inchikey": "WEJKUVSYIGOBAR-LURJTMIESA-N",
"smiles": "C[C@@H](C(=O)O)N1CCOCC1"
},
"children": [
{
"id": "cmisc07qh00qw5idds2v181bc",
"routeId": "cmisc07qg00qr5iddfud4atyj",
"moleculeId": "vnofxvggjaqp4du1a6cpkweb",
"parentId": "cmisc07qh00qu5idd6aplku7y",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130116240A1;0883;1363833\",\"rsmi\":\"Br[CH2:14][CH2:15][O:16][CH2:17][CH2:18]Br.[CH3:1][C@@H:2]([C:3](=[O:4])[O:5][CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1)[NH2:13]>CCN(CC)CC.CCOC(C)=O.CS(C)=O.Cc1ccc(S(=O)(=O)O)cc1.O>[CH3:1][C@@H:2]([C:3](=[O:4])[O:5][CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1)[N:13]1[CH2:14][CH2:15][O:16][CH2:17][CH2:18]1\"}",
"molecule": {
"id": "vnofxvggjaqp4du1a6cpkweb",
"inchikey": "MCQNGKPZAIWHQM-LBPRGKRZSA-N",
"smiles": "C[C@@H](C(=O)OCc1ccccc1)N1CCOCC1"
},
"children": [
{
"id": "cmisc07qi00qx5iddcvu8s4bg",
"routeId": "cmisc07qg00qr5iddfud4atyj",
"moleculeId": "xz0prtfxk2aa65dhf3risipn",
"parentId": "cmisc07qh00qw5idds2v181bc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xz0prtfxk2aa65dhf3risipn",
"inchikey": "FOZVXADQAHVUSV-UHFFFAOYSA-N",
"smiles": "BrCCOCCBr"
},
"children": []
},
{
"id": "cmisc07qi00qy5iddgtklpe3p",
"routeId": "cmisc07qg00qr5iddfud4atyj",
"moleculeId": "nsiinuh4otks7ervh7ldrd87",
"parentId": "cmisc07qh00qw5idds2v181bc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nsiinuh4otks7ervh7ldrd87",
"inchikey": "YGYLYUIRSJSFJS-QMMMGPOBSA-N",
"smiles": "C[C@H](N)C(=O)OCc1ccccc1"
},
"children": []
}
]
}
]
}
]
}
}