Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nc(N2CCN(Cc3ccc4nonc4c3)C2=O)sc1C(=O)NCc1cccnc1
InChiKey
KMVIVKVOSGUFQG-UHFFFAOYSA-N
Route Signature
6ea47d956f4b646d0e7836de8ad7a83ef0980f0226ac19c1dfb3e1393d7d2895
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc003g01mx19ddjq458gej",
"signature": "6ea47d956f4b646d0e7836de8ad7a83ef0980f0226ac19c1dfb3e1393d7d2895",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc003g01mw19ddblfpwd17",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-07598",
"moleculeId": "uiqlogvkxddt1w487yj12i33",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "uiqlogvkxddt1w487yj12i33",
"inchikey": "KMVIVKVOSGUFQG-UHFFFAOYSA-N",
"smiles": "Cc1nc(N2CCN(Cc3ccc4nonc4c3)C2=O)sc1C(=O)NCc1cccnc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc003h01my19ddedvcmnte",
"routeId": "cmisc003g01mx19ddjq458gej",
"moleculeId": "uiqlogvkxddt1w487yj12i33",
"parentId": null,
"reactionStepId": "icynpbsdutxizt02tcn41owh",
"isLeaf": false,
"molecule": {
"id": "uiqlogvkxddt1w487yj12i33",
"inchikey": "KMVIVKVOSGUFQG-UHFFFAOYSA-N",
"smiles": "Cc1nc(N2CCN(Cc3ccc4nonc4c3)C2=O)sc1C(=O)NCc1cccnc1"
},
"reactionStep": {
"id": "icynpbsdutxizt02tcn41owh",
"reactionHash": "33b6fec492264dd6c3bbb4413108be0c5855d8519ca8f4387f1be4fc77439c8f",
"template": null,
"metadata": "{\"ID\":\"US08293768B2;1367;1242437\",\"rsmi\":\"O[C:4]([c:3]1[c:2]([CH3:1])[n:32][c:15]([N:16]2[CH2:17][CH2:18][N:19]([CH2:20][c:21]3[cH:22][c:23]4[n:24][o:25][n:26][c:27]4[cH:28][cH:29]3)[C:30]2=[O:31])[s:14]1)=[O:5].[NH2:6][CH2:7][c:8]1[cH:9][cH:10][cH:11][n:12][cH:13]1>Cc1nc(N2CCN(Cc3csc4ccc(Cl)cc34)C2=O)sc1C(=O)O>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][n:12][cH:13]2)[s:14][c:15]([N:16]2[CH2:17][CH2:18][N:19]([CH2:20][c:21]3[cH:22][c:23]4[n:24][o:25][n:26][c:27]4[cH:28][cH:29]3)[C:30]2=[O:31])[n:32]1\"}"
},
"children": [
{
"id": "cmisc003h01mz19ddkefi6ucx",
"routeId": "cmisc003g01mx19ddjq458gej",
"moleculeId": "z7rolpvxcdajwhg7k6exabem",
"parentId": "cmisc003h01my19ddedvcmnte",
"reactionStepId": "vqr66a110gwdje49dbl6m2k4",
"isLeaf": false,
"molecule": {
"id": "z7rolpvxcdajwhg7k6exabem",
"inchikey": "IUHOAVXCEIJBJZ-UHFFFAOYSA-N",
"smiles": "Cc1nc(N2CCN(Cc3ccc4nonc4c3)C2=O)sc1C(=O)O"
},
"reactionStep": {
"id": "vqr66a110gwdje49dbl6m2k4",
"reactionHash": "afd5dc37e647ccbff383de2c79eec2104d754584a66e2c735dd91e51fcd15b10",
"template": null,
"metadata": "{\"ID\":\"US08293768B2;1143;1242325\",\"rsmi\":\"CC[O:6][C:4]([c:3]1[c:2]([CH3:1])[n:25][c:8]([N:9]2[CH2:10][CH2:11][N:12]([CH2:13][c:14]3[cH:15][c:16]4[n:17][o:18][n:19][c:20]4[cH:21][cH:22]3)[C:23]2=[O:24])[s:7]1)=[O:5]>CCOC(=O)c1sc(N2CCN(Cc3ccc(C(F)(F)F)cc3)C2=O)cc1C>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[s:7][c:8]([N:9]2[CH2:10][CH2:11][N:12]([CH2:13][c:14]3[cH:15][c:16]4[n:17][o:18][n:19][c:20]4[cH:21][cH:22]3)[C:23]2=[O:24])[n:25]1\"}"
},
"children": [
{
"id": "cmisc003h01n119dd8zjloudy",
"routeId": "cmisc003g01mx19ddjq458gej",
"moleculeId": "xg882mgs13xjd49n5xqs29kf",
"parentId": "cmisc003h01mz19ddkefi6ucx",
"reactionStepId": "wlcsfhhj37r1qt56q7kshx7i",
"isLeaf": false,
"molecule": {
"id": "xg882mgs13xjd49n5xqs29kf",
"inchikey": "LZBTVMMXPUEUMI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1sc(N2CCN(Cc3ccc4nonc4c3)C2=O)nc1C"
},
"reactionStep": {
"id": "wlcsfhhj37r1qt56q7kshx7i",
"reactionHash": "d33fe81ee3b9a17186dcbe2d1ee0d5369e3ef8b935c43761343071d8d386fd03",
"template": null,
"metadata": "{\"ID\":\"US08293768B2;1105;1242307\",\"rsmi\":\"Br[CH2:15][c:16]1[cH:17][c:18]2[n:19][o:20][n:21][c:22]2[cH:23][cH:24]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]([N:11]2[CH2:12][CH2:13][NH:14][C:25]2=[O:26])[s:27]1>FC(F)(F)c1ccc(CBr)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]([N:11]2[CH2:12][CH2:13][N:14]([CH2:15][c:16]3[cH:17][c:18]4[n:19][o:20][n:21][c:22]4[cH:23][cH:24]3)[C:25]2=[O:26])[s:27]1\"}"
},
"children": [
{
"id": "cmisc003i01n219ddx1o8wy0f",
"routeId": "cmisc003g01mx19ddjq458gej",
"moleculeId": "fe58bbh2rhvi49mwl6eu968g",
"parentId": "cmisc003h01n119dd8zjloudy",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "fe58bbh2rhvi49mwl6eu968g",
"inchikey": "BUJFLTNYWUEROF-UHFFFAOYSA-N",
"smiles": "BrCc1ccc2nonc2c1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc003i01n319dd9qzh33t2",
"routeId": "cmisc003g01mx19ddjq458gej",
"moleculeId": "kxkk7pahjld8tfeeas831nnt",
"parentId": "cmisc003h01n119dd8zjloudy",
"reactionStepId": "y7lh6igqvu96mor4pdmgb9ho",
"isLeaf": false,
"molecule": {
"id": "kxkk7pahjld8tfeeas831nnt",
"inchikey": "DKAUQWJNSZRYMD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1sc(N2CCNC2=O)nc1C"
},
"reactionStep": {
"id": "y7lh6igqvu96mor4pdmgb9ho",
"reactionHash": "50e4ae5d0901f5c47b3c5a7a161661874ae7302b5fcf8547549bd5a088e8393e",
"template": null,
"metadata": "{\"ID\":\"US08293768B2;0841;1242178\",\"rsmi\":\"Cl[CH2:12][CH2:13][N:14]=[C:15]=[O:16].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]([NH2:11])[s:17]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)O.I.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]([N:11]2[CH2:12][CH2:13][NH:14][C:15]2=[O:16])[s:17]1\"}"
},
"children": [
{
"id": "cmisc003i01n419dd7pimpf41",
"routeId": "cmisc003g01mx19ddjq458gej",
"moleculeId": "umuvkjqfiunl88iocqtcnsy5",
"parentId": "cmisc003i01n319dd9qzh33t2",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "umuvkjqfiunl88iocqtcnsy5",
"inchikey": "WZHUPCREDVWLKC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1sc(=N)[nH]c1C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc003i01n519ddiijqsv93",
"routeId": "cmisc003g01mx19ddjq458gej",
"moleculeId": "xds4yowjbcsgyirzw04e580l",
"parentId": "cmisc003i01n319dd9qzh33t2",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "xds4yowjbcsgyirzw04e580l",
"inchikey": "BCMYXYHEMGPZJN-UHFFFAOYSA-N",
"smiles": "O=C=NCCCl"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc003h01n019ddcpb6i7m3",
"routeId": "cmisc003g01mx19ddjq458gej",
"moleculeId": "rk6h88h8mwtxxzfytbc9h5qn",
"parentId": "cmisc003h01my19ddedvcmnte",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "rk6h88h8mwtxxzfytbc9h5qn",
"inchikey": "HDOUGSFASVGDCS-UHFFFAOYSA-N",
"smiles": "NCc1cccnc1"
},
"reactionStep": null,
"children": []
}
]
}
}